31
1   SCF Done:  E(RM06) =  -801.3318736
 C                 -3.99467700    1.75399600    0.51788600
 C                 -2.77855800    1.07498400    0.53552900
 C                 -2.69204300   -0.23033800    0.03202100
 C                 -3.84490600   -0.84533800   -0.47356300
 C                 -5.05528500   -0.16072200   -0.49999000
 C                 -5.13296400    1.14142000   -0.00458800
 H                 -4.05243800    2.76068800    0.91847800
 H                 -1.91325300    1.56366300    0.97089200
 H                 -3.78155800   -1.85997900   -0.84997500
 H                 -5.93865900   -0.64295300   -0.90560600
 H                 -6.07792000    1.67478500   -0.02116200
 C                 -1.42516400   -1.03300300    0.03884300
 O                 -1.45365400   -2.26492400    0.04084100
 N                 -0.26826000   -0.30918800    0.02578700
 C                  1.05724100   -0.76038200    0.05237100
 C                  2.05264300    0.27264700   -0.03040300
 C                  1.45776100   -2.08017100    0.15152400
 C                  3.43267000   -0.08062800   -0.01093400
 C                  2.83223500   -2.40968300    0.17136500
 H                  0.71999800   -2.86490000    0.21181000
 C                  2.53642200    2.51619400   -0.20733400
 C                  4.37072000    0.97765200   -0.09963900
 C                  3.80610800   -1.44475200    0.09248000
 H                  3.10955600   -3.45581400    0.25046500
 C                  3.92704900    2.27325700   -0.19830400
 H                  2.16434700    3.53468800   -0.28342300
 H                  5.43189600    0.74877300   -0.08867300
 H                  4.85894400   -1.70761700    0.10680200
 H                  4.61909500    3.10478900   -0.26805000
 N                  1.62894900    1.56260300   -0.12631200
 H                 -0.33110300    0.69856200   -0.06819900

34
1-m   SCF Done:  E(RM06) =  -840.6248739
 C                  3.60718400    1.99867300   -0.93437500
 C                  2.47703600    1.18794300   -0.90311400
 C                  2.47624700   -0.02238800   -0.19491400
 C                  3.63146700   -0.43319900    0.50612400
 C                  4.74820700    0.40914800    0.47437500
 C                  4.74703800    1.60648900   -0.23797800
 H                  3.59504400    2.92561800   -1.49799500
 H                  1.59398700    1.48889700   -1.45728900
 H                  5.63846500    0.11757800    1.02345800
 H                  5.63534400    2.23023700   -0.24609400
 C                  1.25538600   -0.89577900   -0.23777100
 O                  1.32751400   -2.11557500   -0.38874100
 N                  0.07372400   -0.22301200   -0.10311500
 C                 -1.23742800   -0.71182200   -0.15702800
 C                 -2.26242100    0.27070800    0.06345800
 C                 -1.59816400   -2.02388000   -0.40264900
 C                 -3.63095000   -0.12423700    0.02804400
 C                 -2.96180600   -2.39520200   -0.43455800
 H                 -0.83732500   -2.77056600   -0.56890100
 C                 -2.81186600    2.46288000    0.49898000
 C                 -4.59957800    0.88600300    0.25032400
 C                 -3.96342800   -1.47945100   -0.22482400
 H                 -3.20787500   -3.43375000   -0.63057300
 C                 -4.19423600    2.17671200    0.48543300
 H                 -2.47004800    3.47834700    0.68229300
 H                 -5.65322400    0.62514000    0.23137000
 H                 -5.00748000   -1.77445400   -0.25009300
 H                 -4.90973400    2.97258900    0.65820800
 N                 -1.87694000    1.55472500    0.29819200
 H                  0.11365600    0.77157200    0.09250000
 C                  3.70498200   -1.72033800    1.29089100
 H                  2.80810600   -1.89119200    1.89089600
 H                  3.81263000   -2.58486500    0.63007100
 H                  4.56482100   -1.70610100    1.96402900
 
29
Co(acac)2   SCF Done:  E(RM06) =  -836.1093645
 Co                -0.00000500   -0.00000600   -0.00014900
 O                  1.29892200   -1.37861800    0.00007800
 O                  1.29888700    1.37860200   -0.00071800
 C                  2.57311900   -1.23438600    0.00039900
 C                  2.57308100    1.23442000   -0.00051000
 C                  3.36083600   -2.51634400    0.00106100
 H                  4.43724000   -2.34480400    0.00184800
 H                  3.09362700   -3.11026300    0.88079700
 H                  3.09500900   -3.11028100   -0.87909500
 C                  3.23345600    0.00002400    0.00007700
 H                  4.31546100    0.00004300    0.00028100
 C                  3.36076800    2.51639800   -0.00046900
 H                  3.09252300    3.11151400   -0.87905600
 H                  3.09595600    3.10910900    0.88083800
 H                  4.43717300    2.34487800   -0.00262000
 O                 -1.29890600   -1.37863000   -0.00028600
 O                 -1.29891300    1.37861100   -0.00014400
 C                 -2.57307000   -1.23441300   -0.00017400
 C                 -2.57312800    1.23439400    0.00052700
 C                 -3.23345500   -0.00001000    0.00046500
 C                 -3.36077900   -2.51638500   -0.00087100
 H                 -3.09410900   -3.11081500    0.87871500
 H                 -4.43717100   -2.34484500   -0.00057900
 H                 -3.09426800   -3.10976900   -0.88116700
 C                 -3.36082100    2.51636000    0.00097100
 H                 -3.09332400    3.11064900    0.88036400
 H                 -3.09527200    3.10992100   -0.87952700
 H                 -4.43722500    2.34482500    0.00216400
 H                 -4.31545500   -0.00007200    0.00075900
 
22
Mn(OAc)3   SCF Done:  E(RM06) =  -789.6806982
 O                 -1.25745300    1.31395900    0.79330000
 C                 -0.82417500    2.22478400    0.00923100
 C                 -1.39295000    3.59942200   -0.00515900
 H                 -2.40757000    3.55973500   -0.41265500
 H                 -1.46143800    3.98510900    1.01409200
 H                 -0.78387400    4.26157300   -0.61903600
 O                  1.80064000    0.44511000    0.76668300
 C                  2.37035100   -0.41013000    0.00922300
 C                  3.84285100   -0.62388900    0.00855700
 H                  4.27357900   -0.32770200    0.96491400
 H                  4.07537200   -1.66671100   -0.20950300
 H                  4.28619700   -0.00472900   -0.77813300
 O                 -1.66444900   -0.81734300   -0.78789900
 C                 -1.53699900   -1.82414400   -0.01603800
 O                 -0.51854900   -1.78673200    0.75012400
 C                 -2.52227700   -2.93896400    0.01537800
 H                 -2.05201900   -3.85752300    0.36593200
 H                 -3.32773200   -2.67636700    0.70881500
 H                 -2.96008800   -3.08607600   -0.97248800
 O                  1.58162800   -1.04272800   -0.76504100
 O                  0.11447200    1.85571500   -0.76828700
 Mn                 0.01145800   -0.00374500   -0.00400600
 
17 
R1   SCF Done:  E(RM06) =  -347.5276333 
 C                 -2.52723900   -0.19973800    0.00005500
 C                 -3.62683800    0.49752900    0.00044800
 H                 -4.11039000    0.80314200   -0.92597500
 C                 -1.42362200   -0.90931600   -0.00038800
 C                 -0.04549800   -0.38293200   -0.00027300
 C                  1.02813100   -1.28642500    0.00000700
 C                  0.23849600    0.99322100   -0.00037100
 C                  2.34525300   -0.83143400    0.00029300
 H                  0.82549400   -2.35344700    0.00007000
 C                  1.55327200    1.44557000   -0.00009700
 H                 -0.57716500    1.70999300   -0.00061400
 C                  2.61410400    0.53607300    0.00026200
 H                  3.16122900   -1.54752100    0.00054800
 H                  1.75346600    2.51263800   -0.00018500
 H                  3.63920000    0.89253400    0.00040600
 H                 -4.11054800    0.80253200    0.92696100
 H                 -1.51764400   -1.99515700   -0.00082800 
 
30
R2   SCF Done:  E(RM06) =  -995.6577792
 C                  0.15451900    3.24796800   -0.59700400
 C                  0.10037000    1.97513900   -0.88041700
 C                  0.20554000    4.51192200   -0.29425800
 H                  0.07291900    1.62568900   -1.91118900
 H                 -0.70104800    5.09585000   -0.15602900
 H                  1.15612100    5.02563800   -0.17358100
 C                 -1.47947800   -0.25150500    0.06049900
 C                 -2.52661300   -0.24915700    0.98789300
 C                 -1.61413300   -0.96255900   -1.13958500
 C                 -3.69830900   -0.95526800    0.71809300
 H                 -2.42433600    0.30060700    1.91720700
 C                 -2.78742700   -1.66311300   -1.40557000
 H                 -0.80571000   -0.97639000   -1.86389700
 C                 -3.82948300   -1.66080500   -0.47667600
 H                 -4.50649000   -0.95340300    1.44229900
 H                 -2.88801400   -2.21316300   -2.33554200
 H                 -4.74218800   -2.20966500   -0.68555900
 C                  1.44708000   -0.38143900    0.14768400
 C                  1.40993200   -1.70071500    0.62185000
 C                  2.61957000    0.10644700   -0.44308500
 C                  2.52987400   -2.51873000    0.50031100
 H                  0.50953100   -2.09246800    1.08352500
 C                  3.73707800   -0.71742500   -0.56473400
 H                  2.66337600    1.12674800   -0.80903500
 C                  3.69321900   -2.02887800   -0.09414200
 H                  2.49346100   -3.53913700    0.86746000
 H                  4.64065800   -0.33365200   -1.02697800
 H                  4.56405600   -2.66926800   -0.19019300
 P                  0.02068200    0.71858800    0.42873100
 O                 -0.01412500    1.31531400    1.82067400
 
27
R3   SCF Done:  E(RM06) =  -578.4572251
 C                  0.00004500    2.19685100   -0.00004500
 C                  0.00045900    3.49872900    0.00020900
 H                 -0.05080700    4.07111200   -0.92491200
 C                  0.00000200    0.87937600   -0.00004800
 H                  0.05191100    4.07059300    0.92564500
 C                 -1.29601200    0.13378100    0.03670100
 C                 -1.42600200   -1.03836400    0.79721300
 C                 -2.41868800    0.60646700   -0.65887800
 C                 -2.64450000   -1.71027400    0.86578400
 H                 -0.57418700   -1.42097700    1.34882700
 C                 -3.63602200   -0.06675000   -0.59025900
 H                 -2.33326700    1.50350200   -1.26370500
 C                 -3.75474500   -1.22826500    0.17270400
 H                 -2.72624200   -2.61189200    1.46483500
 H                 -4.49122600    0.31360300   -1.14020400
 H                 -4.70234300   -1.75496400    0.22383900
 C                  1.29599900    0.13371700   -0.03697700
 C                  1.42575600   -1.03873300   -0.79688500
 C                  2.41882000    0.60658100    0.65838200
 C                  2.64424000   -1.71088200   -0.86527800
 H                  0.57387000   -1.42157100   -1.34824000
 C                  3.63602300   -0.06672600    0.58988500
 H                  2.33346700    1.50392700    1.26273800
 C                  3.75455900   -1.22864900   -0.17264600
 H                  2.72573100   -2.61275600   -1.46397500
 H                  4.49136000    0.31368700    1.13957600
 H                  4.70213000   -1.75541400   -0.22358800
 
8   
AcOH   SCF Done:  E(RM06) =  -229.0475055
 C                 -1.38983100   -0.12403300   -0.00062300
 H                 -1.66540100   -0.76603900   -0.84059400
 H                 -1.92476900    0.82149200   -0.06490100
 H                 -1.67648200   -0.64583300    0.91640600
 C                  0.08825800    0.12133600   -0.00184200
 O                  0.62707400    1.20811500    0.00028500
 O                  0.79004800   -1.02956900   -0.00040500
 H                  1.73911600   -0.82180700    0.00483500
 
36
Co(acaca)2(OAc)   SCF Done:  E(RM06) =  -1064.5487366
 Co                -0.00049400    0.37366600   -0.00910200
 O                  1.71772000    0.44615900    0.81295400
 C                  2.70024700   -0.31337100    0.50530600
 C                  2.68543800   -1.28646900   -0.50205100
 C                  3.93955100   -0.09954400    1.32985600
 H                  4.24622300    0.94839300    1.26647000
 H                  3.71496600   -0.30671700    2.38066800
 H                  4.76426300   -0.73543400    1.00957500
 C                  1.58871700   -1.55671700   -1.32668000
 O                 -0.45962100   -0.95400800    1.25988000
 C                 -1.60869600   -1.51609700    1.34049700
 C                 -2.70735400   -1.23747900    0.52123000
 C                 -1.71626800   -2.55353300    2.42367000
 H                 -1.41538700   -2.11709100    3.38011800
 H                 -2.72567700   -2.95404000    2.51138100
 H                 -1.02415800   -3.37429000    2.21099100
 H                 -3.61900100   -1.79188300    0.69689900
 C                 -2.71222300   -0.28158600   -0.50272100
 H                  3.58794500   -1.86042600   -0.66134800
 O                 -1.71842900    0.45483100   -0.83003400
 C                 -3.95337000   -0.05932200   -1.32227400
 H                 -4.78415700   -0.68209200   -0.99216100
 H                 -4.24675800    0.99285700   -1.26507100
 H                 -3.73742600   -0.27688100   -2.37270500
 O                  0.45004600   -0.97173200   -1.26446200
 C                  1.68484700   -2.61274400   -2.39279800
 H                  0.98676100   -3.42408200   -2.16371200
 H                  1.38406000   -2.19032900   -3.35545900
 H                  2.69050100   -3.02342000   -2.47659100
 O                  0.45440600    2.03890700   -0.99791800
 C                  0.01686900    2.72064900   -0.01286100
 O                 -0.44129500    2.04730800    0.96948000
 C                  0.06496100    4.20901700    0.00651100
 H                 -0.80611600    4.60892300    0.52727000
 H                  0.96056200    4.52405200    0.55166900
 H                  0.11779200    4.60492900   -1.00755000
 
29
Co(acac)(OAc)2   SCF Done:  E(RM06) =  -947.8832591
 Co                 0.42867100   -0.00005200    0.00033300
 O                 -0.82590200    1.06368600   -0.92088800
 C                 -2.09640900    0.93175700   -0.81220100
 C                 -2.74687100   -0.00224800   -0.00100100
 C                 -2.89326900    1.89077300   -1.65164800
 H                 -2.61600100    2.91734800   -1.39515500
 H                 -2.64576200    1.74291900   -2.70707900
 H                 -3.96641900    1.76299100   -1.51505200
 C                 -2.09577400   -0.93579600    0.81020500
 O                  0.68529400   -1.45001800   -1.28650600
 C                  1.57406600   -1.97172200   -0.52741700
 C                  2.25160700   -3.24816000   -0.87755400
 H                  2.62698800   -3.19887700   -1.90197200
 H                  3.06850700   -3.45231300   -0.18666000
 H                  1.52208100   -4.06199900   -0.82985000
 H                 -3.82794900   -0.00281100   -0.00118800
 O                 -0.82521600   -1.06623500    0.91927900
 C                 -2.89170400   -1.89590800    1.64928600
 H                 -2.61310800   -2.92209400    1.39270400
 H                 -2.64454000   -1.74786900    2.70477900
 H                 -3.96498300   -1.76941600    1.51251400
 O                  0.67768600    1.44911000    1.28885100
 C                  1.56734100    1.97394200    0.53491700
 O                  1.82130100    1.33151900   -0.53549300
 C                  2.23915500    3.25567900    0.87756000
 H                  3.30793400    3.18663000    0.66721100
 H                  1.82447500    4.04988400    0.24906400
 H                  2.07374800    3.50802600    1.92451600
 O                  1.82084300   -1.32817700    0.54279200
 
22
Co(OAc)3   SCF Done:  E(RM06) =  -831.2158175
 Co                 0.00435900   -0.01966400    0.00200200
 O                 -0.71375600    1.58975100   -0.85280900
 C                 -0.09692000    2.30570700    0.00582900
 C                 -0.12906200    3.78959000   -0.01117500
 H                 -0.08895300    4.17947800    1.00653800
 H                  0.75283700    4.15111900   -0.54980600
 H                 -1.02211700    4.14567300   -0.52425900
 O                  0.57611900    1.64121200    0.86503300
 O                  1.17606200   -1.33114200    0.86757700
 C                  2.07719800   -1.07701100   -0.00065300
 O                  1.74579000   -0.20461600   -0.87432500
 C                  3.40581600   -1.73887400   -0.00451200
 H                  3.51289800   -2.32269300   -0.92285000
 H                  4.19004700   -0.97802800   -0.00158100
 H                  3.51391300   -2.39162100    0.86048800
 O                 -1.71227300   -0.33029100    0.87590000
 C                 -1.98870900   -1.22671400    0.00773700
 C                 -3.28329400   -1.95368400   -0.00004100
 H                 -3.98470300   -1.41071400   -0.64180500
 H                 -3.15410100   -2.95740300   -0.40587800
 H                 -3.69880500   -1.99658200    1.00687300
 O                 -1.07805200   -1.42521100   -0.86448800
 
15
Mn(OAc)2   SCF Done:  E(RM06) =  -561.2413137
 Mn                 0.00164600   -0.76790300    0.00587100
 O                 -2.01630400   -0.72650500   -0.74711200
 O                 -1.27296200    0.62170100    0.79621900
 C                 -2.23461300    0.23709200    0.04663400
 O                  2.02446200   -0.73116300    0.73184900
 O                  1.26642800    0.61912600   -0.80195500
 C                  2.23424100    0.23627300   -0.06108200
 C                 -3.55897800    0.93704000    0.09648800
 H                 -3.89901400    1.03000100    1.13016900
 H                 -3.44348800    1.94974900   -0.30183700
 H                 -4.30400700    0.40556900   -0.49471300
 C                  3.55295200    0.94646400   -0.09325200
 H                  3.71683100    1.42724700   -1.05769800
 H                  3.54715600    1.72222100    0.68013900
 H                  4.36676600    0.25630300    0.13240500
 
22
Mn(acac)(OAc)   SCF Done:  E(RM06) =  -677.8421826
 O                  0.82928400   -1.42730700   -0.08215700
 O                  0.81238700    1.42373400   -0.06000900
 C                  2.09409200   -1.24262300   -0.01083800
 C                  2.07901200    1.25339100    0.01825100
 C                  2.72882400    0.00910500    0.04012800
 C                  2.92703900   -2.49722900    0.02816300
 H                  2.70808600   -3.10809000   -0.85324100
 H                  3.99764300   -2.29531100    0.06444700
 H                  2.64756400   -3.09166800    0.90424600
 C                  2.89441900    2.51719600    0.10450000
 H                  2.66769300    3.15949200   -0.75194200
 H                  2.60542800    3.07255500    1.00305500
 H                  3.96768400    2.32911200    0.13578200
 H                  3.80923400    0.01487300    0.10630000
 Mn                -0.56188400   -0.00974100   -0.08248100
 O                 -2.37260800   -1.09226200    0.16846900
 O                 -2.36570500    1.08207900   -0.10249200
 C                 -3.01981200    0.00015100    0.05841100
 C                 -4.51964300    0.00650300    0.07493400
 H                 -4.88332500   -0.28328200   -0.91653300
 H                 -4.89993300   -0.72295800    0.79173900
 H                 -4.90341200    0.99989400    0.30640100
 
29
Mn(acac)2   SCF Done:  E(RM06) =  -794.5568617
 Mn                 0.00003100   -0.00007300   -1.01882500
 O                 -1.78617900    0.80996600   -1.15954200
 O                 -0.57960500   -1.31310700    0.31358800
 C                 -2.78679500    0.53464700   -0.40989600
 C                 -1.72307000   -1.31595600    0.89254300
 C                 -2.78225900   -0.43980100    0.60324000
 H                 -3.69711100   -0.56966500    1.16760900
 C                 -4.04542600    1.31678600   -0.68610900
 H                 -4.38460000    1.11499100   -1.70757500
 H                 -4.85350800    1.07453500    0.00447100
 H                 -3.83444500    2.38903400   -0.62639000
 C                 -1.90613600   -2.38355300    1.94169400
 H                 -2.87782700   -2.32897600    2.43283200
 H                 -1.79818300   -3.37227500    1.48382900
 H                 -1.12019000   -2.29546000    2.69831700
 O                  1.78626400   -0.81011400   -1.15939600
 C                  2.78687600   -0.53459100   -0.40982500
 C                  4.04556400   -1.31668300   -0.68592800
 H                  4.38425000   -1.11572900   -1.70771700
 H                  4.85388000   -1.07369600    0.00411900
 H                  3.83482200   -2.38892600   -0.62516900
 O                  0.57943900    1.31288300    0.31370500
 C                  2.78227600    0.43997800    0.60320100
 C                  1.72298200    1.31599900    0.89251200
 H                  3.69715800    0.57004400    1.16747400
 C                  1.90597900    2.38375500    1.94151100
 H                  2.87776800    2.32946500    2.43248600
 H                  1.79770900    3.37239200    1.48353600
 H                  1.12018600    2.29557200    2.69828400
 
67
IN1-a   SCF Done:  E(RM06) =  -1865.8876469
 C                  3.21554600   -3.51206200    1.00590200
 C                  4.40105900   -3.32834500    0.29595800
 C                  4.39880200   -2.57450100   -0.87891500
 C                  3.21493600   -2.01699100   -1.34378300
 C                  2.01743700   -2.19216400   -0.63158100
 C                  2.02837200   -2.94226600    0.55305400
 H                  3.21253100   -4.09895700    1.91831300
 H                  5.32440300   -3.76948800    0.65731100
 H                  5.31994200   -2.42195200   -1.43134600
 H                  3.20718600   -1.42872100   -2.25296400
 H                  1.12689200   -3.09921600    1.13210600
 C                  0.79194100   -1.61233400   -1.24124700
 N                 -0.38108600   -1.43381000   -0.41431700
 H                 -0.39970000   -2.01348000    0.44969800
 O                  0.74108000   -1.29685500   -2.41127300
 C                 -1.65326300   -1.59036300   -1.10107700
 C                 -2.65539200   -0.64904800   -0.79389000
 C                 -1.93679700   -2.64426800   -1.93818900
 C                 -3.96784700   -0.80094200   -1.32060900
 C                 -3.22697700   -2.78027300   -2.49686900
 H                 -1.17469400   -3.37971100   -2.16765000
 C                 -3.27702100    1.23599000    0.41794500
 C                 -4.94508400    0.14080600   -0.91816800
 C                 -4.22620200   -1.88571700   -2.19356200
 H                 -3.42552800   -3.61538100   -3.15909400
 C                 -4.60400100    1.14187800   -0.04186800
 H                 -2.97255400    2.02029200    1.09804100
 H                 -5.95733900    0.05402000   -1.29862000
 H                 -5.22169600   -2.00221500   -2.60814300
 H                 -5.33001700    1.86891000    0.30008800
 N                 -2.33878500    0.38753800    0.03893900
 Co                -0.46433100    0.42334300    0.60918300
 O                 -0.91697200   -2.51944500    2.03489700
 O                 -1.02035300   -0.29099800    2.33556600
 C                 -1.12211800   -1.51072100    2.73571000
 O                  1.34543000    0.21075300    1.16785100
 O                 -0.70144600    2.11709400    1.42001000
 O                  0.23998600    1.19954500   -1.00545800
 C                 -1.50711400   -1.65763900    4.19180200
 H                 -2.32238100   -0.97746200    4.44553100
 H                 -1.79595400   -2.68558100    4.41001000
 H                 -0.64822200   -1.39143500    4.81557400
 C                  0.20879900    2.74642800    2.07117800
 C                  2.01595900    1.07708300    1.81890500
 C                  3.45249500    0.71249400    2.07093400
 H                  3.51932600   -0.31477300    2.43652900
 H                  3.99473600    0.75761400    1.12079400
 H                  3.92950700    1.38703400    2.78155500
 C                 -0.23826200    4.07313700    2.62254000
 H                  0.52990700    4.54145600    3.23675100
 H                 -0.49016200    4.74553700    1.79661400
 H                 -1.14513700    3.93677000    3.21809000
 C                  1.51334300    2.30271600    2.28136800
 H                  2.18023700    2.94525700    2.83967000
 C                  0.12978200    2.33860000   -1.61041100
 C                  1.20506800    2.91528000   -2.27603800
 C                  2.56313600    2.44354400   -2.28930600
 O                  2.98378600    1.42419800   -1.70781000
 H                  0.99954300    3.82061900   -2.83486200
 C                 -1.21163200    3.02714600   -1.65858300
 H                 -1.54265200    3.28753900   -0.65176300
 H                 -1.17637400    3.93775800   -2.25728600
 H                 -1.96203300    2.35644500   -2.08677800
 C                  3.56651300    3.26473300   -3.08540300
 H                  3.84178900    2.71092000   -3.99016600
 H                  3.19359600    4.24529100   -3.38614800
 H                  4.47992700    3.38903000   -2.49715700
 
67
TS1-a   SCF Done:  E(RM06) =  -1865.8799096
 C                  3.14448100   -3.75656800    0.51016400
 C                  4.35965900   -3.34135400   -0.03084900
 C                  4.38052600   -2.32199400   -0.98484200
 C                  3.19353600   -1.72753100   -1.39589400
 C                  1.96807900   -2.12516100   -0.84017400
 C                  1.95379800   -3.14789000    0.11523800
 H                  3.11908400   -4.55911800    1.24035200
 H                  5.28552900   -3.81208300    0.28423000
 H                  5.32318800   -1.99272000   -1.40985600
 H                  3.20877300   -0.93842900   -2.13703200
 H                  1.02308100   -3.49960300    0.53890000
 C                  0.72661000   -1.50651800   -1.39798100
 N                 -0.41265200   -1.36333700   -0.56709600
 H                 -0.61067300   -2.17529000    0.54880500
 O                  0.70750500   -1.15957600   -2.57136500
 C                 -1.66794000   -1.37584500   -1.25542400
 C                 -2.66887100   -0.51282000   -0.75388600
 C                 -2.00726100   -2.25847900   -2.26394200
 C                 -4.00648200   -0.57228200   -1.23377500
 C                 -3.32147100   -2.29410500   -2.77802200
 H                 -1.26767900   -2.94403800   -2.65907200
 C                 -3.21673500    1.13129100    0.80170700
 C                 -4.95570700    0.27961600   -0.61950000
 C                 -4.31055700   -1.47946100   -2.27623500
 H                 -3.54949000   -2.99550000   -3.57352100
 C                 -4.56643900    1.11054100    0.40316800
 H                 -2.87267400    1.79069700    1.58689100
 H                 -5.98652100    0.25904800   -0.95757100
 H                 -5.32363200   -1.52576000   -2.66086800
 H                 -5.27136700    1.76275300    0.90385800
 N                 -2.30617100    0.36545700    0.22861500
 Co                -0.39467700    0.32994400    0.64679800
 O                 -0.90362200   -2.70952600    1.50707800
 O                 -0.83742500   -0.62964000    2.32122400
 C                 -1.00742000   -1.86481400    2.47054600
 O                  1.45689900    0.08415000    1.04611200
 O                 -0.57447900    1.90352300    1.71034500
 O                  0.17929200    1.30551800   -0.90066800
 C                 -1.36622900   -2.41006000    3.81684400
 H                 -1.33167600   -1.63249700    4.57737500
 H                 -2.37471100   -2.83073300    3.77021200
 H                 -0.68319500   -3.22170700    4.07663900
 C                  0.36870800    2.44318000    2.39072300
 C                  2.16117100    0.85468600    1.77805300
 C                  3.61626900    0.48536200    1.87338900
 H                  3.72266700   -0.59027200    2.02858900
 H                  4.09951800    0.72979800    0.92183100
 H                  4.12543500    1.02398300    2.67249200
 C                 -0.04640700    3.66708600    3.16244300
 H                  0.77772100    4.09054000    3.73558300
 H                 -0.42769500    4.42453600    2.47125000
 H                 -0.86320800    3.41037600    3.84349500
 C                  1.68510800    1.98763300    2.45376700
 H                  2.38557800    2.54776100    3.05795500
 C                 -0.01184500    2.51317700   -1.33212200
 C                  0.99128700    3.21474900   -1.98877600
 C                  2.36003800    2.80906600   -2.15768600
 O                  2.86053400    1.74936600   -1.73383600
 H                  0.71325100    4.17344400   -2.40986400
 C                 -1.37006000    3.15378200   -1.19262600
 H                 -1.62566400    3.28484500   -0.13984500
 H                 -1.40213800    4.12836600   -1.68006800
 H                 -2.13619200    2.51499700   -1.64047600
 C                  3.27185800    3.76723200   -2.90965400
 H                  3.63885800    3.27226500   -3.81495500
 H                  2.78882600    4.70278800   -3.19585600
 H                  4.14719300    3.99258300   -2.29268700
 
67
IN2-a   SCF Done:  E(RM06) =  -1865.88079
 C                  2.97280700   -3.80784400    0.61293600
 C                  4.19487300   -3.44854500    0.04733500
 C                  4.23467400   -2.47617300   -0.95377500
 C                  3.05926800   -1.87484800   -1.38902900
 C                  1.82824800   -2.21496800   -0.81021200
 C                  1.79545200   -3.18885300    0.19448100
 H                  2.93217700   -4.57399300    1.38074300
 H                  5.11091600   -3.92605100    0.38057600
 H                  5.18278300   -2.18987200   -1.39758800
 H                  3.08826500   -1.12325600   -2.16782500
 H                  0.85831400   -3.49661800    0.63877600
 C                  0.59194700   -1.60654400   -1.39613700
 N                 -0.50889200   -1.35160400   -0.56151200
 H                 -0.81034700   -2.22660900    0.76008000
 O                  0.56511900   -1.38235400   -2.60354300
 C                 -1.77071500   -1.33689400   -1.21938400
 C                 -2.71405700   -0.38690100   -0.76155400
 C                 -2.18518000   -2.25577000   -2.16981600
 C                 -4.05987100   -0.38833000   -1.22378600
 C                 -3.50794000   -2.24366600   -2.65990400
 H                 -1.49408600   -3.00405600   -2.53795600
 C                 -3.13059700    1.38932300    0.68631000
 C                 -4.94076800    0.56644300   -0.66108900
 C                 -4.43827500   -1.33863400   -2.20095800
 H                 -3.79152500   -2.97909200   -3.40547500
 C                 -4.48213400    1.43768600    0.29726100
 H                 -2.73215900    2.07271000    1.42387800
 H                 -5.97508800    0.59392900   -0.98805000
 H                 -5.45808100   -1.34522200   -2.57012300
 H                 -5.13391900    2.17106500    0.75603000
 N                 -2.28222800    0.52330800    0.16133000
 Co                -0.38046600    0.35626200    0.60321800
 O                 -1.11071600   -2.63304400    1.66267000
 O                 -0.93178500   -0.50190200    2.31885900
 C                 -1.18310400   -1.69665400    2.56307700
 O                  1.43786000    0.00249400    1.07442000
 O                 -0.47129000    1.98016900    1.60686600
 O                  0.31004900    1.22427400   -0.95856100
 C                 -1.60563300   -2.13646200    3.92433500
 H                 -1.54987700   -1.31191600    4.63176100
 H                 -2.63305500   -2.50791600    3.87293900
 H                 -0.97388700   -2.96375000    4.25506300
 C                  0.48799100    2.48557700    2.29027600
 C                  2.17498000    0.74922200    1.79920300
 C                  3.59325600    0.27517900    1.96546800
 H                  3.61009900   -0.79616500    2.17637000
 H                  4.12666600    0.43182900    1.02238300
 H                  4.11597900    0.81331100    2.75617300
 C                  0.14147000    3.77222800    2.99023300
 H                  0.95379900    4.12658500    3.62411000
 H                 -0.08925000    4.54136900    2.24666700
 H                 -0.75620600    3.63005700    3.59833700
 C                  1.76634500    1.94252300    2.41202600
 H                  2.48881900    2.47639900    3.01398800
 C                  0.22094400    2.42883900   -1.43516600
 C                  1.30168800    3.05203100   -2.04223300
 C                  2.65837900    2.57379000   -2.10610600
 O                  3.07425400    1.50882000   -1.61322500
 H                  1.10542300    4.00809700   -2.51366600
 C                 -1.10487200    3.14606400   -1.40025400
 H                 -1.40189200    3.34412800   -0.36890900
 H                 -1.06098000    4.09577600   -1.93408500
 H                 -1.88233300    2.52549600   -1.85371500
 C                  3.64787900    3.45400400   -2.85461300
 H                  3.67860000    3.14166500   -3.90533100
 H                  3.38172000    4.51291300   -2.83395500
 H                  4.64927200    3.31959500   -2.44024600
 
60
IN1-b   SCF Done:  E(RM06) =  -1749.220552
 C                  3.16479500   -3.37491400    0.10428000
 C                  4.37053600   -3.07872500   -0.52851600
 C                  4.41861200   -2.07775900   -1.50040400
 C                  3.26680500   -1.37946300   -1.83552000
 C                  2.04774000   -1.66571900   -1.19789400
 C                  2.00785600   -2.67266400   -0.22222800
 H                  3.12154300   -4.15477500    0.85720600
 H                  5.27019600   -3.62650300   -0.26710500
 H                  5.35471100   -1.84211400   -1.99532900
 H                  3.30122200   -0.59932400   -2.58503100
 H                  1.08771800   -2.93534600    0.28290200
 C                  0.86549600   -0.88328000   -1.64447100
 N                 -0.36392800   -1.00670800   -0.88463800
 H                 -0.49276200   -1.93186800   -0.42007300
 O                  0.89011400   -0.15193500   -2.61017900
 C                 -1.58990600   -0.68403300   -1.59717300
 C                 -2.52964700    0.07957200   -0.88000000
 C                 -1.90891800   -1.15917000   -2.84705000
 C                 -3.81886800    0.33842900   -1.41640500
 C                 -3.17440700   -0.87258400   -3.40854500
 H                 -1.20012200   -1.76100400   -3.40281500
 C                 -3.04957800    1.17216900    1.11154000
 C                 -4.73055400    1.05170100   -0.60108800
 C                 -4.11432900   -0.14818500   -2.71319200
 H                 -3.40352700   -1.25045300   -4.39848000
 C                 -4.35296600    1.45012000    0.65943300
 H                 -2.71611200    1.48199100    2.09396500
 H                 -5.72521900    1.26649300   -0.97711200
 H                 -5.09054400    0.05185300   -3.14128400
 H                 -5.03202900    1.98265900    1.31333000
 N                 -2.17467900    0.53334800    0.35684000
 Co                -0.36389200    0.12593900    0.87575100
 O                 -1.16127800   -3.07843300    0.68997000
 O                 -1.06511200   -1.27054500    2.02616200
 C                 -1.32809300   -2.50804600    1.78466500
 O                  1.41497800   -0.12404300    1.77330700
 O                 -0.16157900    1.13309100    2.52791300
 O                  0.44522700    1.50151000   -0.16421200
 C                 -1.84957700   -3.28268900    2.97447700
 H                 -2.56128100   -2.68770800    3.54892700
 H                 -2.31473500   -4.21278000    2.64850000
 H                 -1.00993500   -3.52354100    3.63409400
 C                  0.49389700    2.79829600   -0.03949100
 C                  1.62576500    3.51715900   -0.37805900
 C                  2.91247900    2.98491600   -0.75908800
 O                  3.20095800    1.77865800   -0.82030900
 H                  1.54131000    4.59777700   -0.34996100
 C                 -0.73547300    3.54160900    0.41707300
 H                 -1.01080700    3.23783800    1.42907900
 H                 -0.57280200    4.61971700    0.41448100
 H                 -1.58116200    3.31614100   -0.23849100
 C                  3.97671200    4.01552000   -1.10306600
 H                  4.04091100    4.80155100   -0.34524500
 H                  4.94745800    3.52778500   -1.20413500
 H                  3.73094700    4.50535000   -2.05202400
 C                  1.02129200    0.66420300    2.68478500
 C                  1.86808500    1.05062000    3.84458900
 H                  2.43823700    1.94675200    3.57966500
 H                  1.24711700    1.28154400    4.71068500
 H                  2.57197800    0.25221800    4.08044900
 
60
TS1-b   SCF Done:  E(RM06) =  -1749.214435
 C                  3.27450600   -3.27192100   -0.88452200
 C                  4.49809000   -2.60848000   -0.95070400
 C                  4.53337200   -1.25145200   -1.27513300
 C                  3.35298900   -0.56517100   -1.53609000
 C                  2.11582500   -1.22166800   -1.45057000
 C                  2.08698500   -2.58248900   -1.12261400
 H                  3.24077200   -4.33054300   -0.64820000
 H                  5.42047100   -3.14627800   -0.75547000
 H                  5.48254100   -0.72804400   -1.32773400
 H                  3.37819200    0.48609500   -1.79053000
 H                  1.15212800   -3.12406200   -1.08273500
 C                  0.89702300   -0.42978800   -1.80268600
 N                 -0.31088700   -0.72154500   -1.12199100
 H                 -0.62893800   -1.99530600   -0.83985000
 O                  0.96009600    0.44835400   -2.64896200
 C                 -1.51595200   -0.17392400   -1.67388100
 C                 -2.48712400    0.20442700   -0.72118000
 C                 -1.85488100   -0.13114700   -3.01111600
 C                 -3.80339500    0.57675200   -1.10111900
 C                 -3.14801200    0.28356500   -3.40524300
 H                 -1.14169100   -0.43162200   -3.76697100
 C                 -2.99329800    0.41286400    1.54776600
 C                 -4.72210300    0.85731600   -0.06101000
 C                 -4.11070100    0.62304200   -2.48258200
 H                 -3.38163000    0.31146900   -4.46407800
 C                 -4.32497900    0.75642800    1.25217900
 H                 -2.63932900    0.34995000    2.56908000
 H                 -5.73901800    1.14085200   -0.31128100
 H                 -5.10635100    0.91868100   -2.79496100
 H                 -5.00963200    0.95059500    2.06826200
 N                 -2.11469900    0.17064000    0.59142700
 Co                -0.25355300   -0.22834100    0.87254500
 O                 -1.03672700   -3.02656300   -0.45887400
 O                 -0.76473900   -2.01743400    1.51507200
 C                 -1.07408300   -3.02269500    0.82115000
 O                  1.59849600   -0.60975800    1.58173400
 O                 -0.01787300    0.17087300    2.77327200
 O                  0.38727400    1.48085700    0.31309400
 C                 -1.53368500   -4.26896800    1.51032600
 H                 -2.62841100   -4.28454100    1.50050200
 H                 -1.17969500   -5.14995800    0.97404800
 H                 -1.19482500   -4.28686300    2.54494600
 C                  0.23600300    2.68554600    0.78542400
 C                  1.09174400    3.72303800    0.44517300
 C                  2.26559700    3.66298900   -0.38347500
 O                  2.68381200    2.64852100   -0.96877600
 H                  0.84882200    4.69300100    0.86253300
 C                 -0.93196500    2.99995900    1.68617300
 H                 -0.98893900    2.28924100    2.50990500
 H                 -0.85445400    4.00718800    2.09527000
 H                 -1.86723200    2.93558600    1.12265000
 C                  3.06929000    4.94935900   -0.50659400
 H                  3.82821900    4.97343600    0.28447600
 H                  3.59103900    4.96905500   -1.46562000
 H                  2.45776700    5.84826700   -0.40352100
 C                  1.20452800   -0.20650300    2.71790900
 C                  2.09723500   -0.13835400    3.90625500
 H                  2.50705100    0.87414700    3.97847500
 H                  1.53377900   -0.34249500    4.81767700
 H                  2.92363000   -0.84145900    3.80286600
 
60
IN2-b   SCF Done:  E(RM06) =  -1749.2173781
 C                  3.27574000   -3.12028700   -0.99142000
 C                  4.49827600   -2.45278800   -1.02667500
 C                  4.53258800   -1.09074800   -1.32875400
 C                  3.35263500   -0.40525000   -1.59603500
 C                  2.11559900   -1.06369000   -1.53656200
 C                  2.08955200   -2.43017900   -1.23639900
 H                  3.24186600   -4.18355200   -0.77611200
 H                  5.41955400   -2.99106100   -0.82726800
 H                  5.48040600   -0.56292000   -1.36071700
 H                  3.37785800    0.64933400   -1.83828900
 H                  1.15923100   -2.98029900   -1.22254900
 C                  0.89643200   -0.26918400   -1.90377000
 N                 -0.28553100   -0.50739800   -1.20476700
 H                 -0.87709700   -2.13914500   -1.10426400
 O                  0.98147600    0.55496400   -2.81190300
 C                 -1.48017600    0.09592600   -1.68072800
 C                 -2.45075100    0.35285500   -0.67987300
 C                 -1.84687500    0.31811400   -2.99877400
 C                 -3.76999200    0.77713900   -0.98921700
 C                 -3.14546600    0.77802300   -3.31543700
 H                 -1.14939500    0.12460600   -3.80068900
 C                 -2.93151600    0.25869600    1.60642800
 C                 -4.67250700    0.92440800    0.09153800
 C                 -4.09754500    1.00226400   -2.34780100
 H                 -3.39138300    0.94100900   -4.35955500
 C                 -4.26236800    0.64986600    1.37592300
 H                 -2.56332200    0.05287700    2.60373100
 H                 -5.69045300    1.24362200   -0.10638200
 H                 -5.09572500    1.33735800   -2.60764900
 H                 -4.93715800    0.73949400    2.21810800
 N                 -2.06970600    0.13904800    0.61180000
 Co                -0.22031400   -0.32609700    0.80938200
 O                 -1.28610100   -3.01233100   -0.81243500
 O                 -0.79226900   -2.19649000    1.21526100
 C                 -1.22775600   -3.10623200    0.49060100
 O                  1.62970100   -0.82731000    1.48057600
 O                  0.00798200   -0.21532500    2.76096900
 O                  0.42242500    1.43219000    0.48686000
 C                 -1.70970700   -4.39621400    1.05960000
 H                 -2.70471700   -4.61854500    0.66760500
 H                 -1.04171200   -5.19868000    0.73395600
 H                 -1.73109900   -4.35356900    2.14611600
 C                  0.32114000    2.56310400    1.12624700
 C                  1.14809200    3.63758500    0.83649300
 C                  2.21043400    3.69080400   -0.13214200
 O                  2.53577000    2.76475200   -0.89550700
 H                  0.96820500    4.54324500    1.40391800
 C                 -0.75129300    2.75289700    2.16849300
 H                 -0.72726000    1.94832400    2.90287000
 H                 -0.63601500    3.70720300    2.68209000
 H                 -1.73655900    2.74121600    1.69399000
 C                  2.99970500    4.99102900   -0.18515100
 H                  3.75609800    4.99047100    0.60856600
 H                  3.51536200    5.07295200   -1.14363400
 H                  2.36936600    5.87031900   -0.03183100
 C                  1.22462900   -0.59866800    2.65972500
 C                  2.09732500   -0.73988500    3.85796800
 H                  2.45186900    0.25229200    4.15466000
 H                  1.52916600   -1.15656600    4.69115500
 H                  2.95901200   -1.36801800    3.63339500

53
IN1   SCF Done:  E(RM06) =  -1632.5868211
 C                  4.38198000   -0.93550900    1.23636100
 C                  5.28317900   -1.38071100    0.27125900
 C                  4.81203300   -1.91170400   -0.93128900
 C                  3.44626200   -1.99795400   -1.16242600
 C                  2.53021400   -1.54673200   -0.19681100
 C                  3.01083700   -1.01187700    1.00727400
 H                  4.74518900   -0.52553700    2.17265900
 H                  6.35074800   -1.31699800    0.45549800
 H                  5.51021200   -2.25994800   -1.68491900
 H                  3.07336700   -2.41550200   -2.08993800
 H                  2.33621000   -0.66074100    1.77728600
 C                  1.09126200   -1.71214500   -0.52087600
 N                  0.11028500   -1.12373600    0.37662500
 H                  0.42045400   -1.05826300    1.36759500
 O                  0.70219200   -2.31704300   -1.49591900
 C                 -1.20820300   -1.73790500    0.30684800
 C                 -2.27556900   -0.88860700   -0.03403700
 C                 -1.44469600   -3.06438300    0.57506800
 C                 -3.60217700   -1.38824000   -0.11409900
 C                 -2.76104200   -3.57449900    0.49731000
 H                 -0.62407300   -3.72067300    0.84201800
 C                 -2.96773100    1.27544100   -0.54884000
 C                 -4.62350600   -0.46513300   -0.44597400
 C                 -3.81778900   -2.76188400    0.15671900
 H                 -2.92957300   -4.62373200    0.71166200
 C                 -4.30687900    0.85514900   -0.66017800
 H                 -2.68876100    2.31048100   -0.69367500
 H                 -5.64970100   -0.80920700   -0.51950500
 H                 -4.82583400   -3.15763000    0.09716300
 H                 -5.06584700    1.58684100   -0.90696200
 N                 -1.99828700    0.42811600   -0.25856600
 Co                -0.15797500    0.91556000    0.07526400
 O                  0.42887800   -0.38560600    3.00407400
 O                 -0.67171000    1.24563100    1.91385500
 C                 -0.26243600    0.64882000    2.98241200
 O                  1.59871200    1.78108500    0.43002600
 O                 -0.18390900    2.84816800   -0.12848100
 C                  1.05611400    2.90328300    0.17770500
 O                  0.42102100    0.63917800   -1.71211600
 O                 -1.00662000    1.93123400   -2.88830000
 C                 -0.07024800    1.13806300   -2.81187600
 C                  0.64414800    0.62250600   -4.04780800
 H                  0.46268600   -0.45119600   -4.15183100
 H                  0.28313900    1.13747500   -4.93794900
 H                  1.72328300    0.76296600   -3.95207600
 C                  1.80533900    4.18687500    0.20343200
 H                  1.12594600    5.02353700    0.36615300
 H                  2.57208600    4.15956200    0.97874800
 H                  2.30091200    4.32227600   -0.76332700
 C                 -0.66990000    1.31758200    4.27593300
 H                  0.08015800    2.07515500    4.52569500
 H                 -1.63347800    1.81886000    4.18018300
 H                 -0.70142600    0.58771400    5.08522800

53
TS1   SCF Done:  E(RM06) =  -1632.5815894
 C                  4.28039500   -1.61933600    0.81768100
 C                  5.11389000   -1.29563200   -0.25121400
 C                  4.56782200   -1.08823200   -1.51905900
 C                  3.19717100   -1.21204500   -1.71425100
 C                  2.35062000   -1.51961400   -0.63926500
 C                  2.90317900   -1.72112400    0.63077100
 H                  4.70117000   -1.79343300    1.80265100
 H                  6.18483700   -1.20831100   -0.09859300
 H                  5.21113300   -0.83422100   -2.35518800
 H                  2.76964500   -1.06349400   -2.69913400
 H                  2.27802400   -1.98250500    1.47425600
 C                  0.89821500   -1.68590200   -0.94785300
 N                 -0.04128200   -1.25022300    0.01472100
 H                  0.18669500   -1.47288900    1.31409200
 O                  0.55164200   -2.16626000   -2.01698200
 C                 -1.40423500   -1.63787400   -0.22096400
 C                 -2.36862500   -0.62132400   -0.06122600
 C                 -1.83271500   -2.92131200   -0.48844200
 C                 -3.75930000   -0.89113100   -0.16004500
 C                 -3.21321600   -3.20099300   -0.60781000
 H                 -1.11426500   -3.72352000   -0.60312800
 C                 -2.75296700    1.63413500    0.40049400
 C                 -4.64546500    0.19401900    0.04682900
 C                 -4.16268000   -2.21769700   -0.44753000
 H                 -3.52002500   -4.21888400   -0.82262600
 C                 -4.14572900    1.44316600    0.33136900
 H                 -2.32351100    2.60490000    0.61108300
 H                 -5.71552100    0.02684100   -0.01761100
 H                 -5.22014600   -2.44345000   -0.53329700
 H                 -4.79921500    2.29012300    0.49891800
 N                 -1.91142500    0.63618100    0.20479500
 Co                 0.00086800    0.78814900    0.28511100
 O                  0.22362700   -1.52214400    2.48688500
 O                 -0.10007900    0.67669000    2.24770600
 C                  0.05902400   -0.34573200    2.96663700
 O                  1.91427500    1.37008500    0.48878700
 O                  0.22860300    2.70808300    0.57164100
 C                  1.49752400    2.56069900    0.63438800
 O                  0.19531200    0.92690600   -1.58982100
 O                 -1.20401800    2.62969700   -2.08224600
 C                 -0.40661300    1.75153100   -2.40289900
 C                 -0.00542500    1.52026100   -3.84836700
 H                 -0.10986900    0.46392400   -4.10631100
 H                 -0.61808800    2.12849600   -4.51368800
 H                  1.04650100    1.78745400   -3.98375300
 C                  2.40927000    3.71923700    0.83606300
 H                  1.97515600    4.42230500    1.54880100
 H                  3.38637600    3.38197500    1.18116700
 H                  2.53286700    4.24043300   -0.11847000
 C                  0.08385200   -0.19269400    4.45553800
 H                 -0.37100600    0.74867200    4.75911900
 H                 -0.42234000   -1.03373700    4.93093600
 H                  1.12827600   -0.20127900    4.78333300
 
53
IN2   SCF Done:  E(RM06) =  -1632.5852492
 C                  4.19281300   -1.54927700    0.94361200
 C                  5.04439300   -1.27052600   -0.12370500
 C                  4.52436300   -1.16255000   -1.41452600
 C                  3.16232600   -1.33937400   -1.63326200
 C                  2.29716200   -1.59694200   -0.56132400
 C                  2.82405900   -1.70279500    0.72974500
 H                  4.59258700   -1.64777500    1.94777500
 H                  6.10836900   -1.14176700    0.04778000
 H                  5.18123100   -0.94504100   -2.25061300
 H                  2.75769000   -1.26850800   -2.63665900
 H                  2.18382400   -1.92364000    1.57383900
 C                  0.85139700   -1.82796400   -0.88013600
 N                 -0.09880300   -1.25954300   -0.03657000
 H                 -0.00818300   -1.56811000    1.63558000
 O                  0.56141100   -2.50242000   -1.86706600
 C                 -1.46091600   -1.59515000   -0.27608200
 C                 -2.38214700   -0.53450400   -0.11145900
 C                 -1.96626800   -2.85539800   -0.54453400
 C                 -3.78567000   -0.72982800   -0.20301900
 C                 -3.36032200   -3.05995300   -0.65529600
 H                 -1.29760900   -3.69706200   -0.66261900
 C                 -2.64446200    1.73875800    0.35719600
 C                 -4.61087700    0.40087400    0.01090200
 C                 -4.26086500   -2.03210800   -0.49004100
 H                 -3.71922100   -4.06124100   -0.86896800
 C                 -4.04514700    1.62181200    0.29531800
 H                 -2.16269100    2.68417900    0.56851500
 H                 -5.68875700    0.29124600   -0.04826600
 H                 -5.32872800   -2.20396900   -0.57052900
 H                 -4.65216000    2.50184200    0.46792800
 N                 -1.85981200    0.69635900    0.15482800
 Co                 0.05479300    0.74053900    0.23384900
 O                 -0.07533000   -1.52159900    2.64411100
 O                 -0.07050500    0.67876600    2.21859800
 C                 -0.09973500   -0.27091600    3.01893800
 O                  1.99911100    1.25717700    0.45472100
 O                  0.36575200    2.66218100    0.50292100
 C                  1.62570700    2.46315500    0.58440000
 O                  0.27713400    0.85593200   -1.63478100
 O                 -1.04651700    2.61463700   -2.14562200
 C                 -0.27127200    1.71295900   -2.45352200
 C                  0.16571500    1.48647700   -3.88954700
 H                  0.02074300    0.44119300   -4.17111400
 H                 -0.39841600    2.13275500   -4.56180200
 H                  1.23230000    1.70726600   -3.98787600
 C                  2.57804700    3.58859300    0.79357200
 H                  2.17352200    4.29338600    1.52220800
 H                  3.54758200    3.21598900    1.12307600
 H                  2.70671700    4.12232200   -0.15324200
 C                 -0.15308900   -0.04221000    4.49101100
 H                  0.81744600   -0.30771800    4.92097000
 H                 -0.37190900    1.00102300    4.70821500
 H                 -0.90318400   -0.69485500    4.94154800

45
IN3   SCF Done:  E(RM06) =  -1403.5132785
 C                  3.99206600    0.08946400    0.93120500
 C                  4.92693200    0.63850900    0.05806100
 C                  4.55819600    1.68845400   -0.78890400
 C                  3.25887600    2.18259300   -0.76800600
 C                  2.30673800    1.61805900    0.09073900
 C                  2.68504700    0.57973300    0.95091900
 H                  4.27243500   -0.71285700    1.60553400
 H                  5.94375300    0.25995100    0.04062500
 H                  5.28831200    2.12113400   -1.46522700
 H                  2.97153700    3.00022300   -1.42015700
 H                  1.97417700    0.19008600    1.66888900
 C                  0.91528700    2.17337700    0.09755600
 N                 -0.08677300    1.26133500    0.22368500
 O                  0.73820100    3.39336000   -0.02609700
 C                 -1.44091700    1.61176900    0.22071300
 C                 -2.30246300    0.53760800   -0.12563700
 C                 -2.02942500    2.83317700    0.52024600
 C                 -3.71349800    0.67228600   -0.17039900
 C                 -3.43497700    2.97648200    0.47767700
 H                 -1.41651000    3.67962500    0.78801400
 C                 -2.42165400   -1.72790500   -0.72312100
 C                 -4.46337500   -0.47448400   -0.52414300
 C                 -4.27072600    1.93670900    0.14019300
 H                 -3.85747400    3.94565600    0.72147700
 C                 -3.82324500   -1.66083700   -0.79897800
 H                 -1.88209200   -2.64616000   -0.91093500
 H                 -5.54534900   -0.40872700   -0.56972700
 H                 -5.34674900    2.06654500    0.10824000
 H                 -4.37295900   -2.55472200   -1.06616900
 N                 -1.70815000   -0.65769600   -0.41208200
 Co                 0.15338300   -0.62254200   -0.12847100
 O                  0.56626100   -0.48126600   -2.04638300
 O                  0.49653900   -2.37696100   -1.01428500
 C                  0.73567000   -1.74931600   -2.09725700
 O                 -0.22101900   -1.06792500    1.68010700
 O                  1.49839200   -2.50676900    1.84898100
 C                  0.48067200   -1.97910000    2.30196300
 C                 -0.08003900   -2.34426900    3.65984000
 H                 -1.00525400   -2.91307700    3.52672100
 H                  0.63496900   -2.95259800    4.21346000
 H                 -0.32597200   -1.44726600    4.23200500
 C                  1.20019700   -2.42983800   -3.33449600
 H                  1.04678100   -3.50586800   -3.26046400
 H                  0.67303300   -2.02818700   -4.20186100
 H                  2.26730500   -2.22893300   -3.47053500
  
45
TS2   SCF Done:  E(RM06) =  -1403.4968883
 C                 -3.45850500    0.43242000    0.06369600
 C                 -4.54368300   -0.14664700   -0.59149900
 C                 -4.41255100   -1.40605900   -1.18258400
 C                 -3.19657800   -2.08726400   -1.13137700
 C                 -2.11201100   -1.50239200   -0.48402900
 C                 -2.22975000   -0.24284800    0.14514900
 H                 -3.57568500    1.39588500    0.55083500
 H                 -5.49345500    0.37661400   -0.63761100
 H                 -5.25999700   -1.85468900   -1.69080800
 H                 -3.08056700   -3.05358600   -1.61140300
 H                 -1.88997200   -0.21894600    1.42314800
 C                 -0.75953900   -2.13371700   -0.52781800
 N                  0.20806300   -1.22452200   -0.24728000
 O                 -0.57692400   -3.31925200   -0.83852300
 C                  1.57971300   -1.41657200   -0.37900600
 C                  2.32608400   -0.20148400   -0.33981600
 C                  2.27513000   -2.60535800   -0.55340700
 C                  3.73753000   -0.18773800   -0.47737400
 C                  3.68257000   -2.59122300   -0.68445300
 H                  1.74155600   -3.54316600   -0.59026400
 C                  2.23479500    2.11758800   -0.12812400
 C                  4.37762700    1.07531700   -0.43806900
 C                  4.41019000   -1.42366300   -0.65166100
 H                  4.19473000   -3.53890600   -0.81642800
 C                  3.63180700    2.21799000   -0.26874000
 H                  1.62126000    2.99690600    0.02636900
 H                  5.45650000    1.12874600   -0.54185400
 H                  5.48947300   -1.43141200   -0.75912200
 H                  4.09546600    3.19621300   -0.23324600
 N                  1.61301900    0.95268000   -0.16944700
 Co                -0.30132300    0.56922600    0.13100000
 O                 -0.74484900    1.24253100   -1.67003100
 O                 -0.89537000    2.48801300    0.08952500
 C                 -1.03284200    2.38356600   -1.17295200
 O                  0.24414900    0.40990200    1.99179500
 O                 -1.73261400   -0.30603000    2.71232400
 C                 -0.53518100    0.05044100    2.92470200
 C                 -0.02691000    0.06791000    4.33614700
 H                 -0.49631600    0.90241300    4.86542700
 H                 -0.31894700   -0.85244200    4.84494300
 H                  1.05445000    0.18993700    4.36387500
 C                 -1.53038200    3.50124100   -2.02230200
 H                 -1.40847700    4.45614600   -1.51152600
 H                 -1.00719000    3.51185700   -2.97975500
 H                 -2.59490700    3.34184900   -2.22210300
 
45
IN4   SCF Done:  E(RM06) =  -1403.5241519
 C                  4.62650800    0.11791200   -0.16921000
 C                  3.40457200    0.72875400    0.13806700
 C                  2.21398600    0.06254700   -0.13751300
 C                  2.25946500   -1.21354200   -0.71682300
 C                  3.47751600   -1.82063500   -1.03546100
 C                  4.66526500   -1.14943400   -0.75784200
 H                  5.55520400    0.63786500    0.04906200
 H                  3.39939400    1.71842500    0.58483300
 H                  3.48635400   -2.80623600   -1.49170900
 H                  5.61922400   -1.60912500   -0.99575200
 C                  0.94803000   -1.86707400   -0.97019600
 O                  0.80814600   -2.91890000   -1.60024500
 N                 -0.06915900   -1.13778900   -0.38862200
 C                 -1.44000200   -1.33559500   -0.61810200
 C                 -2.26120800   -0.23049300   -0.23147000
 C                 -2.06150000   -2.46611900   -1.12787400
 C                 -3.67619500   -0.29143000   -0.33771200
 C                 -3.46892600   -2.51337400   -1.25226500
 H                 -1.46969800   -3.31968600   -1.42172400
 C                 -2.33406200    1.92412800    0.63905800
 C                 -4.40698900    0.84264000    0.09572400
 C                 -4.27054700   -1.46471700   -0.86617300
 H                 -3.91864400   -3.41389200   -1.65802600
 C                 -3.74167600    1.94028600    0.58729500
 H                 -1.77934000    2.78158700    1.00337700
 H                 -5.49057300    0.83160000    0.03448900
 H                 -5.35008900   -1.51958700   -0.95801500
 H                 -4.27536800    2.81954700    0.92784500
 N                 -1.62407900    0.88299500    0.24313700
 Co                 0.40172900    0.65584600    0.12646700
 O                  0.82592200    2.63912000    0.09226500
 O                  0.39717000    1.45091300   -1.66092700
 C                  0.67397900    2.59917600   -1.16857600
 C                  0.78759200    3.80718700   -2.03534400
 H                  1.27469700    4.62018200   -1.49779300
 H                  1.34466900    3.56741700   -2.94295500
 H                 -0.21495500    4.12866300   -2.33419900
 O                  0.17949000   -1.75346000    2.35320700
 O                  0.54123000    0.43954400    2.08052600
 C                  0.43787900   -0.55268200    2.81514800
 C                  0.61762300   -0.46847100    4.29111500
 H                  1.54562800   -0.98115400    4.56159400
 H                  0.66983500    0.56955600    4.61141700
 H                 -0.20208000   -0.98338700    4.79583500
 H                  0.08822500   -1.71819300    1.36582400

37
IN5   SCF Done:  E(RM06) =  -1174.443236
 C                 -4.67128100   -0.08476700   -0.50174200
 C                 -3.45626700    0.61049200   -0.57478400
 C                 -2.26142300   -0.06743200   -0.35281800
 C                 -2.29482100   -1.43854000   -0.05791000
 C                 -3.50245600   -2.13319700    0.01641800
 C                 -4.69662000   -1.44854700   -0.20451700
 H                 -5.60321600    0.44635300   -0.67382000
 H                 -3.46364000    1.67228700   -0.80100600
 H                 -3.50090000   -3.19549000    0.24284100
 H                 -5.64422800   -1.97436800   -0.14528100
 C                 -0.97423200   -2.09594000    0.14741900
 O                 -0.83461600   -3.29467200    0.41471800
 N                  0.03614900   -1.18883000   -0.02381100
 C                  1.39988000   -1.42891500    0.12039200
 C                  2.21639300   -0.28261800   -0.13498800
 C                  2.03435000   -2.61864600    0.45492700
 C                  3.63238400   -0.35243500   -0.07451700
 C                  3.44454900   -2.68029100    0.52612300
 H                  1.44930500   -3.50389900    0.65315700
 C                  2.26500900    1.96615500   -0.72887700
 C                  4.35008100    0.83141300   -0.37364900
 C                  4.23927900   -1.58736800    0.26780800
 H                  3.90349100   -3.62785400    0.78961100
 C                  3.67173200    1.98138900   -0.70434400
 H                  1.70046200    2.85751600   -0.97852600
 H                  5.43498000    0.81755600   -0.34281200
 H                  5.32074400   -1.65374900    0.31897600
 H                  4.19708000    2.89817800   -0.94372900
 N                  1.56446400    0.87789600   -0.45209300
 Co                -0.45184000    0.59793600   -0.38533700
 O                 -0.94008000    2.54422000   -0.51992900
 O                 -0.66230400    1.44881100    1.30995700
 C                 -0.91476800    2.57609500    0.74692500
 C                 -1.12108100    3.81150800    1.54840500
 H                 -1.64318800    4.56319700    0.95679800
 H                 -1.67927800    3.58609800    2.45818000
 H                 -0.14445500    4.20943500    1.84145500
 
53
IN1A   SCF Done:  E(RM06) =  -1632.5801254
 C                  4.73886800    0.08430100    1.26629400
 C                  5.69057600    0.16699400    0.25117600
 C                  5.31667500    0.59523700   -1.02418600
 C                  3.99780600    0.94476000   -1.27823600
 C                  3.03077300    0.86204600   -0.26124400
 C                  3.41215800    0.42168400    1.01535800
 H                  5.02766400   -0.24624900    2.25803600
 H                  6.72244200   -0.10157100    0.45259900
 H                  6.05393200    0.65668500   -1.81747300
 H                  3.70056300    1.28156300   -2.26406700
 C                  1.65861400    1.29644500   -0.61846900
 N                  0.56486700    0.98455800    0.29638000
 O                  1.39963000    1.89788600   -1.63711800
 C                 -0.48067400    2.00210200    0.28097700
 C                 -1.66534300    1.65589400   -0.39008700
 C                 -0.32724100    3.25661800    0.81508200
 C                 -2.68649600    2.61787300   -0.59165600
 C                 -1.36720200    4.20608900    0.67625800
 H                  0.59142200    3.52465500    1.32553200
 C                 -2.82509000    0.03244400   -1.58413400
 C                 -3.80539000    2.21844100   -1.36224600
 C                 -2.51188200    3.90567700   -0.02535400
 H                 -1.23924000    5.19064000    1.11156200
 C                 -3.85557000    0.94607100   -1.87967100
 H                 -2.85859700   -0.98383200   -1.94929700
 H                 -4.60804500    2.92488300   -1.54516000
 H                 -3.29143600    4.64822300   -0.15750300
 H                 -4.68628900    0.61538700   -2.49042100
 N                 -1.78397500    0.37316500   -0.84546600
 Co                -0.40740500   -0.79247800   -0.11545700
 O                  1.19352600   -1.89670400    0.24810400
 O                  0.67834500   -1.16194900   -1.71288300
 C                  1.45120900   -1.89164400   -1.00010200
 O                 -1.26101200   -2.45596500   -0.50007500
 O                 -3.34243400   -2.29545100    0.37270400
 C                 -2.42046600   -2.93001700   -0.13533300
 O                  0.52936300   -0.06411600    2.85227100
 O                 -1.24236600   -0.68418900    1.60677200
 C                 -0.63630500   -0.47309100    2.73293600
 C                 -1.49513300   -0.75984600    3.94424900
 H                 -2.43696700   -0.21073700    3.87505600
 H                 -1.74066900   -1.82495200    3.97226200
 H                 -0.97281200   -0.48249300    4.85928500
 C                 -2.54057600   -4.42081100   -0.40174100
 H                 -3.58760000   -4.72423200   -0.37949000
 H                 -2.09291000   -4.68944700   -1.36014400
 H                 -1.99959900   -4.96343400    0.38002900
 C                  2.54495500   -2.70140500   -1.59584000
 H                  2.14158200   -3.68674500   -1.85227200
 H                  2.91402100   -2.23419700   -2.50880200
 H                  3.35452000   -2.83802300   -0.87881700
 H                  2.69760800    0.33993800    1.82440300
 H                  0.85809100    0.76552100    1.26323100

53
TS1A   SCF Done:  E(RM06) =  -1632.5338419
 C                  3.40348300   -0.16519700   -0.02183400
 C                  4.39104200   -1.05585100   -0.44225500
 C                  4.11482900   -2.42102500   -0.53955200
 C                  2.84130600   -2.90870500   -0.23931400
 C                  1.85594400   -2.01003000    0.15400700
 C                  2.12045200   -0.62874000    0.30154700
 H                  3.63566100    0.88845500    0.09396900
 H                  5.38180700   -0.68806400   -0.68839800
 H                  4.89026900   -3.10764900   -0.86178500
 H                  2.61121100   -3.96393300   -0.34333100
 C                  0.44529100   -2.43283100    0.34215500
 N                 -0.41674200   -1.45217700   -0.27957900
 O                  0.04966200   -3.42561200    0.90116500
 C                 -1.85486700   -1.48178200   -0.14405800
 C                 -2.45045100   -0.19976100   -0.20165300
 C                 -2.64186200   -2.60738900   -0.08151800
 C                 -3.86299600   -0.06782600   -0.21851900
 C                 -4.05085500   -2.47546800   -0.06042300
 H                 -2.19359900   -3.59050500   -0.06308200
 C                 -2.14781600    2.10203800   -0.35068000
 C                 -4.39301000    1.24150400   -0.31866800
 C                 -4.65270900   -1.24254200   -0.13739200
 H                 -4.65617800   -3.37318600   -0.00246300
 C                 -3.54015600    2.31470500   -0.39704500
 H                 -1.44963100    2.92719800   -0.40449700
 H                 -5.46872700    1.38185600   -0.33475200
 H                 -5.73352400   -1.15072700   -0.14041500
 H                 -3.91133100    3.32858400   -0.48228000
 N                 -1.62460800    0.89300600   -0.24729800
 Co                 0.28020600    0.39398000    0.08698800
 O                  1.68984100    0.08581500    2.78838600
 O                 -0.35329400    0.16487900    1.92318800
 C                  0.43500000    0.15241800    2.92198300
 O                  0.56178900    3.62653900   -0.88114500
 O                  1.06618900    2.06133200    0.66852400
 C                  1.16349000    3.23312600    0.12290100
 O                  0.15943200   -1.05075500   -2.82968600
 O                  0.80900000    0.79155000   -1.72353200
 C                  0.66122400    0.09390500   -2.79041200
 C                  1.16648300    0.75083800   -4.05263900
 H                  0.84350200    0.19428900   -4.93181100
 H                  0.81377300    1.78211400   -4.11082600
 H                  2.25996800    0.77771700   -4.02871300
 C                  2.14570000    4.14908600    0.83389100
 H                  3.11182000    4.08210800    0.32250400
 H                  1.80567500    5.18413200    0.77189000
 H                  2.29284900    3.86434700    1.87596600
 C                 -0.16469700    0.23575400    4.29447000
 H                 -0.35528500    1.28901600    4.52339100
 H                 -1.11712200   -0.29389500    4.32692300
 H                  0.52202000   -0.16543700    5.03889100
 H                  1.84636200   -0.15099500    1.47973800
 H                 -0.17554400   -1.42604400   -1.32661100

53
IN2A   SCF Done:  E(RM06) =  -1632.5708691
 C                  3.23294500   -0.60287100   -0.16903800
 C                  4.19036800   -1.61763900   -0.24294900
 C                  3.81896200   -2.95639000   -0.41888300
 C                  2.47571100   -3.28738600   -0.51575100
 C                  1.52012900   -2.26167100   -0.46114600
 C                  1.88021000   -0.91396300   -0.29046100
 H                  3.55204900    0.41933700   -0.00944600
 H                  5.24267400   -1.36245000   -0.15647300
 H                  4.57833600   -3.72942700   -0.47106100
 H                  2.15752700   -4.31819100   -0.63632400
 C                  0.08339100   -2.54512600   -0.50273900
 N                 -0.64345000   -1.31569000   -0.87839400
 O                 -0.48277500   -3.57959100   -0.25105700
 C                 -2.08209700   -1.23849800   -0.70306200
 C                 -2.55592800   -0.03197500   -0.13249700
 C                 -2.96232400   -2.21516200   -1.10438900
 C                 -3.95504400    0.15554000    0.04378900
 C                 -4.35205300   -2.03003800   -0.91901500
 H                 -2.59798400   -3.12257200   -1.56651500
 C                 -2.08124300    2.05550200    0.74533400
 C                 -4.38232700    1.38106400    0.61028700
 C                 -4.84084900   -0.87536400   -0.35730600
 H                 -5.03165200   -2.81336500   -1.23542300
 C                 -3.44908800    2.32489100    0.95859500
 H                 -1.33347700    2.79342000    1.00341900
 H                 -5.44230100    1.55947900    0.75952800
 H                 -5.90778400   -0.73337100   -0.22036100
 H                 -3.73830700    3.27433200    1.39277800
 N                 -1.64301900    0.92593200    0.22002400
 Co                 0.32111200    0.22564200   -0.06111000
 O                  1.53169200    0.33359200    3.00332900
 O                  0.01212900   -0.67954900    1.70230300
 C                  0.60196200   -0.55805800    2.78999800
 O                  1.34789500    1.63373900    0.80917600
 O                  0.60417300    3.50466500   -0.18877300
 C                  1.33760400    2.92740700    0.60934600
 O                  2.37538900    1.78714200   -2.15276500
 O                  0.32075600    0.89389300   -1.85308500
 C                  1.23304100    1.53017600   -2.53003300
 C                  0.73855200    1.99272400   -3.88989900
 H                  0.08296900    1.25371700   -4.35347100
 H                  0.16000300    2.91253800   -3.75554400
 H                  1.58214100    2.20850100   -4.54628600
 C                  2.34671400    3.67916100    1.45219100
 H                  2.14948400    4.75033200    1.41455900
 H                  2.32873300    3.33527300    2.48887400
 H                  3.35077000    3.49059900    1.05980600
 C                  0.29636900   -1.45371300    3.94275900
 H                  0.07454400   -0.85471300    4.82868600
 H                 -0.54086400   -2.10777900    3.70889700
 H                  1.18171800   -2.05580400    4.16658600
 H                  1.63511500    0.92430200    2.18893000
 H                 -0.39252900   -1.09100400   -1.84640400
 
53
TS1A'   SCF Done:  E(RM06) =  -1632.5030346
 C                 -3.49030800    0.76556500   -0.08049500
 C                 -4.34278900    1.86884300   -0.19012600
 C                 -3.82928400    3.16073900   -0.23765800
 C                 -2.45154100    3.34801300   -0.19588700
 C                 -1.60073800    2.24551400   -0.08400100
 C                 -2.10038400    0.92327200    0.00528800
 H                 -3.92774400   -0.22426800   -0.02947600
 H                 -5.41461100    1.70617400   -0.24008900
 H                 -4.49290700    4.01385800   -0.32581500
 H                 -2.02440600    4.34192400   -0.27717900
 C                 -0.14713300    2.48866300   -0.19289400
 N                  0.51526600    1.32921800   -0.83653500
 O                  0.46330700    3.47472900    0.11646900
 C                  1.96436500    1.23511400   -0.85153700
 C                  2.46095500   -0.01334100   -0.42339100
 C                  2.81866800    2.20861800   -1.30581400
 C                  3.85243200   -0.28167100   -0.46092800
 C                  4.21130400    1.95484000   -1.32358700
 H                  2.43588300    3.15830800   -1.65666500
 C                  1.97447600   -2.14240900    0.37696500
 C                  4.27326600   -1.57025200   -0.04929000
 C                  4.71957000    0.74314400   -0.91704200
 H                  4.87873300    2.73186500   -1.67846300
 C                  3.33952500   -2.49342500    0.35625800
 H                  1.21330700   -2.84210800    0.69645400
 H                  5.32974400   -1.81658700   -0.06371700
 H                  5.78705200    0.55284800   -0.94713300
 H                  3.62753800   -3.48910300    0.67001500
 N                  1.55939800   -0.94586000    0.00552900
 Co                -0.26665500   -0.23243700    0.03521100
 O                  0.14016900    0.70238500    1.66780600
 O                  0.80804500   -0.98652600    3.00655700
 C                  0.60014800    0.20403300    2.78337700
 O                 -1.47601100   -1.38904200    1.09925500
 O                 -1.11629500   -3.48742800    0.42971800
 C                 -1.87241100   -2.65223700    0.88540200
 O                 -2.55459400   -1.80128000   -1.78070400
 O                 -0.46815100   -0.94307200   -1.74529100
 C                 -1.47010500   -1.55436000   -2.30730000
 C                 -1.17039300   -1.97980900   -3.73393800
 H                 -2.07340300   -2.34840000   -4.22040200
 H                 -0.75535300   -1.14720400   -4.30626000
 H                 -0.42018300   -2.77609300   -3.72352600
 C                 -3.27895800   -2.95045400    1.32753200
 H                 -3.38050800   -4.01362500    1.54511100
 H                 -3.55877600   -2.35803600    2.19937900
 H                 -3.96163300   -2.69994100    0.51044900
 C                  0.87568200    1.27303000    3.82503400
 H                  1.66424300    1.94138600    3.46787700
 H                 -0.01709200    1.88115900    3.98958400
 H                  1.18744900    0.81618700    4.76414500
 H                 -1.94704100   -0.31217100    0.68938800
 H                  0.13690600    1.22940900   -1.78362000
 
45
IN3B   SCF Done:  E(RM06) =  -1403.5218024
 C                 -4.93253500   -0.43134300   -1.29117100
 C                 -4.78908500   -1.30071900   -0.20791000
 C                 -3.52525100   -1.74691900    0.16349600
 C                 -2.38583100   -1.30467300   -0.52140500
 C                 -2.53525500   -0.43972200   -1.60973800
 C                 -3.80510300   -0.01078900   -1.99498700
 H                 -5.91919400   -0.08983400   -1.58807100
 H                 -5.66328200   -1.63414700    0.34235600
 H                 -3.41270900   -2.43583900    0.99378900
 H                 -1.66524600   -0.10921600   -2.16202000
 H                 -3.91258300    0.65108700   -2.84860400
 C                 -1.05611400   -1.88793600   -0.14297200
 O                 -1.01067000   -3.10172200    0.10662600
 N                  0.04526400   -1.07408200   -0.14772200
 C                  1.34330500   -1.60236300   -0.21177200
 C                  2.37310400   -0.61870000   -0.17133100
 C                  1.74467200   -2.92397400   -0.38811400
 C                  3.74754000   -0.94490500   -0.31970700
 C                  3.11029400   -3.25208800   -0.54006500
 H                  1.01145000   -3.71301500   -0.41306900
 C                  2.86525900    1.65472500    0.07523500
 C                  4.67821700    0.11959100   -0.26420800
 C                  4.10318900   -2.30158500   -0.51013900
 H                  3.36956900   -4.29638200   -0.68218600
 C                  4.24073400    1.40821400   -0.06846300
 H                  2.48738000    2.65365300    0.24652100
 H                  5.73608400   -0.09545300   -0.37445500
 H                  5.14802700   -2.56880500   -0.62396700
 H                  4.93136800    2.24081400   -0.01694100
 N                  1.97764200    0.67354700    0.01730600
 Co                 0.08562700    0.82318600    0.32783500
 O                  0.11963100    2.81438100    0.40362300
 O                 -0.20483600    1.70041900   -1.41075400
 O                  0.13143600    0.38651000    2.21404500
 O                 -1.70647500    0.88783500    1.21053700
 C                 -1.13298700    0.57778400    2.30123000
 C                 -0.13121700    2.84243600   -0.84675600
 C                 -0.34585000    4.11012500   -1.59337900
 H                 -1.42189300    4.30133700   -1.65788900
 H                  0.12498800    4.94391700   -1.07277000
 H                  0.04386000    4.02194400   -2.60836100
 C                 -1.86673200    0.41145800    3.58285200
 H                 -1.20018800    0.57480500    4.42970000
 H                 -2.71532600    1.09485600    3.62606700
 H                 -2.24936700   -0.61307300    3.63449800
 
45
TS2B   SCF Done:  E(RM06) =  -1403.4711893
 C                 -4.36080000   -0.79610800   -1.01395700
 C                 -4.10894100   -2.15631600   -1.18865000
 C                 -2.80320900   -2.62649000   -1.09869800
 C                 -1.75448400   -1.73885600   -0.85651200
 C                 -1.97634900   -0.35123300   -0.74783300
 C                 -3.31024000    0.09161900   -0.78652600
 H                 -5.37776900   -0.41945100   -1.05880600
 H                 -4.92683700   -2.84580300   -1.36974000
 H                 -2.58687900   -3.68672000   -1.17948700
 H                 -1.36453000    0.80253400   -1.26065900
 H                 -3.54417400    1.14466100   -0.68419500
 C                 -0.38917000   -2.26565000   -0.59424400
 O                  0.00311500   -3.36552700   -1.00163800
 N                  0.35432000   -1.38422600    0.12866000
 C                  1.75109100   -1.36593200    0.00076900
 C                  2.24644800   -0.09519600   -0.38507100
 C                  2.63270300   -2.41984600    0.13256300
 C                  3.62420300    0.10837600   -0.64796400
 C                  4.01200700   -2.21873900   -0.11463600
 H                  2.27129600   -3.39828300    0.42016000
 C                  1.72657700    2.11045600   -0.87741600
 C                  4.01993100    1.40443700   -1.05316100
 C                  4.50587600   -0.99350200   -0.49793600
 H                  4.68812300   -3.05932500    0.00052300
 C                  3.07313000    2.39311500   -1.17257900
 H                  0.99239400    2.89864000   -0.94955500
 H                  5.06500100    1.60588300   -1.26473000
 H                  5.56430800   -0.85262300   -0.68879600
 H                  3.33812100    3.39729700   -1.47993300
 N                  1.31817900    0.91021200   -0.49676800
 Co                -0.36783200    0.35281200    0.45884400
 O                 -1.05444900    2.19264100    0.57494200
 O                 -1.37968800    2.04799100   -1.61798800
 O                  0.57591400    0.53804800    2.20568500
 O                 -1.44724600   -0.18567100    2.00849100
 C                 -0.46963800    0.09226600    2.78215100
 C                 -1.38673800    2.71625100   -0.53024300
 C                 -1.82116900    4.14903400   -0.56597000
 H                 -2.90242900    4.18376700   -0.39718300
 H                 -1.33368300    4.71995100    0.22355500
 H                 -1.61506100    4.58704600   -1.54222600
 C                 -0.53954400   -0.12398800    4.25197600
 H                  0.13897000    0.55475600    4.76922500
 H                 -1.56109900    0.01037600    4.60913300
 H                 -0.23305500   -1.15258000    4.46836200
 
45
IN3C   SCF Done:  E(RM06) =  -1403.5123497
 C                  4.20106400   -0.39359800    1.23025100
 C                  5.11942600   -0.35211700    0.18405500
 C                  4.74319300   -0.78558800   -1.09008300
 C                  3.45620500   -1.26207700   -1.31375100
 C                  2.52011500   -1.28576400   -0.27000500
 C                  2.90274800   -0.85374900    1.00587400
 H                  4.49274300   -0.07407700    2.22553800
 H                  6.12756900    0.00980800    0.35880900
 H                  5.45779000   -0.75773000   -1.90642800
 H                  3.16712000   -1.61481400   -2.29802600
 H                  2.19586700   -0.89556100    1.82492500
 C                  1.16320200   -1.87377700   -0.54491500
 N                  0.08530500   -1.12574500   -0.18751400
 O                  1.09250600   -2.98297000   -1.09280700
 C                 -1.23525200   -1.52115700   -0.42960000
 C                 -2.15692000   -0.44250500   -0.40334400
 C                 -1.74168700   -2.79233300   -0.65973700
 C                 -3.54982000   -0.62217700   -0.59246700
 C                 -3.12918700   -2.98039300   -0.85733400
 H                 -1.07998000   -3.64372800   -0.68372200
 C                 -2.41747200    1.86638400   -0.08097300
 C                 -4.36762100    0.53032900   -0.51871700
 C                 -4.02422400   -1.93593100   -0.83070400
 H                 -3.48768400   -3.98947000   -1.03229300
 C                 -3.80702000    1.76060100   -0.26305200
 H                 -1.93775700    2.81357400    0.12582000
 H                 -5.43877700    0.43149400   -0.66021500
 H                 -5.08519200   -2.09947900   -0.98412600
 H                 -4.41040200    2.65707300   -0.19478600
 N                 -1.64090300    0.79808800   -0.16233500
 Co                 0.21985600    0.77705300    0.07723500
 O                 -1.45033700   -0.45835200    2.64214200
 O                  0.24654700    0.84893000    1.94199200
 C                 -0.49902300    0.28501500    2.85794400
 O                  0.52250800    2.74665900   -0.24592000
 O                  0.55926500    1.24351100   -1.79880100
 C                  0.70171900    2.47545800   -1.47854900
 C                  1.08647800    3.50415200   -2.48092100
 H                  2.17927200    3.55569800   -2.52552600
 H                  0.71771500    3.22924100   -3.46943700
 H                  0.70867100    4.48362600   -2.18717500
 C                 -0.06319200    0.64754100    4.26422700
 H                 -0.76761500    0.24475800    4.99165600
 H                  0.93149800    0.23815700    4.46153500
 H                  0.00191300    1.73249600    4.37501600
 
45
TS2C   SCF Done:  E(RM06) =  -1403.4779526
 C                  3.50360000    0.54134300    0.52640600
 C                  4.69990900    0.00789700    0.04454700
 C                  4.68588400   -1.15282600   -0.73200900
 C                  3.48214100   -1.79101500   -1.03707600
 C                  2.29059300   -1.25980800   -0.55534500
 C                  2.29148700   -0.09988500    0.24592400
 H                  3.51670900    1.43760600    1.13872200
 H                  5.64247700    0.49537100    0.27210400
 H                  5.61922300   -1.56007500   -1.10702600
 H                  3.46838200   -2.68332600   -1.65408300
 H                  1.53404200   -0.19651800    1.39528300
 C                  0.96147500   -1.84808700   -0.90755400
 N                 -0.05078700   -1.01212100   -0.55567700
 O                  0.83639500   -2.94370100   -1.46865600
 C                 -1.40744800   -1.20058400   -0.79821800
 C                 -2.20954900   -0.07999600   -0.42682700
 C                 -2.04414300   -2.31011800   -1.33803200
 C                 -3.61855800   -0.08604600   -0.58553100
 C                 -3.44829700   -2.31260200   -1.49928200
 H                 -1.46672600   -3.17329900   -1.63254400
 C                 -2.23037000    2.07141500    0.47214600
 C                 -4.31859900    1.07616100   -0.17835100
 C                 -4.23040100   -1.23937900   -1.13794100
 H                 -3.91339600   -3.19709200   -1.92246400
 C                 -3.63045600    2.14473900    0.34701600
 H                 -1.65795700    2.89379700    0.88454500
 H                 -5.39791900    1.11134300   -0.28527400
 H                 -5.30680300   -1.25961700   -1.26950900
 H                 -4.14223300    3.04368300    0.66831000
 N                 -1.55188600    1.00084800    0.09556400
 Co                 0.38993000    0.67025100    0.20271000
 O                  0.45237600   -2.25433400    2.38792000
 O                  0.49465000   -0.02440200    2.10741100
 C                 -0.04441800   -1.16650800    2.58836000
 O                  0.92636800    2.58460400    0.52473100
 O                  0.71857900    1.67406500   -1.41795700
 C                  1.00514100    2.72142300   -0.73620600
 C                  1.43188600    3.98641400   -1.39193600
 H                  2.51319400    3.94589100   -1.55912400
 H                  0.94245400    4.10027200   -2.35978200
 H                  1.21251700    4.83949500   -0.74963300
 C                 -1.26823700   -0.92683600    3.42625200
 H                 -1.66026900   -1.87086700    3.80195000
 H                 -1.01719600   -0.27234900    4.26529700
 H                 -2.03267700   -0.41623900    2.83520700
 
54
IN6   SCF Done:  E(RM06) =  -1521.9897187
 C                  4.68167100    1.22179500    0.46381800
 C                  3.70475800    0.45526400   -0.18639900
 C                  2.46251500    0.26881600    0.41375900
 C                  2.21456700    0.84593800    1.66761500
 C                  3.18447200    1.61068700    2.31724900
 C                  4.42480400    1.79780600    1.70957200
 H                  5.64972000    1.36644000   -0.00756700
 H                  3.93098000    0.01526700   -1.15264200
 H                  2.96374800    2.05118700    3.28511500
 H                  5.18992000    2.38797900    2.20376700
 C                  0.86745100    0.59187100    2.24853600
 O                  0.49477400    1.02924100    3.34385900
 N                  0.12245200   -0.17344300    1.39472200
 C                 -1.15694700   -0.66791100    1.62760100
 C                 -1.68652200   -1.43236700    0.54085900
 C                 -1.94957500   -0.50497100    2.75677700
 C                 -2.98509800   -2.00316600    0.60032700
 C                 -3.24031600   -1.07768600    2.81236700
 H                 -1.58008400    0.06551900    3.59513400
 C                 -1.31837000   -2.27282400   -1.59524600
 C                 -3.42013000   -2.73556500   -0.53102300
 C                 -3.76197600   -1.80923000    1.77048300
 H                 -3.82948200   -0.92689400    3.71137800
 C                 -2.59386200   -2.86720100   -1.62278600
 H                 -0.64170900   -2.36823000   -2.43686400
 H                 -4.40667900   -3.18793800   -0.52444500
 H                 -4.75590700   -2.23983400    1.82790200
 H                 -2.90205400   -3.42105500   -2.50147000
 N                 -0.88075900   -1.58296100   -0.55437800
 Co                 0.93055400   -0.70782700   -0.22545900
 O                  1.86434500   -1.54240800   -1.80890100
 O                  1.76657200   -2.37808400    0.17249600
 C                  0.79321300    2.01357400   -2.54481400
 C                  1.96208600    2.50891900   -2.83170600
 H                  2.81721100    2.38588700   -2.17052000
 C                 -0.40346200    1.53367100   -2.28977000
 H                  2.12810100    3.06977600   -3.75024200
 C                 -1.48916400    2.23930200   -1.58112000
 C                 -2.76438800    1.65563700   -1.53568300
 C                 -1.29896000    3.48269600   -0.95557300
 C                 -3.81962000    2.29488500   -0.88771600
 H                 -2.92863300    0.69636400   -2.01716500
 C                 -2.35307100    4.11861600   -0.30898000
 H                 -0.31946500    3.95044400   -0.97491800
 C                 -3.61907200    3.52889000   -0.27167100
 H                 -4.79845100    1.82624400   -0.86447700
 H                 -2.18748600    5.07805300    0.17129300
 H                 -4.43904900    4.02726700    0.23535300
 C                  2.15981000   -2.50916600   -1.04372200
 C                  2.87488500   -3.73073700   -1.50154500
 H                  2.13763500   -4.45461500   -1.86339600
 H                  3.54604200   -3.48493900   -2.32508400
 H                  3.42812200   -4.18545300   -0.67971700
 H                 -0.64302200    0.53942000   -2.66334600
 
54
TS3   SCF Done:  E(RM06) =  -1521.9980436
 C                 -4.89408200   -0.56191900   -0.30136700
 C                 -3.70022000   -0.04965800   -0.80845100
 C                 -2.48956300   -0.39688900   -0.20710700
 C                 -2.48486600   -1.24888100    0.90975200
 C                 -3.68166500   -1.77090000    1.40535000
 C                 -4.88603700   -1.43105900    0.79508300
 H                 -5.83616900   -0.29006400   -0.76803700
 H                 -3.71790900    0.59966100   -1.67719900
 H                 -3.66169300   -2.42239900    2.27332200
 H                 -5.81960400   -1.83354300    1.17465100
 C                 -1.17878100   -1.48117500    1.58872600
 O                 -1.03046000   -2.28745900    2.52078400
 N                 -0.22838200   -0.65653800    1.07971100
 C                  1.03485000   -0.43815100    1.61292800
 C                  1.69660000    0.69554100    1.05028100
 C                  1.69417700   -1.15527100    2.60354500
 C                  2.99002300    1.09043700    1.47953100
 C                  2.98246400   -0.75995100    3.02833900
 H                  1.22037300   -2.01652200    3.05006300
 C                  1.56933800    2.44783800   -0.47401100
 C                  3.55377700    2.23438800    0.86335900
 C                  3.62871800    0.33049300    2.49182300
 H                  3.46832700   -1.34328400    3.80412900
 C                  2.84662500    2.90917900   -0.10347300
 H                  0.99261500    2.95463100   -1.23853500
 H                  4.54210100    2.56864600    1.16246400
 H                  4.61697100    0.62071300    2.83217500
 H                  3.25181000    3.78782200   -0.59085700
 N                  1.01658800    1.38323000    0.08222300
 Co                -0.76114000    0.56387700   -0.28204600
 O                 -1.44014500    2.10558400   -1.34083800
 O                 -1.65454200    2.09427300    0.81969200
 C                 -1.12606800   -1.11641200   -1.73470800
 C                 -1.79558800   -2.18761100   -2.09877200
 H                 -2.69048200   -2.56626600   -1.62596400
 C                  0.04632300   -0.41676400   -1.94261000
 H                 -1.41838800   -2.72927600   -2.96613100
 C                  1.38332300   -1.04010800   -1.84447000
 C                  2.46898900   -0.38391100   -2.44742600
 C                  1.60645500   -2.28541400   -1.23619500
 C                  3.73909500   -0.95322300   -2.44239900
 H                  2.31067300    0.57511500   -2.93074100
 C                  2.87786900   -2.85021800   -1.22839600
 H                  0.78363000   -2.81219100   -0.76635000
 C                  3.94964500   -2.18832800   -1.82993400
 H                  4.56396400   -0.43273500   -2.91868700
 H                  3.03281000   -3.81250900   -0.75070200
 H                  4.93933000   -2.63357800   -1.82290800
 C                 -1.83410500    2.70111900   -0.27875800
 C                 -2.45419500    4.05905800   -0.35248400
 H                 -1.68457800    4.79175100   -0.61332100
 H                 -3.21051000    4.07931300   -1.14031000
 H                 -2.90102300    4.33660200    0.60156900
 H                 -0.00632200    0.45414800   -2.59296300

54
IN7   SCF Done:  E(RM06) =  -1522.0401274
 C                  5.01486800   -0.41132500   -0.89962300
 C                  3.79191000   -0.68921000   -1.50178800
 C                  2.66616500    0.10797500   -1.25027700
 C                  2.79427600    1.20250200   -0.37113000
 C                  4.03864200    1.49501000    0.20286200
 C                  5.14043600    0.68640700   -0.04574000
 H                  5.87328000   -1.04248000   -1.10605400
 H                  3.70466400   -1.52471100   -2.18883000
 H                  4.12861600    2.36166500    0.84930200
 H                  6.09501900    0.91164800    0.41831700
 C                  1.63898400    2.12312900   -0.08768900
 O                  1.80152900    3.35198100   -0.13250800
 N                  0.49208300    1.47842700    0.22405500
 C                 -0.74135700    2.09996100    0.40780000
 C                 -1.75114300    1.19618300    0.84451900
 C                 -1.10230800    3.42598700    0.20741800
 C                 -3.08409700    1.61193100    1.08426400
 C                 -2.43352700    3.84307100    0.43829500
 H                 -0.36660500    4.14293900   -0.12359300
 C                 -2.24131300   -1.01151200    1.43184000
 C                 -3.99932900    0.62614100    1.52408000
 C                 -3.41046100    2.97494600    0.86915500
 H                 -2.67970200    4.88642500    0.26904000
 C                 -3.57908400   -0.67258000    1.69881300
 H                 -1.87509900   -2.02266100    1.54881300
 H                 -5.02960900    0.90504000    1.71960300
 H                 -4.42531500    3.31398300    1.04651900
 H                 -4.25824400   -1.44594900    2.03573200
 N                 -1.36691300   -0.10548900    1.01929600
 Co                 0.48068400   -0.39115200    0.67299300
 O                  0.57757700   -2.19384500    1.36847300
 O                  1.41618300   -1.13534400    3.14095600
 C                  1.37575300   -0.18880900   -1.96837500
 C                  1.21302700    0.25045200   -3.22298700
 H                  1.98728400    0.83184100   -3.71384100
 C                  0.41901700   -1.05479600   -1.22065300
 H                  0.32594100    0.03086800   -3.80562400
 C                  1.08999200   -2.18488700    2.55935500
 C                  1.25950900   -3.53817600    3.20747500
 H                  0.28178400   -4.01252700    3.33217400
 H                  1.85677600   -4.18978100    2.56436000
 H                  1.74121800   -3.44536600    4.18050300
 H                  0.92546900   -1.98096500   -0.93743800
 C                 -0.93824800   -1.33523800   -1.74653400
 C                 -1.42143600   -2.65474600   -1.70653100
 C                 -1.78736000   -0.33649000   -2.25548800
 C                 -2.69745300   -2.96970100   -2.16676200
 H                 -0.78525200   -3.43995200   -1.30921400
 C                 -3.06312400   -0.65085200   -2.71388300
 H                 -1.45380500    0.69443100   -2.27989300
 C                 -3.52472000   -1.96801400   -2.67327100
 H                 -3.04534700   -3.99734000   -2.12914100
 H                 -3.70288700    0.13623600   -3.10089200
 H                 -4.52087400   -2.20929100   -3.03033700
 
54
TS4   SCF Done:  E(RM06) =  -1521.9976861
 C                 -2.92343700    3.75107800    0.77933100
 C                 -2.27569700    3.10673000   -0.27410400
 C                 -1.64118200    1.87958200   -0.07326500
 C                 -1.65925000    1.29262000    1.20890100
 C                 -2.31972200    1.94315700    2.25294700
 C                 -2.94845300    3.16846400    2.04424600
 H                 -3.41269900    4.70437600    0.60749500
 H                 -2.27457500    3.55254900   -1.26283100
 H                 -2.32470500    1.48671000    3.23536500
 H                 -3.45305200    3.66454300    2.86646000
 C                 -0.98000800   -0.01204300    1.51274600
 O                 -1.15455400   -0.56203200    2.60132100
 N                 -0.14380700   -0.52385800    0.53821400
 C                  0.51921000   -1.74644700    0.74929900
 C                  1.89331800   -1.74056500    0.38947400
 C                 -0.04551600   -2.91122700    1.24182800
 C                  2.69309300   -2.90204900    0.55944800
 C                  0.74502300   -4.06935100    1.39898100
 H                 -1.09007300   -2.93320300    1.52065700
 C                  3.68976600   -0.51859200   -0.42883900
 C                  4.06048600   -2.81122700    0.19896900
 C                  2.08301600   -4.07398700    1.07261600
 H                  0.28097600   -4.96946700    1.78832100
 C                  4.55077900   -1.62272500   -0.28592200
 H                  4.04779600    0.42892700   -0.80925800
 H                  4.70302900   -3.67830700    0.31153500
 H                  2.68262800   -4.96935200    1.19975700
 H                  5.59200900   -1.51524600   -0.56626800
 N                  2.40021200   -0.56805800   -0.11481900
 Co                 1.03446000    0.76885800   -0.49805000
 O                  2.45184900    2.06521400   -0.86745200
 O                  1.46986000    3.60600300    0.43146000
 C                 -0.92974000    1.18476500   -1.17463700
 C                 -0.04546900    1.82584700   -2.01959400
 H                  0.08304900    2.89894700   -1.96005500
 C                 -1.04639500   -0.26867900   -1.30658400
 H                  0.32583400    1.34107300   -2.91594900
 C                  2.39906900    3.21997500   -0.29852300
 C                  3.59824900    4.11683200   -0.55253700
 H                  3.35569600    5.15611300   -0.32824200
 H                  4.42193200    3.80791000    0.09966200
 H                  3.94595300    4.03208200   -1.58411900
 H                 -0.29818000   -0.68991500   -1.97147700
 C                 -2.23427600   -1.11404100   -1.20952700
 C                 -3.50348400   -0.66068600   -0.79826100
 C                 -2.09905000   -2.45774300   -1.61568700
 C                 -4.58827300   -1.52882300   -0.78727000
 H                 -3.65266700    0.37042300   -0.50801100
 C                 -3.18482200   -3.32409300   -1.58945500
 H                 -1.13376800   -2.81236800   -1.96086900
 C                 -4.43291800   -2.86209100   -1.17184800
 H                 -5.56204100   -1.16344300   -0.47855000
 H                 -3.06111800   -4.35517400   -1.90315400
 H                 -5.28441800   -3.53450100   -1.15592000
 
54
IN8   SCF Done:  E(RM06) =  -1522.0275081
 C                 -2.54023500    3.51480700    1.35812000
 C                 -2.11324300    2.94997000    0.15974900
 C                 -1.48761100    1.70085800    0.15910300
 C                 -1.27598700    1.03507500    1.38831000
 C                 -1.70639500    1.61223700    2.58786400
 C                 -2.34425600    2.84627600    2.57110300
 H                 -3.03737600    4.47925900    1.34806200
 H                 -2.27958100    3.46665000   -0.77914100
 H                 -1.52872600    1.09238900    3.52237900
 H                 -2.68548800    3.29245700    3.49892500
 C                 -0.50822400   -0.23079600    1.42105200
 O                 -0.12734800   -0.77678300    2.44430900
 N                 -0.20965000   -0.81117000    0.12970800
 C                  0.57382300   -2.02775500    0.16001400
 C                  1.97699400   -1.83150100    0.14378100
 C                  0.04866500   -3.29401300    0.24955400
 C                  2.84614500   -2.94871900    0.25724500
 C                  0.91309700   -4.41033400    0.32776100
 H                 -1.02392800   -3.44155600    0.27103900
 C                  3.76469100   -0.35527800    0.00628800
 C                  4.24126000   -2.69860400    0.25656500
 C                  2.27739900   -4.24497800    0.34563100
 H                  0.48394300   -5.40405100    0.39095800
 C                  4.69113200   -1.40597100    0.14187000
 H                  4.09326600    0.66834800   -0.11632400
 H                  4.93451000   -3.52866300    0.34314600
 H                  2.93766500   -5.10256000    0.42208700
 H                  5.74964800   -1.17450000    0.14152900
 N                  2.45106800   -0.54675500   -0.00340900
 Co                 1.05425200    0.71512500   -0.45611500
 O                  2.35625100    2.09298100   -0.85559700
 O                  1.18641300    3.84820800   -0.08262100
 C                 -1.01019200    1.00642700   -1.04825000
 C                 -0.31953400    1.56646700   -2.08248400
 H                 -0.14272000    2.63457700   -2.12392900
 C                 -1.16973200   -0.51507700   -0.98589400
 H                 -0.08933600    0.99316300   -2.97364700
 C                  2.19799300    3.34685500   -0.60083900
 C                  3.38622600    4.22376500   -0.95773900
 H                  4.12265500    4.17520600   -0.14834700
 H                  3.87574300    3.87767200   -1.87009500
 H                  3.07696200    5.26332200   -1.07335500
 H                 -0.72239400   -0.94552600   -1.88083700
 C                 -2.59847900   -1.02693300   -0.86575700
 C                 -3.14416700   -1.59839500    0.28582000
 C                 -3.40908400   -0.89406900   -2.00146300
 C                 -4.47419000   -2.02408800    0.30270800
 H                 -2.54633400   -1.73354200    1.17994700
 C                 -4.73580600   -1.31366500   -1.98335600
 H                 -2.99632600   -0.45771400   -2.90655500
 C                 -5.27435000   -1.88085900   -0.82755400
 H                 -4.88024500   -2.46845300    1.20575500
 H                 -5.34716700   -1.20293300   -2.87330500
 H                 -6.30768800   -2.21191100   -0.81122000
 
68
IN9   SCF Done:  E(RM06) =  -1978.9446286
 C                  1.69336500   -4.95062400    0.53050800
 C                  1.81365700   -4.01405400   -0.48652800
 C                  1.53318300   -2.65774900   -0.25630700
 C                  1.15137400   -2.26971700    1.04225100
 C                  1.03390800   -3.22228400    2.06532300
 C                  1.29503700   -4.55906700    1.81235000
 H                  1.91874600   -5.99232900    0.32656300
 H                  2.14676000   -4.33973800   -1.46432000
 H                  0.73082300   -2.89671300    3.05243400
 H                  1.19861200   -5.29307700    2.60482300
 C                  0.88587400   -0.85910800    1.40166800
 O                  0.70441700   -0.50309700    2.55019700
 N                  0.81093800    0.09580200    0.33329700
 C                  0.90794400    1.48987000    0.75450500
 C                 -0.00242800    2.41630500    0.19848400
 C                  1.91482800    1.94465400    1.57867600
 C                  0.19904700    3.81368000    0.39767200
 C                  2.07099600    3.32149700    1.84118000
 H                  2.61108400    1.24579600    2.02109200
 C                 -1.86282900    2.83204000   -1.14533500
 C                 -0.67075600    4.71133400   -0.26521100
 C                  1.24958900    4.24418100    1.24192700
 H                  2.87154900    3.64279200    2.49778500
 C                 -1.67508900    4.22232900   -1.06174800
 H                 -2.69246700    2.41228900   -1.69670900
 H                 -0.52887300    5.77898700   -0.13468300
 H                  1.38974200    5.30739300    1.40511400
 H                 -2.35169200    4.87750500   -1.59596100
 N                 -1.07353600    1.96883100   -0.52709800
 O                 -3.27139700    0.44029900   -0.94762700
 O                 -4.46479000   -1.02792100    0.29354900
 C                  1.62241500   -1.64192700   -1.31819400
 C                  1.68478600   -1.93318000   -2.62287200
 H                  1.69261800   -2.94913800   -2.99828300
 C                  1.67108200   -0.17794500   -0.90614700
 H                  1.72986800   -1.14635200   -3.36831300
 C                 -4.37837400   -0.10703500   -0.50755900
 C                 -5.60606900    0.56181400   -1.10136000
 H                 -5.76163200    1.52496600   -0.60603200
 H                 -5.47713600    0.75305600   -2.16801000
 H                 -6.48267900   -0.06483600   -0.93743900
 Co                -1.50696300    0.05526900   -0.39810300
 O                 -2.12230700   -1.67070500    2.22476100
 O                 -1.94102900    0.42839600    1.41450800
 C                 -2.19838600   -0.45054600    2.34732200
 C                 -2.62335500    0.19479900    3.65253500
 H                 -1.92960800    0.99021900    3.93283300
 H                 -3.61251400    0.64619000    3.53081600
 H                 -2.66702800   -0.55236500    4.44501500
 O                 -1.22200700   -0.45899200   -2.28966900
 O                 -1.77805000   -1.87391200   -0.76129100
 C                 -1.55118100   -1.65714400   -1.99574700
 C                 -1.70720400   -2.72025500   -3.02364100
 H                 -2.77624600   -2.86738900   -3.20942500
 H                 -1.22293400   -2.43322700   -3.95622000
 H                 -1.30059700   -3.66314700   -2.65521400
 H                  1.19661500    0.40205300   -1.69373300
 C                  3.10865800    0.33134000   -0.78369300
 C                  3.49074700    1.42508700   -1.56813400
 C                  4.06794600   -0.26453100    0.04604400
 C                  4.79411000    1.91886100   -1.52410500
 H                  2.76197500    1.89763700   -2.21959200
 C                  5.36888700    0.23064800    0.09484100
 H                  3.81022500   -1.11641300    0.66556500
 C                  5.73731700    1.32420600   -0.68928300
 H                  5.06817900    2.76935200   -2.14025600
 H                  6.09736800   -0.24216200    0.74581300
 H                  6.75227700    1.70652800   -0.65022300
 
46
2a   SCF Done:  E(RM06) =  -1147.7041542
 C                  5.31234400   -0.51000600   -0.53075600
 C                  4.37319000    0.50292300   -0.68340800
 C                  3.06167500    0.34104400   -0.21244300
 C                  2.71373100   -0.87285900    0.40406300
 C                  3.66675400   -1.88566300    0.56179200
 C                  4.96243800   -1.70863300    0.09640100
 H                  6.31897900   -0.36969800   -0.91132800
 H                  4.65320600    1.41728700   -1.19396700
 H                  3.37540600   -2.80905800    1.04773800
 H                  5.69527700   -2.50015000    0.21168400
 C                  1.33729900   -1.11709900    0.91549300
 O                  1.07913000   -2.11380800    1.59810800
 N                  0.36959300   -0.20104700    0.59607100
 C                 -0.98970500   -0.61042400    0.84256300
 C                 -1.67812900   -1.38317100   -0.14060500
 C                 -1.61124100   -0.28769500    2.02519000
 C                 -3.02849000   -1.77368200    0.12022900
 C                 -2.94333300   -0.68546000    2.27952300
 H                 -1.06788500    0.28006500    2.77124300
 C                 -1.68663000   -2.44853700   -2.17816200
 C                 -3.69170800   -2.53745200   -0.87200900
 C                 -3.64308400   -1.40706700    1.34407700
 H                 -3.40729200   -0.41160200    3.22093300
 C                 -3.02402300   -2.87645700   -2.02157900
 H                 -1.14058600   -2.71428900   -3.08051800
 H                 -4.71885300   -2.84767600   -0.70632000
 H                 -4.66840500   -1.71160500    1.52989000
 H                 -3.49725900   -3.46167600   -2.80188300
 N                 -1.02927400   -1.73158700   -1.28812500
 C                  2.03394100    1.39553300   -0.32973700
 C                  2.34911200    2.69306100   -0.40366200
 H                  3.38079800    3.02525300   -0.36464300
 C                  0.60199500    0.87900500   -0.42036500
 C                 -0.45041700    1.96848000   -0.31888800
 C                 -1.24308200    2.26270200   -1.43015300
 C                 -0.63091300    2.71053600    0.85517800
 C                 -2.20080100    3.27701400   -1.37565500
 H                 -1.11309800    1.69406500   -2.34606600
 C                 -1.58839700    3.71914200    0.91424500
 H                 -0.01802600    2.50072100    1.72531700
 C                 -2.37716700    4.00583200   -0.20215400
 H                 -2.80821600    3.49229300   -2.24912500
 H                 -1.72021700    4.28356200    1.83209100
 H                 -3.12372500    4.79245300   -0.15471000
 H                  1.59980600    3.46754700   -0.50353500
 H                  0.49265600    0.40498700   -1.40235200
 
54
IN6A   SCF Done:  E(RM06) =  -1521.9930467
 C                  4.23926600   -2.99295400    0.00490200
 C                  3.21266600   -2.28841100    0.64532900
 C                  2.50415400   -1.31433900   -0.05288100
 C                  2.83768700   -1.05014400   -1.38833500
 C                  3.86152800   -1.75236700   -2.02985200
 C                  4.56440400   -2.72831000   -1.32803100
 H                  4.78858400   -3.75398900    0.55230700
 H                  2.97920200   -2.51404300    1.68143900
 H                  4.09914200   -1.52846500   -3.06583700
 H                  5.36224600   -3.28145600   -1.81336000
 C                  2.05019300    0.01435700   -2.06554500
 O                  2.23555900    0.36237800   -3.24172200
 N                  1.12816300    0.54097200   -1.21036100
 C                  0.34192700    1.66251500   -1.44346800
 C                 -0.36638700    2.12421800   -0.28873100
 C                  0.18505800    2.37284900   -2.62848700
 C                 -1.18700500    3.28259000   -0.33523700
 C                 -0.64110900    3.51780200   -2.67192700
 H                  0.69962500    2.04921100   -3.52008900
 C                 -0.82499800    1.78435500    1.96617200
 C                 -1.82785800    3.66899100    0.86787100
 C                 -1.31399700    3.97863700   -1.56356300
 H                 -0.73778500    4.04451900   -3.61608600
 C                 -1.64408400    2.92848600    2.01181000
 H                 -0.66907100    1.17401100    2.84846500
 H                 -2.46010000    4.55121600    0.87375500
 H                 -1.93905100    4.86390200   -1.61262200
 H                 -2.12047500    3.20237000    2.94555800
 N                 -0.21378600    1.39628700    0.85940800
 Co                 1.10219400   -0.12997600    0.56882500
 O                  1.38066400   -0.50299000    2.52898300
 O                  2.48473600    0.96620100    1.39906400
 C                 -1.25766300   -1.35947600    0.13734900
 C                 -0.15073000   -2.07273900    0.03481900
 H                  0.26387400   -2.30556400   -0.94093700
 C                 -2.42439100   -0.77355500    0.20952800
 H                 -2.46929500    0.29230600    0.40889300
 H                  0.22234800   -2.64042400    0.88318700
 C                 -3.72563000   -1.45240700    0.04418400
 C                 -4.89710200   -0.68845900    0.15499200
 C                 -3.83800900   -2.82773600   -0.21682500
 C                 -6.14886000   -1.28276300    0.01044000
 H                 -4.82352800    0.37583200    0.35696400
 C                 -5.08859100   -3.41721200   -0.36114200
 H                 -2.94392100   -3.43637000   -0.30698500
 C                 -6.24962000   -2.64849100   -0.24779000
 H                 -7.04498200   -0.67705700    0.10002500
 H                 -5.15940900   -4.48128000   -0.56324800
 H                 -7.22381400   -3.11312200   -0.36089500
 C                  2.26465900    0.40933000    2.53089500
 C                  2.98295700    0.84297300    3.76178600
 H                  2.95857300    0.05408300    4.51367900
 H                  4.01338900    1.11200000    3.52577100
 H                  2.48612700    1.72968900    4.16825500
 
54
TS3A   SCF Done:  E(RM06) =  -1521.9969184
 C                  3.94129600   -3.02118100   -0.08365000
 C                  2.79614500   -2.46328000    0.48884900
 C                  2.10001300   -1.46680800   -0.19202900
 C                  2.55298900   -1.03674800   -1.44885600
 C                  3.69156100   -1.60619900   -2.02270300
 C                  4.38480600   -2.60240700   -1.34076000
 H                  4.48438100   -3.79370600    0.45248500
 H                  2.45366300   -2.81759200    1.45550900
 H                  4.03042100   -1.25200200   -2.99139800
 H                  5.26935200   -3.04985300   -1.78208100
 C                  1.83379600    0.09768400   -2.08986300
 O                  2.08985600    0.50536800   -3.23318000
 N                  0.92607800    0.63042800   -1.23118200
 C                  0.24566400    1.82884000   -1.41038100
 C                 -0.34058000    2.32762100   -0.20883400
 C                  0.09422000    2.57703200   -2.57065700
 C                 -1.04993700    3.55596000   -0.17910300
 C                 -0.61878700    3.79694700   -2.54105500
 H                  0.52225400    2.22738300   -3.49784200
 C                 -0.69041700    1.96696800    2.06384800
 C                 -1.57893100    3.96591300    1.06913700
 C                 -1.17970600    4.29022700   -1.38515800
 H                 -0.71936700    4.35484600   -3.46656700
 C                 -1.39529800    3.17948400    2.18210900
 H                 -0.54951200    1.31597200    2.91819500
 H                 -2.12697000    4.90032000    1.13485000
 H                 -1.71932600    5.23113700   -1.38063200
 H                 -1.78757100    3.46882500    3.14952200
 N                 -0.18323100    1.55889100    0.91250900
 Co                 0.81945800   -0.10895000    0.52308300
 O                  1.00198100   -0.64848100    2.41900000
 O                  2.46694600    0.69742000    1.54990800
 C                 -0.90688100   -1.03697600    0.13987900
 C                 -0.01897400   -2.04295900   -0.15150600
 H                  0.14533100   -2.33214300   -1.18432600
 C                 -2.16761700   -0.64632000    0.23967400
 H                 -2.39779600    0.37612300    0.51990700
 H                  0.19613400   -2.80535900    0.58994800
 C                 -3.34700000   -1.50323200    0.00813700
 C                 -4.62294400   -0.92975500    0.13722100
 C                 -3.26069700   -2.86389800   -0.33161600
 C                 -5.77349000   -1.68732600   -0.06750600
 H                 -4.70824100    0.12032400    0.40070700
 C                 -4.41063900   -3.61953500   -0.53498900
 H                 -2.29061300   -3.33886000   -0.43604300
 C                 -5.67277800   -3.03624700   -0.40459500
 H                 -6.74892300   -1.22253000    0.03717500
 H                 -4.32277700   -4.66954700   -0.79609100
 H                 -6.56766700   -3.62903100   -0.56443000
 C                  2.05543100    0.06506700    2.56707700
 C                  2.73348700    0.16153300    3.89530000
 H                  2.60393300   -0.76425300    4.45747300
 H                  3.79338500    0.38439400    3.76984200
 H                  2.27596600    0.97508700    4.46760100
 
54
IN7A   SCF Done:  E(RM06) =  -1522.0314526
 C                  1.32615200    4.75070200    0.09803300
 C                  1.73848300    3.46664300   -0.24672100
 C                  0.82912400    2.51214200   -0.71922400
 C                 -0.52664100    2.88103400   -0.83586300
 C                 -0.93007100    4.18444600   -0.51748600
 C                 -0.01405800    5.11429200   -0.04100600
 H                  2.05166500    5.47055500    0.46344000
 H                  2.78791500    3.20022200   -0.16436300
 H                 -1.97268700    4.45746500   -0.64221600
 H                 -0.33978600    6.11686900    0.21629500
 C                 -1.56336400    1.92743700   -1.35824000
 O                 -2.37690000    2.31076000   -2.21426700
 N                 -1.51765400    0.68999700   -0.81073200
 C                 -2.26269400   -0.39565300   -1.26970100
 C                 -2.05396700   -1.57637900   -0.50213100
 C                 -3.13412900   -0.47614500   -2.34934800
 C                 -2.69682800   -2.80275500   -0.80927600
 C                 -3.77427500   -1.69746600   -2.66042200
 H                 -3.32893100    0.39751100   -2.95141700
 C                 -0.95431600   -2.52095200    1.33222100
 C                 -2.41551200   -3.91016700    0.02537500
 C                 -3.57476800   -2.84032600   -1.92108600
 H                 -4.44733500   -1.72013300   -3.51149100
 C                 -1.55284900   -3.76792900    1.08725900
 H                 -0.27766400   -2.37218100    2.16242200
 H                 -2.88800400   -4.86505800   -0.18039300
 H                 -4.07884800   -3.76785600   -2.16965600
 H                 -1.32224400   -4.59656500    1.74531900
 N                 -1.19841800   -1.47158900    0.56019900
 Co                -0.54075700    0.28181500    0.81320900
 O                  0.15288400   -0.01797500    2.60072100
 O                 -1.92446300    0.69536800    2.65470100
 C                  1.10470300    0.04794800   -0.13047400
 C                  1.34134500    1.14036600   -1.14463500
 H                  0.88207600    0.86241600   -2.09950500
 C                  1.94753400   -0.92609900    0.23418000
 H                  1.64671400   -1.57858700    1.05059900
 H                  2.41578400    1.22755600   -1.33036900
 C                  3.30111900   -1.22638400   -0.28401900
 C                  4.26220500   -1.73399100    0.60927100
 C                  3.67100000   -1.07396400   -1.63116700
 C                  5.55056300   -2.04240500    0.18332400
 H                  3.99187800   -1.88007500    1.65117200
 C                  4.96042200   -1.38763300   -2.05826900
 H                  2.94055600   -0.74036800   -2.35898400
 C                  5.90807900   -1.86567900   -1.15411000
 H                  6.27552300   -2.42567200    0.89493800
 H                  5.22072500   -1.26772600   -3.10551400
 H                  6.91094300   -2.11022400   -1.48956200
 C                 -0.88931700    0.34881000    3.27057600
 C                 -0.81385800    0.31633700    4.76917400
 H                 -0.88966300   -0.72223400    5.10675100
 H                  0.14681900    0.70461800    5.11270000
 H                 -1.62916600    0.88899100    5.21028700
 
54
TS4A   SCF Done:  E(RM06) =  -1522.0038626
 C                 -5.04149400    0.80383800   -1.22731700
 C                 -3.89884000    1.39237600   -0.69993500
 C                 -2.64412700    0.78343600   -0.82387000
 C                 -2.55950900   -0.43947300   -1.49811400
 C                 -3.71638200   -1.02930500   -2.03581200
 C                 -4.95269200   -0.41857200   -1.89881400
 H                 -6.00263800    1.29522000   -1.11337500
 H                 -3.97483000    2.34196600   -0.17863700
 H                 -3.62601200   -1.97429100   -2.55788700
 H                 -5.84107900   -0.88642900   -2.30960100
 C                 -1.27459600   -1.14306300   -1.72617300
 O                 -1.17773700   -2.01563300   -2.58614900
 N                 -0.17837700   -0.78641000   -0.92962800
 C                  1.10506600   -1.27716300   -1.32171700
 C                  1.93364300   -1.71248400   -0.26422500
 C                  1.60269400   -1.29315000   -2.60833000
 C                  3.24167500   -2.20564100   -0.50155100
 C                  2.90226800   -1.78912900   -2.85757400
 H                  0.99985500   -0.94153400   -3.43505500
 C                  2.14687500   -1.96900300    2.03321500
 C                  3.99259700   -2.61212400    0.62967600
 C                  3.70779600   -2.24588200   -1.83817600
 H                  3.26380000   -1.80557500   -3.87999800
 C                  3.44414800   -2.49815800    1.88548700
 H                  1.69924800   -1.84566100    3.01212900
 H                  4.99579500   -3.00263800    0.49406300
 H                  4.70212400   -2.62795700   -2.04337500
 H                  3.99356900   -2.79524400    2.77050600
 N                  1.41705600   -1.59033400    0.99532700
 Co                -0.39183700   -0.91058400    1.03237200
 O                 -0.66608200   -0.93799800    3.00826000
 O                 -2.31743100   -0.63430300    1.63658300
 C                 -0.15806900    0.75345600   -0.04444900
 C                 -1.44626600    1.50978400   -0.26665800
 H                 -1.23759800    2.35513600   -0.93515800
 C                  1.06108000    1.37710700    0.02384500
 H                  1.93843100    0.74322700    0.05468500
 H                 -1.74623200    1.95325400    0.68688200
 C                  1.40787800    2.79599300    0.03049900
 C                  2.75146700    3.13163000   -0.27227800
 C                  0.54752000    3.87089800    0.35306800
 C                  3.19523500    4.44695200   -0.29058100
 H                  3.44872200    2.33253000   -0.50810600
 C                  0.99784600    5.18966800    0.33324000
 H                 -0.47275600    3.68572700    0.65854800
 C                  2.31818700    5.49380100    0.00554400
 H                  4.23166800    4.65823500   -0.53764200
 H                  0.30640700    5.98729200    0.58947400
 H                  2.66144100    6.52324100   -0.00769100
 C                 -1.91903900   -0.77008800    2.83519500
 C                 -2.87502500   -0.76617400    3.98456600
 H                 -3.29095100   -1.77204200    4.10373800
 H                 -2.36721500   -0.49288900    4.90984700
 H                 -3.70252300   -0.08230000    3.79058700
 
54
IN8A   SCF Done:  E(RM06) =  -1522.0291271
 C                  1.20979200    4.47601200   -2.16722500
 C                  1.82620100    3.47100900   -1.42844100
 C                  1.14360300    2.29257100   -1.11390800
 C                 -0.16809200    2.12642900   -1.56836900
 C                 -0.78551100    3.13661100   -2.32238200
 C                 -0.10442200    4.31006500   -2.61310300
 H                  1.75363300    5.38611600   -2.39976800
 H                  2.84916400    3.60013400   -1.08721600
 H                 -1.79724300    2.98313100   -2.67858700
 H                 -0.58837100    5.08955000   -3.19235900
 C                 -0.91120500    0.86503300   -1.34966800
 O                 -1.94284100    0.59365500   -1.98348400
 N                 -0.19590500   -0.21794600   -0.66085200
 C                 -0.75678400   -1.51957800   -0.99419600
 C                 -1.88720300   -1.90381900   -0.24926800
 C                 -0.30002200   -2.31427600   -2.01682300
 C                 -2.53433500   -3.13927900   -0.50570200
 C                 -0.93672000   -3.54922900   -2.27984400
 H                  0.55131200   -2.00634400   -2.61251200
 C                 -3.40425600   -1.34121500    1.41058600
 C                 -3.66632000   -3.45472400    0.28751200
 C                 -2.02193600   -3.96137100   -1.54006100
 H                 -0.55735000   -4.17319800   -3.08148200
 C                 -4.09056300   -2.55991300    1.24075400
 H                 -3.73160500   -0.61314100    2.14317800
 H                 -4.18889600   -4.39232500    0.12919800
 H                 -2.50349900   -4.91130500   -1.74704100
 H                 -4.95412400   -2.76536500    1.86187500
 N                 -2.33801000   -1.01644900    0.69174100
 Co                -1.28330000    0.58164200    0.86037900
 O                 -2.28477700    1.47490200    2.32795600
 O                 -0.42009200    2.28577000    1.56940600
 C                  1.21186000   -0.13433400   -0.30491600
 C                  1.80058100    1.25233200   -0.25058800
 H                  2.86061500    1.18716500   -0.50418600
 C                  1.89445300   -1.25314900    0.00641500
 H                  1.37748700   -2.20055100   -0.08514600
 H                  1.76135100    1.61033200    0.78389200
 C                  3.29736900   -1.39855600    0.42944100
 C                  3.96502600   -2.58508000    0.06512600
 C                  4.00369800   -0.46868200    1.21416800
 C                  5.28699600   -2.81439900    0.42998600
 H                  3.43409300   -3.33127700   -0.51878300
 C                  5.32715300   -0.70280700    1.58442500
 H                  3.51408700    0.42707800    1.57387500
 C                  5.97929800   -1.86907900    1.18838300
 H                  5.77704500   -3.73412400    0.12575700
 H                  5.84635600    0.02933600    2.19524600
 H                  7.01026800   -2.04635400    1.47745000
 C                 -1.37337100    2.36408100    2.40467600
 C                 -1.42750000    3.46138100    3.42128400
 H                 -1.74097300    4.38888700    2.93173100
 H                 -2.13700800    3.22736300    4.21468700
 H                 -0.43489700    3.63052700    3.84314900    

68
IN9A   SCF Done:  E(RM06) =  -1978.9504966
 C                  3.26773500    4.61500800    0.04468600
 C                  3.32687700    3.25449200    0.33811100
 C                  2.31553500    2.39568500   -0.09502600
 C                  1.24296900    2.91761600   -0.82459200
 C                  1.18288800    4.28590300   -1.11829600
 C                  2.19495800    5.13321900   -0.68516300
 H                  4.06125200    5.27368000    0.38318500
 H                  4.16098400    2.85637900    0.90766400
 H                  0.34766300    4.67134200   -1.69112600
 H                  2.15250800    6.19237200   -0.91620200
 C                  0.17085800    2.02560500   -1.32701300
 O                 -0.86231500    2.47180900   -1.82440900
 N                  0.39590600    0.65056700   -1.29430900
 C                 -0.45221300   -0.10195500   -2.18771100
 C                 -1.79891300   -0.47417000   -1.88872800
 C                  0.06623000   -0.33327300   -3.44710500
 C                 -2.57044800   -1.01757900   -2.97575800
 C                 -0.67011500   -0.95619100   -4.46799700
 H                  1.07706900    0.00021800   -3.65052100
 C                 -3.73112400   -0.47351600   -0.57068500
 C                 -3.95541200   -1.24177500   -2.80310600
 C                 -1.97948200   -1.28001600   -4.23524500
 H                 -0.21132400   -1.13195500   -5.43426000
 C                 -4.54981000   -0.91949200   -1.61505300
 H                 -4.17417000   -0.29117900    0.39742500
 H                 -4.52843700   -1.64714800   -3.63027700
 H                 -2.59864700   -1.71263400   -5.01372300
 H                 -5.61198300   -1.03855400   -1.44245700
 N                 -2.41665800   -0.28903700   -0.66296700
 Co                -1.70523300   -0.26076200    1.26101500
 O                 -2.93385600    1.22549400    1.65003700
 O                 -0.86377800    1.50874500    1.17610200
 C                  1.60418000    0.08070000   -0.78282400
 C                  2.29486500    0.93517100    0.24842100
 H                  3.30030700    0.56779200    0.43580000
 C                  1.99125500   -1.16589400   -1.10818100
 H                  1.32683300   -1.76964200   -1.71616500
 H                  1.74401800    0.80752700    1.18964000
 C                 -1.97711200    2.05011300    1.47064900
 C                 -2.15282500    3.52264100    1.55698100
 H                 -1.26896500    3.98216000    2.00127400
 H                 -2.26397600    3.91635900    0.54155200
 H                 -3.04370100    3.77186900    2.13284700
 C                 -1.45743100   -2.58873400    1.17491400
 O                 -2.56393100   -2.03172500    1.47291200
 O                 -0.51197000   -1.77950100    0.89874200
 C                 -1.27242000   -4.06389400    1.14658500
 H                 -1.00181200   -4.37560900    0.13431300
 H                 -0.44866500   -4.33868100    1.80977600
 H                 -2.18311700   -4.57423300    1.45693400
 C                 -0.20398400   -0.28755400    3.69699100
 O                  0.87466300   -0.21911200    3.11063400
 O                 -1.37750900   -0.32979600    3.12919400
 C                 -0.28346200   -0.32271000    5.21221100
 H                 -0.78667500    0.57732400    5.57643200
 H                 -0.86948300   -1.18261600    5.54513300
 H                  0.71781500   -0.37364600    5.63948800
 C                  3.20938400   -1.87229500   -0.65846200
 C                  3.09330200   -3.18113200   -0.15968200
 C                  4.49753800   -1.32423600   -0.77727000
 C                  4.21762000   -3.90360700    0.23234600
 H                  2.10689000   -3.62684200   -0.06907400
 C                  5.62253300   -2.04702400   -0.38490000
 H                  4.62146300   -0.33391600   -1.20329200
 C                  5.48857500   -3.33825800    0.12507600
 H                  4.10099800   -4.91036100    0.62188200
 H                  6.60787000   -1.60315900   -0.49007300
 H                  6.36611800   -3.90138000    0.42663800
 
68
TS5A   SCF Done:  E(RM06) =  -1978.9009363
 C                  1.34057900    4.95994900   -1.58560500
 C                  1.84413800    3.86688400   -0.90302400
 C                  1.30283000    2.57130900   -1.09842700
 C                  0.21839400    2.44755700   -2.00020300
 C                 -0.28515900    3.56546100   -2.68211700
 C                  0.27139300    4.81984400   -2.48897600
 H                  1.78222700    5.93955000   -1.42458300
 H                  2.67348500    3.99254500   -0.21268100
 H                 -1.11891500    3.43156200   -3.36284900
 H                 -0.11419000    5.68248400   -3.02199400
 C                 -0.43376500    1.14581200   -2.16283400
 O                 -1.46636700    0.99080600   -2.82870400
 N                  0.14736800    0.04917400   -1.52398900
 C                 -0.44011400   -1.21685400   -1.87563800
 C                 -1.50899100   -1.84743800   -1.16128900
 C                  0.03459300   -1.78051100   -3.04527600
 C                 -2.05879200   -3.04054100   -1.75707400
 C                 -0.47190500   -2.97494100   -3.57984600
 H                  0.82732600   -1.25776200   -3.56750300
 C                 -3.15587400   -2.00249700    0.51295700
 C                 -3.18372400   -3.66479100   -1.17447000
 C                 -1.51532000   -3.58984100   -2.94371000
 H                 -0.05526500   -3.37890100   -4.49547200
 C                 -3.75594300   -3.12977400   -0.05415800
 H                 -3.56807200   -1.59386700    1.42340400
 H                 -3.58546000   -4.55891400   -1.63909400
 H                 -1.96106300   -4.49518600   -3.34121100
 H                 -4.63064900   -3.55865100    0.41782300
 N                 -2.07977100   -1.38978900    0.02095300
 Co                -1.46427200   -0.05530000    1.37006600
 O                 -3.24203500    0.76045800    1.37785200
 O                 -1.64150200    1.50574700    0.17180000
 C                  1.44816800    0.10657600   -0.90807400
 C                  1.78473600    1.41130900   -0.40074300
 H                  2.76572400    1.51035500    0.04693400
 C                  2.18661200   -1.04673400   -0.80630700
 H                  1.68339800   -1.97726800   -1.03821900
 H                  1.04710100    1.65482300    1.06799400
 C                 -2.85448500    1.62958000    0.52491700
 C                 -3.74073900    2.69301600   -0.01132200
 H                 -3.70840500    2.66810000   -1.10318100
 H                 -4.76304500    2.55815500    0.33935800
 H                 -3.36712500    3.66911500    0.31007400
 C                 -0.22854600   -1.68044800    2.51966300
 O                 -1.46776400   -1.45551700    2.73856200
 O                  0.27700900   -0.96939000    1.59605700
 C                  0.54620400   -2.68923300    3.28656600
 H                  0.50121800   -2.44881200    4.35184200
 H                  0.09315800   -3.67471700    3.14980800
 H                  1.58317700   -2.70943100    2.95454700
 C                  0.00624000    1.94352600    2.89927300
 O                  0.95022900    2.13735600    2.04926800
 O                 -0.96778200    1.16035800    2.78721500
 C                  0.11070900    2.76010400    4.15371400
 H                 -0.70254000    2.52734900    4.83818500
 H                  1.07185500    2.56434700    4.63517600
 H                  0.08434400    3.82101000    3.89218800
 C                  3.54408600   -1.24070000   -0.30690900
 C                  3.89316200   -2.52209900    0.18525600
 C                  4.58458800   -0.28288600   -0.34769300
 C                  5.17652600   -2.81896200    0.63093200
 H                  3.13041600   -3.29582200    0.21249300
 C                  5.86828500   -0.58210800    0.10072000
 H                  4.40275000    0.69693900   -0.77155300
 C                  6.17883300   -1.84721300    0.60194000
 H                  5.39571400   -3.81597400    1.00292900
 H                  6.63890800    0.18194200    0.04517500
 H                  7.18147400   -2.07424800    0.95004500
 
68
IN10A   SCF Done:  E(RM06) =  -1979.3357244
 C                 -5.35765900   -2.77288600   -0.10267900
 C                 -4.07303100   -2.80713700    0.40696100
 C                 -3.29772900   -1.62796800    0.47203200
 C                 -3.86310600   -0.41955600    0.00817200
 C                 -5.16765900   -0.40038400   -0.51111700
 C                 -5.91132500   -1.56618200   -0.56602400
 H                 -5.94344400   -3.68547700   -0.14812800
 H                 -3.64507800   -3.74150900    0.75611000
 H                 -5.58047400    0.53820900   -0.86230600
 H                 -6.91973600   -1.55043300   -0.96529900
 C                 -3.10605000    0.82934200    0.09924300
 O                 -3.54939100    1.91573900   -0.28412500
 N                 -1.84413100    0.74655700    0.70137800
 C                 -1.26259100    2.01529400    1.07262700
 C                 -0.18363000    2.62353400    0.36884900
 C                 -1.89832700    2.70713600    2.08253500
 C                  0.08713000    4.00543900    0.63681100
 C                 -1.55991200    4.03403700    2.40548800
 H                 -2.70977800    2.21974700    2.61090600
 C                  1.48835200    2.60908400   -1.25562300
 C                  1.05095600    4.67293900   -0.15338100
 C                 -0.60820000    4.68657900    1.66546000
 H                 -2.08520600    4.53993600    3.20751200
 C                  1.71610300    3.98755500   -1.13558300
 H                  2.07682800    2.02417700   -1.95009000
 H                  1.24779600    5.72377600    0.03115900
 H                 -0.37043000    5.72878200    1.85016800
 H                  2.44784900    4.46192400   -1.77733400
 N                  0.60584700    1.93658800   -0.52352400
 Co                 0.97798500   -0.03004600   -0.63285600
 O                  3.04269900   -1.95060300   -2.42578600
 O                  1.31052700   -1.94781200   -0.98662600
 C                 -1.21731900   -0.47687000    1.00518700
 C                 -1.94806000   -1.62559700    0.93790500
 H                 -1.49192200   -2.56709600    1.20175100
 C                  0.22620300   -0.39356900    1.25594100
 H                  0.49794500    0.57015200    1.67312000
 H                  3.27051300   -1.02010700   -2.07420100
 C                  2.03994400   -2.51497200   -1.81525100
 C                  1.82002900   -3.95563000   -2.15300100
 H                  0.75387500   -4.18128000   -2.16210500
 H                  2.27326400   -4.20511200   -3.11145900
 H                  2.29058200   -4.56809000   -1.37710100
 O                  2.65394900    0.33988500    0.30818700
 O                  3.98642900    0.22716800   -1.49028900
 O                  0.84262700    0.22815400   -3.23626900
 O                 -0.64428900   -0.29268800   -1.68390700
 C                  3.77986400    0.48239400   -0.27798800
 C                  4.92557900    0.98339700    0.56881500
 H                  4.57496300    1.47137200    1.47775500
 H                  5.55337600    0.13155800    0.84993500
 H                  5.54513000    1.67025400   -0.01057200
 C                 -0.32610800   -0.05777600   -2.90883500
 C                 -1.44077100   -0.10481000   -3.92438700
 H                 -1.05639700   -0.40890500   -4.89899600
 H                 -2.23948000   -0.77750600   -3.60999200
 H                 -1.86435800    0.89985000   -4.02613900
 C                  0.94650400   -1.44999700    2.02930900
 C                  1.69649700   -1.01941300    3.14060800
 C                  0.93176400   -2.82967600    1.75668500
 C                  2.37969400   -1.91844300    3.95444400
 H                  1.73536600    0.03983800    3.37465800
 C                  1.61570100   -3.73036800    2.57016500
 H                  0.41704000   -3.20817400    0.88610400
 C                  2.34073300   -3.28315500    3.67405300
 H                  2.94297700   -1.55088600    4.80654200
 H                  1.58628200   -4.78934100    2.33266400
 H                  2.87304300   -3.98924400    4.30348000
 
68
TS6A   SCF Done:  E(RM06) =  -1978.9089272
 C                 -5.53546000   -2.17256300   -0.30970600
 C                 -4.21297300   -2.47095000   -0.03942900
 C                 -3.29407600   -1.44173000    0.26391800
 C                 -3.75574800   -0.10634300    0.27553800
 C                 -5.10267700    0.18218700   -0.00147300
 C                 -5.98780200   -0.84098900   -0.28972500
 H                 -6.23136500   -2.97301000   -0.54007400
 H                 -3.86691000   -3.49948200   -0.06005900
 H                 -5.43419300    1.21389200    0.01810800
 H                 -7.02787400   -0.61805400   -0.50235000
 C                 -2.83673900    0.98467300    0.59334300
 O                 -3.16818300    2.17403700    0.60543600
 N                 -1.53245800    0.61103100    0.94348700
 C                 -0.74834100    1.64933100    1.56759100
 C                  0.20501500    2.43261800    0.85763600
 C                 -1.06139700    1.94922000    2.87638500
 C                  0.69168400    3.61402100    1.50882100
 C                 -0.50155800    3.05623200    3.53874300
 H                 -1.79106600    1.32964900    3.38571900
 C                  1.43202300    2.97395700   -1.04540200
 C                  1.51566400    4.50154200    0.77973700
 C                  0.33382500    3.89672600    2.84974300
 H                 -0.76985100    3.25801000    4.56939400
 C                  1.84090900    4.20669800   -0.51637800
 H                  1.77330900    2.68247300   -2.02627100
 H                  1.87212600    5.40663500    1.26024700
 H                  0.73184800    4.79344100    3.31244400
 H                  2.44951200    4.86507700   -1.12357200
 N                  0.67330400    2.09459700   -0.39656500
 Co                 0.87282500    0.21456800   -1.30782300
 O                  0.76446200   -2.80920100   -0.84179600
 O                  1.16485500   -1.31329000   -2.43888700
 C                 -1.04405700   -0.69875200    0.83346300
 C                 -1.90914000   -1.69982100    0.50733100
 H                 -1.53274700   -2.70010200    0.34894300
 C                  0.43048100   -0.84974000    0.90340200
 H                  0.92236200    0.10504800    1.03256900
 H                  0.69117500   -1.74932300   -0.15522900
 C                  1.06975400   -2.50811500   -2.03392200
 C                  1.36779300   -3.61253500   -3.00265100
 H                  1.25880900   -3.27030300   -4.03063600
 H                  2.40451200   -3.92610600   -2.84484900
 H                  0.72212100   -4.47009600   -2.81248200
 O                  2.75377100    0.51288300   -1.12339000
 O                  3.57625800   -1.55810600   -0.76651100
 O                  0.54054100    1.16086400   -3.06741200
 O                 -1.02286300    0.20801400   -1.93015900
 C                  3.71490400   -0.35717700   -0.99638300
 C                  5.09137300    0.26430200   -1.15510500
 H                  5.21853600    1.09221900   -0.45308000
 H                  5.86751400   -0.48132600   -0.98311600
 H                  5.19881100    0.67307000   -2.16372000
 C                 -0.69265200    0.85441000   -2.97618500
 C                 -1.67290900    1.20823100   -4.03952300
 H                 -1.46504000    2.20773900   -4.42489800
 H                 -1.56508300    0.49857200   -4.86594200
 H                 -2.69159900    1.15260000   -3.65677600
 C                  1.07693300   -1.77096500    1.91371900
 C                  2.37657700   -1.46043300    2.34993800
 C                  0.46347400   -2.91710900    2.44135100
 C                  3.03485200   -2.25758800    3.28049400
 H                  2.87085900   -0.57602800    1.96172600
 C                  1.12186500   -3.71178500    3.37860200
 H                 -0.54045700   -3.18962300    2.14408600
 C                  2.41090800   -3.39215100    3.80030500
 H                  4.03611900   -1.98909400    3.60280100
 H                  0.61937800   -4.58687000    3.77914200
 H                  2.92122800   -4.01576300    4.52731100
 
68
IN11A   SCF Done:  E(RM06) =  -1978.9699401
 C                  0.08130000    5.53562400   -0.72033800
 C                  0.57177200    4.63827900    0.20998400
 C                  0.67107300    3.26550400   -0.10384500
 C                  0.24800800    2.82786000   -1.37730100
 C                 -0.24225600    3.75248100   -2.31572100
 C                 -0.32328300    5.09521100   -1.99325300
 H                  0.01169400    6.58922800   -0.46856500
 H                  0.89031300    4.98069100    1.18961900
 H                 -0.55372000    3.39935600   -3.29181800
 H                 -0.70151200    5.80770200   -2.71866900
 C                  0.30390900    1.40885800   -1.72462400
 O                 -0.08808800    0.95800800   -2.80628800
 N                  0.86504300    0.54703600   -0.76869400
 C                  1.13474100   -0.78887600   -1.25205600
 C                  0.11988800   -1.76534000   -1.51550500
 C                  2.44024900   -1.03324300   -1.62544700
 C                  0.52519600   -2.92350300   -2.26430600
 C                  2.83982000   -2.22782300   -2.24999600
 H                  3.17312600   -0.25309000   -1.46187800
 C                 -2.09769500   -2.50447500   -1.64536100
 C                 -0.45641000   -3.82896700   -2.72877600
 C                  1.88622200   -3.14855700   -2.58768500
 H                  3.88246500   -2.37926400   -2.50455300
 C                 -1.77782800   -3.58890700   -2.47056200
 H                 -3.12611100   -2.35053900   -1.35015400
 H                 -0.14181900   -4.69349800   -3.30379400
 H                  2.14329500   -4.05093700   -3.13213300
 H                 -2.56877100   -4.23238900   -2.83446700
 N                 -1.20996900   -1.64582300   -1.14812100
 Co                -2.07603200   -0.76002200    0.48928300
 O                 -3.60350400   -0.20691200   -0.60880400
 O                 -1.94571600    1.08283800   -0.19016900
 C                  1.34961800    0.99765000    0.47094900
 C                  1.20804900    2.30384200    0.80890000
 H                  1.54298800    2.62902600    1.78625400
 C                  2.03519100    0.02883000    1.40477200
 H                  1.63017400   -0.97214000    1.27767800
 C                 -3.06717100    0.94088000   -0.76982500
 C                 -3.69130600    2.00936200   -1.59244500
 H                 -3.54471400    2.98211300   -1.12119000
 H                 -3.19868400    2.02804800   -2.56931700
 H                 -4.75304000    1.80997900   -1.73572300
 C                 -1.26630300   -2.51012100    1.82406000
 O                 -2.37180300   -2.57958600    1.19401700
 O                 -0.62035700   -1.42799500    1.64533000
 C                 -0.77196700   -3.59475300    2.71236800
 H                  0.28035800   -3.79646900    2.50238400
 H                 -0.84677900   -3.26195800    3.75191500
 H                 -1.36258300   -4.50070500    2.58202500
 C                 -2.55630100    0.72153000    2.85993700
 O                 -1.44539200    1.24561800    2.80654100
 O                 -3.03488500   -0.13500500    1.99806700
 C                 -3.51704500    1.00295100    3.99978500
 H                 -4.54017700    1.11359900    3.63611700
 H                 -3.50209100    0.15807300    4.69557000
 H                 -3.21246800    1.90226500    4.53523100
 H                  1.76028600    0.32954100    2.42091900
 C                  3.55903700   -0.04095800    1.32189100
 C                  4.19145600   -1.26096000    1.59410700
 C                  4.35924500    1.07153300    1.04111300
 C                  5.58121200   -1.36737900    1.59080100
 H                  3.58831900   -2.13798500    1.81143400
 C                  5.75074300    0.96760600    1.03296700
 H                  3.89830700    2.02888200    0.82309700
 C                  6.36834100   -0.25119200    1.30872300
 H                  6.04858700   -2.32390900    1.80429600
 H                  6.35197900    1.84411200    0.81091300
 H                  7.45086300   -0.33103500    1.30246300
 
46
3a   SCF Done:  E(RM06) =  -1147.7284951
 C                  3.06510800    4.15176600    0.49531800
 C                  3.09491700    2.77431500    0.38334200
 C                  1.91913000    2.05493000    0.07654800
 C                  0.71784300    2.77370100   -0.11387500
 C                  0.70181500    4.17461200    0.00660100
 C                  1.86414600    4.85976900    0.30804400
 H                  3.97629500    4.69272300    0.73089900
 H                  4.02329200    2.23143700    0.53093800
 H                 -0.23302700    4.70351200   -0.13935400
 H                  1.85193200    5.94059900    0.40004100
 C                 -0.51976900    2.06577600   -0.43509700
 O                 -1.60519200    2.62986100   -0.61286000
 N                 -0.42686000    0.67619500   -0.54483100
 C                 -1.66468500   -0.00966500   -0.83647400
 C                 -2.53723600   -0.35717900    0.23547400
 C                 -2.00414400   -0.29075400   -2.13717400
 C                 -3.76355300   -1.01903000   -0.08031000
 C                 -3.21902600   -0.94694400   -2.43898600
 H                 -1.33140400   -0.00365600   -2.93783500
 C                 -3.00350400   -0.39554400    2.48308900
 C                 -4.61677900   -1.36095200    0.99859700
 C                 -4.08200300   -1.30454900   -1.43237200
 H                 -3.46277600   -1.16117000   -3.47378300
 C                 -4.24004300   -1.04912800    2.28022600
 H                 -2.69053700   -0.14297400    3.49354300
 H                 -5.55653400   -1.86510000    0.79521600
 H                 -5.01761900   -1.80737700   -1.65656200
 H                 -4.86526600   -1.29331600    3.13156000
 N                 -2.17562300   -0.05765600    1.51434900
 C                  0.75991500   -0.04074500   -0.34021000
 C                  1.90205300    0.62736200   -0.04421700
 C                  0.67491800   -1.54770700   -0.47961900
 C                  1.95552500   -2.29252500   -0.17640100
 C                  2.27210800   -2.66138800    1.13623100
 C                  2.84326200   -2.63531700   -1.20157800
 C                  3.44834000   -3.35428600    1.41813900
 H                  1.59082500   -2.40562000    1.94281500
 C                  4.02097900   -3.32885600   -0.92362700
 H                  2.60962200   -2.36022700   -2.22616200
 C                  4.32735900   -3.68980200    0.38791000
 H                  3.67654000   -3.63587200    2.44150400
 H                  4.69633300   -3.59034500   -1.73245700
 H                  5.24193800   -4.23260100    0.60543300
 H                 -0.11784200   -1.91335900    0.18031700
 H                  2.81873800    0.07424100    0.10898300
 H                  0.34835800   -1.78669000   -1.49630900
 
54
IN7B   SCF Done:  E(RM06) =  -1522.0374128
 C                 -4.42197600   -1.82551900    0.22641200
 C                 -3.67906000   -0.94480400   -0.55153200
 C                 -2.31910800   -1.17516100   -0.82007500
 C                 -1.71778300   -2.33615100   -0.27856600
 C                 -2.48544700   -3.23268400    0.47629100
 C                 -3.82434400   -2.97711300    0.74135900
 H                 -5.46960500   -1.62020800    0.42134800
 H                 -4.15454800   -0.06699500   -0.97485700
 H                 -2.01565400   -4.13515000    0.85258100
 H                 -4.40173000   -3.67321400    1.34076000
 C                 -0.27700500   -2.69303600   -0.52926500
 O                  0.03757800   -3.83764300   -0.89044900
 N                  0.56257800   -1.67219600   -0.27267100
 C                  1.94455200   -1.68975100   -0.43220200
 C                  2.56144700   -0.49182400    0.02888900
 C                  2.76070900   -2.68074400   -0.96040300
 C                  3.96244100   -0.29115900   -0.03850900
 C                  4.15892400   -2.48256300   -1.03154400
 H                  2.32889500   -3.60578500   -1.31212100
 C                  2.21808100    1.60324600    1.00587700
 C                  4.46352900    0.93670100    0.45818100
 C                  4.76072000   -1.32684700   -0.58734700
 H                  4.76855100   -3.27675100   -1.45024500
 C                  3.59829700    1.87161200    0.97812900
 H                  1.50721100    2.31669600    1.40061400
 H                  5.53094000    1.12927500    0.42557000
 H                  5.83568000   -1.19541400   -0.64541000
 H                  3.95517200    2.81747700    1.36664900
 N                  1.72688600    0.46203300    0.54728900
 Co                -0.09337100   -0.07268600    0.55030900
 O                 -0.78469900    1.34984900    1.71005800
 O                 -0.28305000   -0.47880900    2.81067700
 C                 -1.59646800   -0.24994600   -1.76297800
 C                 -1.98268900   -0.20143400   -3.04085900
 H                 -2.78447400   -0.82947400   -3.41877900
 C                 -0.46234800    0.63143400   -1.26027300
 C                 -0.73102700    2.09580400   -1.21312700
 C                 -1.98918400    2.62913600   -0.88058200
 C                  0.30466300    2.99814400   -1.51294500
 C                 -2.19903400    4.00425100   -0.84745100
 H                 -2.81228200    1.96280900   -0.64672300
 C                  0.09581300    4.37487600   -1.48084100
 H                  1.28151300    2.61131200   -1.78691500
 C                 -1.15797900    4.88559200   -1.14539800
 H                 -3.18010900    4.39112300   -0.58893100
 H                  0.91126700    5.04885400   -1.72512300
 H                 -1.32526600    5.95780300   -1.12249600
 H                 -1.50387700    0.46283700   -3.75508000
 H                  0.44948400    0.43600200   -1.82281900
 C                 -0.74219700    0.68993600    2.81539300
 C                 -1.24895100    1.35248800    4.06333800
 H                 -0.75156800    2.31554300    4.20253200
 H                 -2.31964700    1.55143000    3.96129400
 H                 -1.08129200    0.72140100    4.93534400
 
54
TS4B   SCF Done:  E(RM06) =  -1521.9969382
 C                 -4.89170000   -1.67432600    0.11984000
 C                 -3.80964000   -1.43287600   -0.72510200
 C                 -2.52823100   -1.24092900   -0.20456700
 C                 -2.33659300   -1.28684600    1.19485000
 C                 -3.42863000   -1.54090800    2.02839600
 C                 -4.70165900   -1.73424800    1.49881600
 H                 -5.88045500   -1.82273100   -0.30218700
 H                 -3.95678600   -1.40842100   -1.79954700
 H                 -3.27187900   -1.56758000    3.10017500
 H                 -5.53981200   -1.92690400    2.15995900
 C                 -1.00667200   -1.02418300    1.85100400
 O                 -0.86895500   -1.18365700    3.06530500
 N                  0.00576200   -0.57380600    1.03000900
 C                  1.28779900   -0.30982600    1.53591700
 C                  1.86397200    0.90561300    1.07603800
 C                  2.01333400   -1.11955100    2.39453400
 C                  3.15389500    1.30815900    1.51749900
 C                  3.29786700   -0.72645100    2.82249700
 H                  1.59073900   -2.05195300    2.74613100
 C                  1.61865400    2.81909200   -0.21739900
 C                  3.65587200    2.54020100    1.02959400
 C                  3.86168300    0.45881100    2.40340400
 H                  3.84650700   -1.37715200    3.49543700
 C                  2.88706000    3.28874600    0.17165400
 H                  0.98763300    3.39211100   -0.88379700
 H                  4.63942600    2.87790200    1.33980700
 H                  4.85173300    0.75144100    2.73718600
 H                  3.23600300    4.23872800   -0.21574000
 N                  1.12024500    1.66353400    0.20464400
 Co                -0.48469300    0.76216000   -0.45286800
 O                 -1.09538300    2.45274100   -1.19706100
 O                 -3.08315800    2.25405400   -0.17737000
 C                 -1.35781000   -1.00661200   -1.09465500
 C                 -1.36793000   -0.11277000   -2.15549300
 H                 -2.28903500    0.39495400   -2.41271700
 C                 -0.15908400   -1.73404500   -0.69204400
 C                  1.11455500   -1.89602200   -1.39508000
 C                  1.78032400   -0.90190700   -2.13993400
 C                  1.69986000   -3.17686100   -1.31883400
 C                  2.95640400   -1.19713100   -2.81668200
 H                  1.39626700    0.11025600   -2.15083300
 C                  2.87253400   -3.47032700   -2.00535500
 H                  1.21658200   -3.94884200   -0.72918600
 C                  3.50175600   -2.48184800   -2.76008700
 H                  3.45847600   -0.41838200   -3.38096500
 H                  3.29833400   -4.46613200   -1.94401700
 H                  4.42249500   -2.70442400   -3.28953000
 H                 -0.61078300   -0.14212900   -2.92915500
 C                 -2.26851600    2.88040800   -0.87592800
 C                 -2.60731100    4.26790100   -1.39199400
 H                 -2.18251000    5.01309500   -0.71087300
 H                 -2.18028200    4.44246700   -2.38126600
 H                 -3.68791100    4.41275800   -1.42254000
 H                 -0.37086600   -2.59815800   -0.07379100
 
54
IN8B   SCF Done:  E(RM06) =  -1522.0258782
 C                 -4.55757000   -1.86229600    1.12542700
 C                 -3.59627100   -1.88600100    0.11832400
 C                 -2.29296600   -1.46023400    0.38556300
 C                 -1.97680200   -0.98031400    1.67574400
 C                 -2.94914400   -0.95871600    2.68157300
 C                 -4.23520200   -1.40755500    2.40814800
 H                 -5.56386900   -2.20829300    0.91275700
 H                 -3.84889900   -2.25416800   -0.86999800
 H                 -2.69008200   -0.57726500    3.66283500
 H                 -4.98990500   -1.39827400    3.18718600
 C                 -0.64411600   -0.39544800    1.93636100
 O                 -0.34487500    0.19047200    2.96288900
 N                  0.32597500   -0.54603400    0.86397200
 C                  1.61381200    0.03294700    1.16880400
 C                  1.75499400    1.37773700    0.75536100
 C                  2.61122900   -0.59547200    1.87213200
 C                  2.93263500    2.09687100    1.08622900
 C                  3.79992600    0.10790700    2.17449900
 H                  2.48617900   -1.62127700    2.19973700
 C                  0.84695800    3.20385000   -0.35319800
 C                  3.01596400    3.44684900    0.66152400
 C                  3.95549400    1.42327000    1.80214800
 H                  4.58799100   -0.39917000    2.72015500
 C                  1.97223200    3.99266100   -0.04628000
 H                  0.02290200    3.60306500   -0.93059000
 H                  3.90051600    4.02953300    0.89643600
 H                  4.86410000    1.96262100    2.04900800
 H                  1.99772500    5.02149100   -0.38521800
 N                  0.73019800    1.93567900    0.02157600
 Co                -0.60425600    0.63295200   -0.50237900
 O                 -1.44280200    1.87998400   -1.72966600
 O                 -3.55209200    1.44493400   -1.09991500
 C                 -1.19227700   -1.47775100   -0.59628900
 C                 -1.29755000   -1.07998600   -1.89227700
 H                 -2.25713000   -0.77573300   -2.29327500
 C                  0.14873700   -1.83377600    0.06869900
 C                  1.31199900   -2.19890000   -0.82275700
 C                  1.92964100   -1.30125400   -1.70396400
 C                  1.78084800   -3.51730200   -0.77067000
 C                  2.98602100   -1.71589000   -2.51159400
 H                  1.58113000   -0.27529200   -1.75932100
 C                  2.83383400   -3.93444200   -1.58331800
 H                  1.31901200   -4.22429500   -0.08815600
 C                  3.44092900   -3.03336000   -2.45552500
 H                  3.45423300   -1.00637300   -3.18636100
 H                  3.18167300   -4.96097200   -1.52833300
 H                  4.26516100   -3.35311300   -3.08512600
 H                 -0.49493800   -1.22114700   -2.60432800
 C                 -2.71678000    2.05195500   -1.79335600
 C                 -3.18477600    3.10795300   -2.78088200
 H                 -3.29707700    4.06102900   -2.25272000
 H                 -2.47047700    3.25418500   -3.59243400
 H                 -4.16088100    2.83859400   -3.18838800
 H                  0.00172300   -2.65529500    0.77249900
 
68
IN9B   SCF Done:  E(RM06) =  -1978.941971
 C                 -3.81764300   -3.85225100    0.34139300
 C                 -2.66837900   -3.71536300   -0.42540000
 C                 -1.63740700   -2.84804500   -0.03266000
 C                 -1.79588000   -2.13227900    1.17064600
 C                 -2.95586300   -2.28440500    1.94580200
 C                 -3.96705300   -3.13576300    1.53269300
 H                 -4.59866400   -4.53157500    0.01575200
 H                 -2.56467500   -4.30760600   -1.32638900
 H                 -3.05221300   -1.71571100    2.86216000
 H                 -4.86523800   -3.24706300    2.13006000
 C                 -0.77448100   -1.18886600    1.67180400
 O                 -0.81934800   -0.69892300    2.78013100
 N                  0.30428800   -0.84793000    0.75938500
 C                  1.44199700   -0.22505900    1.42898300
 C                  1.95682000    0.96494500    0.87430100
 C                  2.08525000   -0.81652800    2.49350000
 C                  3.18390700    1.49855300    1.36341100
 C                  3.26482200   -0.25461200    3.02505900
 H                  1.69815300   -1.73292800    2.92189000
 C                  1.81800600    2.62914500   -0.74922800
 C                  3.72124500    2.63045400    0.70603400
 C                  3.81745600    0.86996200    2.46189900
 H                  3.74524900   -0.73869500    3.86778300
 C                  3.05764000    3.17177200   -0.36595300
 H                  1.23454100    3.07430700   -1.54264200
 H                  4.65782700    3.05252100    1.05456100
 H                  4.74411500    1.28680900    2.84157200
 H                  3.44530000    4.02698200   -0.90522100
 N                  1.28204400    1.58379100   -0.14309000
 O                 -0.90275500    2.62658000   -1.36417000
 O                 -2.99940800    3.16487400   -0.70247200
 C                 -0.38429100   -2.70091200   -0.80269200
 C                 -0.24752300   -3.12264200   -2.06406600
 H                 -1.06973300   -3.57297100   -2.60725700
 C                  0.76735800   -2.13104500    0.00587000
 C                  2.09974700   -1.98648100   -0.70628300
 C                  2.31689200   -1.12682000   -1.79020500
 C                  3.15885200   -2.79317300   -0.27123200
 C                  3.56398300   -1.07079300   -2.41011900
 H                  1.51153900   -0.50890400   -2.15989000
 C                  4.40378800   -2.74400000   -0.89587300
 H                  3.00935700   -3.46816700    0.56577700
 C                  4.61159500   -1.87740600   -1.96682000
 H                  3.71400300   -0.39589200   -3.24697400
 H                  5.20903300   -3.37967800   -0.54172600
 H                  5.58048800   -1.83187900   -2.45393200
 H                  0.68763900   -3.03561600   -2.60119700
 C                 -1.97069700    3.38349700   -1.32982500
 C                 -1.79515800    4.64078400   -2.16491600
 H                 -1.24533000    5.38164600   -1.57599900
 H                 -1.22483500    4.44368800   -3.07352300
 H                 -2.77141900    5.05466000   -2.41818800
 H                  0.94298400   -2.84557600    0.81723200
 Co                -0.57607300    1.00196400   -0.45408900
 O                 -3.01085900    1.11532700    1.64470900
 O                 -0.90476400    1.82232600    1.23438200
 C                 -2.01196700    1.77224100    1.92737700
 C                 -1.95454700    2.63627200    3.17344000
 H                 -1.03898900    2.44083200    3.73579900
 H                 -1.94767800    3.69191700    2.88637100
 H                 -2.82294500    2.44331400    3.80353900
 O                 -0.46763700    0.23747300   -2.28919400
 O                 -2.29309700    0.26078400   -1.14693500
 C                 -1.71921900   -0.00765000   -2.25076600
 C                 -2.46373500   -0.53108700   -3.42752200
 H                 -2.96775400    0.30658200   -3.92059200
 H                 -1.78273200   -0.99731300   -4.13883800
 H                 -3.22850500   -1.23992000   -3.10734200
 
46
2a'   SCF Done:  E(RM06) =  -1147.7049574
 C                 -4.89161800   -1.23218200    0.79555200
 C                 -4.27522400   -0.45541600   -0.17913700
 C                 -2.89526700   -0.55662600   -0.40307100
 C                 -2.14453300   -1.44817200    0.38411300
 C                 -2.77374400   -2.23707300    1.35193900
 C                 -4.14271900   -2.12850600    1.56225400
 H                 -5.95932800   -1.13482100    0.96379700
 H                 -4.86457600    0.24741500   -0.75750300
 H                 -2.17748100   -2.93096700    1.93272700
 H                 -4.62552300   -2.73399700    2.32194000
 C                 -0.67637100   -1.61580900    0.17510400
 O                 -0.07179200   -2.58239200    0.64952400
 N                 -0.04076700   -0.66959900   -0.57599900
 C                  1.36262000   -0.82958400   -0.84832500
 C                  2.34360000   -0.60652000    0.16696600
 C                  1.75598100   -1.18864600   -2.11845600
 C                  3.72281200   -0.77489300   -0.17561100
 C                  3.12047800   -1.33982600   -2.44893900
 H                  1.00010700   -1.36424800   -2.87660200
 C                  2.88030700   -0.05966900    2.33502300
 C                  4.68358700   -0.56243500    0.84491800
 C                  4.08768200   -1.13974000   -1.49570000
 H                  3.39317700   -1.62370700   -3.45966800
 C                  4.26649000   -0.20687200    2.10162900
 H                  2.53107100    0.22807700    3.32425700
 H                  5.73762100   -0.68477700    0.61513000
 H                  5.13958000   -1.25892700   -1.73633700
 H                  4.97071200   -0.03678200    2.90815200
 N                  1.95073700   -0.24850300    1.42100200
 C                 -2.18991500    0.20608400   -1.44896900
 C                 -2.76727800    0.61975700   -2.58155200
 H                 -3.81369400    0.43064200   -2.79573200
 C                 -0.72173800    0.50395000   -1.18294100
 H                 -2.20651300    1.16056000   -3.33720800
 H                 -0.24409600    0.65807000   -2.14928900
 C                 -0.53680700    1.79988700   -0.38697400
 C                 -0.10815000    2.94409000   -1.06798400
 C                 -0.82413600    1.90130100    0.97957200
 C                  0.02656000    4.16425300   -0.40548800
 H                  0.12489500    2.88149900   -2.12702700
 C                 -0.69211500    3.11954500    1.64261300
 H                 -1.14291600    1.02938000    1.53864700
 C                 -0.26753800    4.25593200    0.95328800
 H                  0.36561500    5.03913000   -0.95149400
 H                 -0.91900700    3.17948000    2.70256500
 H                 -0.16288400    5.20284300    1.47349500
 
54
TS4-1x   SCF Done:  E(RM06) =  -1521.987992
 C                 -4.76654300   -2.08640000   -0.31049000
 C                 -3.65276100   -1.77909500   -1.08580200
 C                 -2.42345900   -1.48206300   -0.48701200
 C                 -2.34532500   -1.44318600    0.92744100
 C                 -3.47334800   -1.76060400    1.69595200
 C                 -4.67540800   -2.09294700    1.08464700
 H                 -5.70732400   -2.33150900   -0.79369600
 H                 -3.72236200   -1.79421900   -2.16895000
 H                 -3.40228200   -1.72082100    2.77698700
 H                 -5.54195800   -2.34165700    1.68827000
 C                 -1.13397700   -0.93200600    1.64562300
 O                 -1.10696500   -0.83646800    2.86766700
 N                 -0.06678900   -0.48773700    0.83198300
 C                  1.18149100   -0.21159900    1.42365500
 C                  1.85014800    0.92865200    0.89740400
 C                  1.83306900   -1.00120400    2.35873600
 C                  3.17538700    1.24670000    1.30568300
 C                  3.13504300   -0.67027900    2.78372900
 H                  1.34370100   -1.87928000    2.76112500
 C                  1.79581900    2.72212100   -0.58942100
 C                  3.79729200    2.36279100    0.69156500
 C                  3.80163500    0.42286800    2.27285500
 H                  3.62018700   -1.30079400    3.52173000
 C                  3.11356300    3.08451000   -0.25807200
 H                  1.22367500    3.29371400   -1.31037000
 H                  4.81135700    2.62925700    0.97137600
 H                  4.81084800    0.65869600    2.59368000
 H                  3.56495100    3.93651100   -0.75245500
 N                  1.17714700    1.68958500   -0.02772900
 Co                -0.69767000    1.28202800   -0.17441400
 O                 -1.34949300    2.96474100   -0.96506900
 O                 -2.73451700    1.59483000   -0.00370800
 C                 -1.20110100   -1.17259100   -1.26218300
 C                 -1.13809800    0.01589100   -1.98643300
 H                 -2.06853800    0.46702700   -2.31769000
 C                 -0.03068800   -1.73647100   -0.63375500
 C                  1.33605600   -1.84899500   -1.19555300
 C                  2.01014400   -0.86805000   -1.94506900
 C                  1.99977500   -3.07050100   -0.96867700
 C                  3.27709100   -1.11607300   -2.46651000
 H                  1.56908800    0.10249800   -2.11234800
 C                  3.26264500   -3.31985900   -1.49564400
 H                  1.50813200   -3.84025300   -0.38231500
 C                  3.90660300   -2.34138300   -2.25121700
 H                  3.77651800   -0.34237200   -3.04075300
 H                  3.74382800   -4.27524800   -1.31279600
 H                  4.89334900   -2.52874700   -2.66245100
 H                 -0.28817400    0.24796000   -2.61644700
 C                 -2.54478100    2.69985300   -0.59497100
 C                 -3.66509800    3.64882300   -0.88538700
 H                 -3.31282300    4.68077000   -0.85345800
 H                 -4.04385900    3.45320500   -1.89402800
 H                 -4.48317600    3.50688400   -0.17882500
 H                 -0.25381700   -2.62755800   -0.05486100
 
54
TS4-2x   SCF Done:  E(RM06) =  -1521.9907968
 C                  4.27240700   -2.30738200   -0.01017500
 C                  3.30662800   -1.88118700   -0.91728400
 C                  2.25622800   -1.05009000   -0.51096200
 C                  2.15677200   -0.69995200    0.85896900
 C                  3.14200500   -1.12624100    1.75911500
 C                  4.20219500   -1.91492600    1.32936500
 H                  5.09006000   -2.93586900   -0.34952400
 H                  3.37945900   -2.16512700   -1.96248300
 H                  3.05683200   -0.84642200    2.80291300
 H                  4.96302000   -2.23394900    2.03393300
 C                  0.97212700    0.02535400    1.42329700
 O                  0.88099400    0.25079000    2.62606500
 N                 -0.05881400    0.34467100    0.52028800
 C                 -1.09448600    1.22156300    0.89631600
 C                 -2.34939900    0.93742800    0.28171600
 C                 -0.97615900    2.36327900    1.67448800
 C                 -3.44841400    1.82801700    0.42143000
 C                 -2.07978100    3.22455100    1.84637300
 H                 -0.03392000    2.60150800    2.14921200
 C                 -3.57260700   -0.47552700   -1.11178500
 C                 -4.64019700    1.50787700   -0.27680600
 C                 -3.28795600    2.97992600    1.23090000
 H                 -1.95994700    4.10663500    2.46688100
 C                 -4.69320200    0.37246100   -1.04965000
 H                 -3.59900300   -1.39771700   -1.68039000
 H                 -5.49754200    2.16820100   -0.19676600
 H                 -4.12335000    3.66149600    1.35205700
 H                 -5.58689800    0.10648600   -1.60147800
 N                 -2.44521700   -0.21318900   -0.46280000
 Co                -0.99954500   -1.45729000   -0.14732300
 O                 -1.87873300   -3.16949800   -0.59775000
 O                 -0.02274400   -3.12724000    0.52691000
 C                  1.22219300   -0.54484000   -1.43672400
 C                  0.23837100   -1.42517200   -1.92382100
 H                  0.49067300   -2.47387900   -2.05778400
 C                  0.74610000    0.78577000   -1.17227000
 H                 -0.49602600   -1.04842100   -2.63302700
 C                 -0.96800300   -3.81151100    0.02871300
 C                 -1.03953000   -5.29652600    0.19442100
 H                 -1.56653900   -5.75521100   -0.64297300
 H                 -0.03888100   -5.71957500    0.28917800
 H                 -1.59351500   -5.52465600    1.11106500
 H                 -0.19069500    1.00662200   -1.67376100
 C                  1.56029800    2.01440700   -1.01225300
 C                  2.96062100    2.03101900   -0.87957900
 C                  0.88687300    3.24886800   -1.06251200
 C                  3.64989400    3.23524100   -0.77970000
 H                  3.52145300    1.10592300   -0.87620300
 C                  1.57741700    4.45288500   -0.95594100
 H                 -0.18864200    3.26121800   -1.20210500
 C                  2.96318400    4.45034400   -0.80861900
 H                  4.73124000    3.22515400   -0.68691700
 H                  1.03375200    5.39123300   -0.99873700
 H                  3.50680100    5.38655500   -0.73173000
 
54
TS4-3x   SCF Done:  E(RM06) =  -1521.9887523
 C                  4.69749300   -1.92684000    0.17031400
 C                  3.73925300   -1.60020100    1.12538500
 C                  2.37988300   -1.56519500    0.78998500
 C                  1.99792800   -1.88671900   -0.52528300
 C                  2.96464900   -2.23816600   -1.47305200
 C                  4.31208400   -2.24161600   -1.13437400
 H                  5.74764800   -1.93398800    0.44368700
 H                  4.04366100   -1.35081600    2.13601000
 H                  2.64829100   -2.51011200   -2.47386700
 H                  5.05899700   -2.49427200   -1.87938500
 C                  0.56004900   -2.03666000   -0.87722100
 O                  0.19657800   -2.89218300   -1.68110700
 N                 -0.34251100   -1.18820700   -0.23440000
 C                 -1.67932500   -1.62475700   -0.05720500
 C                 -2.65483600   -0.60643000   -0.17722800
 C                 -2.07966700   -2.89681200    0.30545800
 C                 -4.02784100   -0.86557200    0.06235700
 C                 -3.44769600   -3.16742200    0.53182900
 H                 -1.35100000   -3.69124300    0.41215300
 C                 -3.05393100    1.62269600   -0.67198300
 C                 -4.92474800    0.22122700   -0.08977600
 C                 -4.40656300   -2.18403400    0.41965600
 H                 -3.73960700   -4.17557700    0.80647100
 C                 -4.43555600    1.45378800   -0.45587500
 H                 -2.64682300    2.58678000   -0.95306300
 H                 -5.98549700    0.07041900    0.08189300
 H                 -5.45333300   -2.40573400    0.59929600
 H                 -5.09379300    2.30513400   -0.58155100
 N                 -2.18705300    0.62744400   -0.53922300
 Co                -0.28955500    0.66321500   -0.88104600
 O                 -0.07158100    2.51121700   -1.66785600
 O                  1.54380300    1.05431200   -1.69312400
 C                  1.33403500   -1.26638000    1.79927800
 C                  1.32642500   -1.84149700    3.00795800
 H                  2.09930900   -2.54255300    3.30592800
 H                  0.54924200   -1.62499100    3.73421300
 C                  1.12394700    2.21685800   -1.99298000
 C                  1.99694300    3.19033900   -2.72524600
 H                  1.62141100    4.20806200   -2.61778500
 H                  3.02380800    3.12890000   -2.36062800
 H                  2.00554800    2.93347500   -3.78960000
 C                  0.25692400   -0.29830700    1.44112800
 C                  0.56170100    1.15099000    1.53333300
 C                  1.86431600    1.67969500    1.39086500
 C                 -0.45555000    2.02569000    1.98585900
 C                  2.11149400    3.02913900    1.61115200
 H                  2.67948400    1.03934700    1.08034800
 C                 -0.19738000    3.36966900    2.21103600
 H                 -1.45371000    1.63427100    2.15226800
 C                  1.08586300    3.88842100    2.01123400
 H                  3.11905400    3.41228700    1.47997900
 H                 -0.99898500    4.01767200    2.55257200
 H                  1.28665800    4.94039100    2.18573000
 H                 -0.68518400   -0.52710800    1.92600400
 
54
TS4-4x   SCF Done:  E(RM06) =  -1521.9945696
 C                 -5.05052200   -1.52235500   -0.06636600
 C                 -3.88001600   -1.96576200   -0.67452000
 C                 -2.62488200   -1.63878100   -0.14437400
 C                 -2.56815500   -0.85562100    1.02181300
 C                 -3.74950600   -0.44042800    1.64554100
 C                 -4.98680800   -0.75730900    1.09906800
 H                 -6.01204700   -1.77416600   -0.50203700
 H                 -3.93396800   -2.56278300   -1.57850000
 H                 -3.68574900    0.14167000    2.55819000
 H                 -5.89676300   -0.41047300    1.57743100
 C                 -1.26917800   -0.55454700    1.69070800
 O                 -1.18189500   -0.59850700    2.91936900
 N                 -0.20435500   -0.22914300    0.85749900
 C                  1.10630200   -0.33046100    1.38009000
 C                  1.98874200    0.70337100    0.98140600
 C                  1.59737000   -1.35571200    2.16897300
 C                  3.35475200    0.69918800    1.36166400
 C                  2.95303300   -1.36165700    2.56339600
 H                  0.94564900   -2.15918800    2.48851600
 C                  2.21245400    2.71163600   -0.15871500
 C                  4.15507600    1.78143300    0.91721200
 C                  3.82172900   -0.36723400    2.16991100
 H                  3.31130900   -2.17562800    3.18486400
 C                  3.58210200    2.77763100    0.16146400
 H                  1.73886700    3.49054200   -0.74455500
 H                  5.20695900    1.81537100    1.18146000
 H                  4.86234300   -0.38426900    2.47646800
 H                  4.16307300    3.62128500   -0.19196200
 N                  1.43538000    1.70938000    0.23356000
 Co                -0.43973600    1.48897600   -0.08308300
 O                 -0.88916800    3.22317400   -1.00243100
 O                 -2.39931200    1.72229600   -0.56104600
 C                 -0.34247400   -1.17152200   -1.07666500
 C                 -1.37661700   -2.16215000   -0.76896800
 C                 -2.10975000    2.86316500   -1.04468400
 C                 -3.17332100    3.74856000   -1.61896500
 H                 -3.80433400    3.17921300   -2.30520000
 H                 -3.81508500    4.11091300   -0.80993200
 H                 -2.73754900    4.60282200   -2.13648400
 C                 -1.28908100   -3.46141300   -1.11423300
 H                 -0.43077400   -3.87038900   -1.63156100
 H                 -2.10717100   -4.14408500   -0.91191900
 C                  1.01894500   -1.48813500   -1.48204900
 C                  1.74738700   -2.58264600   -0.97472800
 C                  1.64022500   -0.65876500   -2.43897700
 C                  3.03268400   -2.85108200   -1.43437700
 H                  1.31042100   -3.21766700   -0.21491100
 C                  2.91700100   -0.93761400   -2.90530100
 H                  1.10278100    0.20549000   -2.81686600
 C                  3.61984500   -2.03613500   -2.40263400
 H                  3.58050100   -3.69689600   -1.03189000
 H                  3.37075700   -0.29659500   -3.65411500
 H                  4.62269800   -2.24960200   -2.75812100
 H                 -0.73725400   -0.27920300   -1.55431000
 
54
TS5A-x   SCF Done:  E(RM06) =  -1521.9986668
 C                 -3.76427200   -3.39313600   -0.41809600
 C                 -2.95192800   -2.56459100   -1.18453900
 C                 -1.87149100   -1.88947500   -0.60282600
 C                 -1.63154600   -2.06418600    0.77446400
 C                 -2.45904600   -2.89073300    1.54223000
 C                 -3.52042200   -3.56193400    0.94876300
 H                 -4.59114300   -3.91612800   -0.88845100
 H                 -3.15005000   -2.43902000   -2.24454800
 H                 -2.25873900   -3.00095000    2.60215400
 H                 -4.15562000   -4.21092500    1.54208500
 C                 -0.56379400   -1.27994900    1.44177100
 O                 -0.54938800   -1.08168300    2.65504100
 N                  0.40256000   -0.73650200    0.60491600
 C                  1.19799800    0.36154800    1.05761300
 C                  1.04235600    1.62361500    0.40843500
 C                  2.10609400    0.22054100    2.08254500
 C                  1.94000200    2.67944500    0.75694800
 C                  2.93616600    1.29326800    2.47198100
 H                  2.19726500   -0.73594900    2.57953000
 C                  0.00309100    2.98938300   -1.16223400
 C                  1.84899100    3.89981300    0.04768100
 C                  2.87806200    2.48941800    1.80339500
 H                  3.64236900    1.14886000    3.28205300
 C                  0.89863300    4.04561300   -0.93082800
 H                 -0.80522000    3.10435300   -1.87494500
 H                  2.53215800    4.70679700    0.29142500
 H                  3.54049900    3.30799200    2.06473300
 H                  0.80024900    4.96008800   -1.50284400
 N                  0.04668800    1.82762500   -0.51911900
 Co                -1.68546300    0.84067000   -0.70021700
 O                 -3.66087100    0.51189600   -0.65194900
 O                 -2.79154500    2.33551800    0.15527000
 C                  0.40070400   -1.02148000   -0.80560600
 C                 -0.95594500   -1.01980800   -1.39892100
 H                 -0.91443900   -1.38147700   -2.42684400
 C                  1.51820200   -1.23427000   -1.52754400
 H                  1.35757500   -1.29678000   -2.60143400
 H                 -1.40070400    0.26370000   -2.03527700
 C                 -3.82978100    1.63667200   -0.07886800
 C                 -5.19450800    2.13252700    0.28521300
 H                 -5.93828900    1.34198700    0.18937100
 H                 -5.19155200    2.52105000    1.30591300
 H                 -5.46406000    2.95917200   -0.37949800
 C                  2.91811300   -1.40104900   -1.11156500
 C                  3.94141100   -0.97621500   -1.97841000
 C                  3.29001500   -2.05696500    0.07507800
 C                  5.28223200   -1.16818100   -1.65762600
 H                  3.67699700   -0.48713800   -2.91151600
 C                  4.63133100   -2.25822300    0.39004200
 H                  2.52420000   -2.43837300    0.74020100
 C                  5.63434300   -1.80891400   -0.46930300
 H                  6.05319800   -0.82286300   -2.33948900
 H                  4.89342000   -2.77592000    1.30770100
 H                  6.67901200   -1.96666200   -0.22070200
 
54
IN9A-x   SCF Done:  E(RM06) =  -1522.0083501
 C                 -3.82098800   -3.37812300   -0.23098700
 C                 -3.07224200   -2.47825600   -0.98056400
 C                 -1.93658900   -1.86287400   -0.43349200
 C                 -1.58589900   -2.17154300    0.89559700
 C                 -2.35170800   -3.06603200    1.65187300
 C                 -3.46361000   -3.67786000    1.08857900
 H                 -4.68864600   -3.85490500   -0.67646900
 H                 -3.35864700   -2.25171200   -2.00245300
 H                 -2.06308800   -3.27808600    2.67540300
 H                 -4.05056500   -4.38279100    1.66761900
 C                 -0.45285800   -1.45765600    1.52874200
 O                 -0.33692500   -1.35527600    2.74879700
 N                  0.45424700   -0.86237500    0.65873900
 C                  1.30033500    0.17664300    1.15014000
 C                  1.11693200    1.50714800    0.66585400
 C                  2.27214300   -0.09392900    2.08827000
 C                  2.04509800    2.50633100    1.10398600
 C                  3.13645500    0.91332700    2.56163800
 H                  2.37847700   -1.10637900    2.45378400
 C                  0.02725700    3.08701700   -0.65078200
 C                  1.93469000    3.81362500    0.57896500
 C                  3.04175100    2.18510400    2.05975200
 H                  3.89013700    0.66427700    3.30024100
 C                  0.93767200    4.09945900   -0.31633000
 H                 -0.80170600    3.30904100   -1.30995100
 H                  2.64166900    4.57284100    0.89669300
 H                  3.71961900    2.96732700    2.38455000
 H                  0.81760900    5.08419300   -0.75079800
 N                  0.08322000    1.84047800   -0.18570400
 Co                -1.68261900    0.91416200   -0.66299700
 O                 -3.59545100    0.62443100   -0.91490300
 O                 -2.98609000    2.55372400   -0.10113900
 C                  0.31767000   -0.99905800   -0.76934200
 C                 -1.08477000   -0.92225300   -1.20359500
 H                 -1.20396300   -1.04858300   -2.27757300
 C                  1.36020600   -1.10463300   -1.61982100
 H                  1.08182800   -1.05430200   -2.67013600
 H                 -1.51368400    1.25219600   -2.06180500
 C                 -3.91837000    1.77475500   -0.44737300
 C                 -5.36185400    2.14565600   -0.30047200
 H                 -5.99156200    1.53215900   -0.94490800
 H                 -5.66618100    1.98336200    0.73852200
 H                 -5.50598900    3.20302700   -0.52833600
 C                  2.80061600   -1.26250200   -1.38282400
 C                  3.70441100   -0.72492800   -2.31866200
 C                  3.32892600   -2.00487100   -0.31178700
 C                  5.07838300   -0.89091800   -2.17195400
 H                  3.31837900   -0.16760300   -3.16726900
 C                  4.70334900   -2.17819900   -0.17059500
 H                  2.65745000   -2.47405100    0.39740500
 C                  5.58602900   -1.61682400   -1.09377300
 H                  5.75390500   -0.45813600   -2.90349200
 H                  5.08614200   -2.76202100    0.66094400
 H                  6.65678900   -1.75360700   -0.98059800
 
54
TS6A-x   SCF Done:  E(RM06) =  -1521.9883092
 C                  1.79905900    5.07863900   -0.79989100
 C                  0.74656900    4.21489400   -0.56330000
 C                  0.98987000    2.89026400   -0.13000600
 C                  2.32819900    2.47649800    0.05389500
 C                  3.38657500    3.36253500   -0.19851600
 C                  3.12865100    4.65652500   -0.61880500
 H                  1.59758200    6.09330900   -1.12891800
 H                 -0.27777100    4.54443700   -0.70596000
 H                  4.40505400    3.01817900   -0.06102300
 H                  3.94760500    5.34153000   -0.80986800
 C                  2.61927500    1.09910100    0.45216900
 O                  3.76710500    0.65117500    0.50896100
 N                  1.52020700    0.28407500    0.76597500
 C                  1.81646700   -1.09754900    1.00909200
 C                  1.45368400   -2.07966300    0.04451500
 C                  2.56053100   -1.44977400    2.11233300
 C                  1.99122700   -3.39560500    0.19531700
 C                  3.02022500   -2.76870700    2.29426300
 H                  2.81949800   -0.68497900    2.83459600
 C                  0.42883200   -2.70225500   -1.94957900
 C                  1.74607300   -4.34464700   -0.82398600
 C                  2.76494200   -3.71831500    1.33772400
 H                  3.60304800   -3.01347500    3.17500200
 C                  1.00120300   -3.98278300   -1.91571300
 H                 -0.22600100   -2.42764300   -2.76403600
 H                  2.15896700   -5.34349200   -0.72938800
 H                  3.15101900   -4.72738800    1.43461500
 H                  0.80657500   -4.66768500   -2.73160500
 N                  0.60434700   -1.78692400   -1.00077100
 Co                -0.73965300   -0.29769100   -1.08794200
 O                 -1.82312200   -0.97577900   -2.58083600
 O                 -2.43708400    0.72714900   -1.41548900
 C                  0.16270500    0.70463400    0.67496100
 C                 -0.06714300    1.97535200    0.13749500
 H                 -1.08343900    2.31204600    0.00923700
 C                 -0.85880900   -0.22875700    1.06778000
 C                 -2.69775100   -0.06449100   -2.37142500
 C                 -3.91324900    0.06479900   -3.22302100
 H                 -4.24041600   -0.91481300   -3.57364100
 H                 -4.71481000    0.55786400   -2.67284400
 H                 -3.66877900    0.67468000   -4.09898400
 H                  0.01283200    0.48422100   -2.10049100
 C                 -2.19182000    0.08040500    1.60730000
 C                 -3.06274300   -1.00765200    1.84172200
 C                 -2.65586200    1.35806500    1.97596700
 C                 -4.32125900   -0.83056300    2.40172500
 H                 -2.73390700   -2.00801800    1.57388200
 C                 -3.91900300    1.53366100    2.53986200
 H                 -2.02020400    2.22639600    1.85634700
 C                 -4.76525600    0.44721600    2.75286200
 H                 -4.96002100   -1.69345500    2.56615300
 H                 -4.23839800    2.53327300    2.82027600
 H                 -5.74920000    0.58998000    3.18802800
 H                 -0.49282000   -1.18869500    1.40712700
 
54
IN10A-x   SCF Done:  E(RM06) =  -1522.0245489
 C                  2.55379300    4.69859900    0.48126400
 C                  2.65126000    3.34504800    0.22148800
 C                  1.49834200    2.59249600   -0.09995300
 C                  0.25052700    3.25428500   -0.14697200
 C                  0.16690800    4.63063300    0.12559900
 C                  1.30728500    5.34962900    0.43391200
 H                  3.44679700    5.26591300    0.72402500
 H                  3.61408800    2.84557100    0.25985600
 H                 -0.80108700    5.11654300    0.08794400
 H                  1.24249800    6.41265000    0.63992700
 C                 -0.96827900    2.51087700   -0.45929400
 O                 -2.09023900    3.02472400   -0.44952200
 N                 -0.80669000    1.15153300   -0.78040900
 C                 -2.02330200    0.43241200   -1.05750300
 C                 -2.55646600   -0.48233700   -0.10566500
 C                 -2.74387200    0.75174500   -2.18596800
 C                 -3.90143300   -0.93126000   -0.28432200
 C                 -4.03385200    0.22729200   -2.40400900
 H                 -2.32037200    1.45034800   -2.89806900
 C                 -2.40818700   -1.64448100    1.90482200
 C                 -4.48737800   -1.71473000    0.73732400
 C                 -4.61715400   -0.57163200   -1.45325900
 H                 -4.57246500    0.49626500   -3.30560400
 C                 -3.75676100   -2.02779000    1.85524400
 H                 -1.77953600   -1.96525000    2.72627800
 H                 -5.51276500   -2.05096900    0.62445100
 H                 -5.63189800   -0.93550200   -1.57439100
 H                 -4.17408200   -2.60509400    2.67081900
 N                 -1.80838000   -0.93169800    0.95575200
 Co                 0.17913400   -1.09987600    1.05712300
 O                  2.04764200   -1.32094900    1.64470500
 O                  0.51056900   -0.98774400    3.15045400
 C                  0.43540100    0.48433800   -0.73565700
 C                  1.55091600    1.19429000   -0.37389600
 H                  2.50060800    0.68108200   -0.31751500
 C                  0.42677000   -0.97560900   -0.90672800
 C                  1.73416600   -1.16143700    2.87567600
 C                  2.80010500   -1.17776000    3.92737800
 H                  3.36194200   -2.11347400    3.86857600
 H                  3.50515000   -0.36207500    3.74549800
 H                  2.36906600   -1.06972400    4.92193500
 H                 -0.00386300   -2.53128700    0.91694700
 C                  1.61943400   -1.65790500   -1.52441100
 C                  1.90270300   -3.00134100   -1.23033100
 C                  2.41787700   -1.02631500   -2.49213200
 C                  2.94082000   -3.68019000   -1.86453500
 H                  1.30182700   -3.51745700   -0.48992700
 C                  3.46071700   -1.70153600   -3.12568400
 H                  2.21640300    0.00323800   -2.76704500
 C                  3.73123700   -3.03238400   -2.81361200
 H                  3.13531100   -4.71798000   -1.61066900
 H                  4.05828300   -1.18411000   -3.87036700
 H                  4.54440000   -3.55834400   -3.30399900
 H                 -0.48467000   -1.34041000   -1.37614200
 
54
TS7A-x   SCF Done:  E(RM06) =  -1522.0182765
 C                 -3.49385800   -4.01283500    0.54492200
 C                 -3.31318000   -2.67522700    0.25417200
 C                 -2.02385600   -2.17015600   -0.04247200
 C                 -0.93158200   -3.07027900   -0.03145700
 C                 -1.13337000   -4.42959800    0.26823700
 C                 -2.40121100   -4.90146800    0.55266500
 H                 -4.48894400   -4.38400400    0.76999700
 H                 -4.15910800   -1.99493300    0.25022400
 H                 -0.28019100   -5.09841900    0.26708800
 H                 -2.55557800   -5.95068200    0.78067100
 C                  0.41638400   -2.59675900   -0.32910900
 O                  1.41314300   -3.32547500   -0.28853500
 N                  0.53977500   -1.24129900   -0.68633100
 C                  1.86429200   -0.81224700   -1.05251900
 C                  2.62104600    0.04214100   -0.20317700
 C                  2.43887400   -1.33530800   -2.18957100
 C                  4.00637200    0.23588100   -0.49707300
 C                  3.78651300   -1.08133100   -2.51356300
 H                  1.84611500   -1.97992900   -2.82803800
 C                  2.80866100    1.36621000    1.70067400
 C                  4.78292200    0.99403800    0.41030500
 C                  4.56608800   -0.33364500   -1.66726700
 H                  4.20560300   -1.50863700   -3.41756700
 C                  4.19241400    1.52601600    1.52826100
 H                  2.30007900    1.84247200    2.52944700
 H                  5.83890600    1.14107600    0.20902100
 H                  5.61722100   -0.16586100   -1.87700800
 H                  4.75415300    2.09920900    2.25541500
 N                  2.03786600    0.67830200    0.86439100
 Co                 0.11984500    1.06330100    1.08920000
 O                 -1.65720500    1.57537700    1.87393000
 O                  0.05309000    1.08699100    3.12132700
 C                 -0.53784700   -0.32850000   -0.65111100
 C                 -1.79087900   -0.79934000   -0.34113100
 H                 -2.61894400   -0.10394500   -0.32501700
 C                 -0.24729600    1.09627700   -0.92932500
 C                 -1.17379200    1.42222400    3.04162500
 C                 -2.01679000    1.59322700    4.26591000
 H                 -2.89245600    2.20665200    4.05322300
 H                 -2.35610500    0.60858600    4.60399100
 H                 -1.43074600    2.03796200    5.07181600
 H                  0.26620100    2.15985600    0.11317200
 C                 -1.37182500    1.89983000   -1.55172200
 C                 -1.87967400    3.07258300   -0.98467800
 C                 -1.87874600    1.49330400   -2.79632800
 C                 -2.86813000    3.81440200   -1.63492200
 H                 -1.50817200    3.40802200   -0.02357000
 C                 -2.86231600    2.23185800   -3.44832300
 H                 -1.49526500    0.58936800   -3.25996500
 C                 -3.36368400    3.39800500   -2.86767200
 H                 -3.24877500    4.71961500   -1.17174700
 H                 -3.23585400    1.89846100   -4.41177700
 H                 -4.13260000    3.97445700   -3.37250000
 H                  0.64974100    1.20156800   -1.53755400
 
54
IN11A-x   SCF Done:  E(RM06) =  -1522.0326655
 C                  3.53810700    3.83876700    0.27672600
 C                  3.32041500    2.48438400    0.12604900
 C                  2.02870000    1.99070800   -0.18679600
 C                  0.97442600    2.92450600   -0.34421600
 C                  1.21548000    4.30133300   -0.18704100
 C                  2.48281200    4.75967700    0.12045200
 H                  4.53316100    4.19912100    0.51928300
 H                  4.13740900    1.78007500    0.24889000
 H                  0.39172600    4.99457800   -0.31407000
 H                  2.66631000    5.82205900    0.24043500
 C                 -0.37318600    2.46776100   -0.66697200
 O                 -1.33720200    3.23339900   -0.78341700
 N                 -0.53879800    1.08414600   -0.85041000
 C                 -1.86831400    0.64763200   -1.17819700
 C                 -2.65122400   -0.07748000   -0.23712600
 C                 -2.41527100    1.02141400   -2.38604300
 C                 -4.02717000   -0.31931000   -0.53885300
 C                 -3.75702100    0.72944700   -2.70247100
 H                 -1.80395700    1.57128600   -3.09203200
 C                 -2.88814100   -1.10740600    1.83568200
 C                 -4.82428700   -0.95569300    0.44207800
 C                 -4.55626500    0.08994200   -1.78779700
 H                 -4.15475900    1.03649500   -3.66328600
 C                 -4.26231400   -1.31816800    1.64028300
 H                 -2.40593200   -1.43493800    2.74852000
 H                 -5.87279200   -1.14147900    0.23398400
 H                 -5.60079300   -0.11029800   -2.00228500
 H                 -4.84202900   -1.79113500    2.42347100
 N                 -2.09504500   -0.53946600    0.93055300
 Co                -0.19030900   -0.84055200    1.26272800
 O                  1.56428300   -1.32209400    2.18460800
 O                 -0.13680400   -0.44799300    3.21498700
 C                  0.49053500    0.14114600   -0.60265900
 C                  1.75949300    0.60596000   -0.34174700
 H                  2.56098600   -0.10874300   -0.21708800
 C                  0.21104500   -1.31326600   -0.96137700
 C                  1.06558400   -0.87521000    3.26426000
 C                  1.85554800   -0.81277900    4.53394300
 H                  2.64889900   -1.56083800    4.53076700
 H                  2.31600900    0.17690600    4.62041500
 H                  1.20490700   -0.95692500    5.39768300
 H                 -0.23560000   -1.94696600   -0.12449200
 C                  1.40273600   -2.09665500   -1.47177400
 C                  1.99903500   -3.10316400   -0.70866300
 C                  1.90325700   -1.83327500   -2.75328100
 C                  3.07923900   -3.83065000   -1.21178600
 H                  1.61860000   -3.32102400    0.28381300
 C                  2.97958000   -2.55870800   -3.25687300
 H                  1.44570500   -1.05693000   -3.35954500
 C                  3.57335000   -3.56000400   -2.48575300
 H                  3.53130200   -4.60942900   -0.60554900
 H                  3.35407300   -2.34492300   -4.25311700
 H                  4.41287800   -4.12515400   -2.87808300
 H                 -0.58997200   -1.34153700   -1.70207300
 
68
IN10A-y   SCF Done:  E(RM06) =  -1978.9035441
 C                  0.47680000    5.19227500   -1.53161700
 C                  1.26969500    4.23178100   -0.93870000
 C                  0.99903100    2.84851800   -1.12840800
 C                 -0.12573700    2.49381000   -1.91873900
 C                 -0.91396000    3.48448400   -2.52147400
 C                 -0.62004600    4.82587300   -2.33785100
 H                  0.70268500    6.24352500   -1.37954400
 H                  2.11880100    4.52214800   -0.32730500
 H                 -1.75957400    3.18345200   -3.12937400
 H                 -1.23245500    5.58986500   -2.80464000
 C                 -0.48315900    1.08764700   -2.07909700
 O                 -1.45724900    0.71199400   -2.74504500
 N                  0.34221500    0.14369600   -1.46106100
 C                  0.07839500   -1.21838100   -1.85761200
 C                 -0.99280100   -2.01786700   -1.34715700
 C                  0.87981800   -1.70128000   -2.87369600
 C                 -1.21618200   -3.28165800   -2.00152000
 C                  0.70103600   -2.97365900   -3.44174100
 H                  1.66226600   -1.05539400   -3.25488400
 C                 -2.89806500   -2.40555600   -0.04208300
 C                 -2.34375200   -4.05752600   -1.65101200
 C                 -0.34655900   -3.74597100   -3.01841900
 H                  1.36490900   -3.31128300   -4.22952400
 C                 -3.21269000   -3.60109100   -0.69791300
 H                 -3.53128400   -2.06177100    0.76395900
 H                 -2.50837600   -5.00223500   -2.15865600
 H                 -0.54793100   -4.71374300   -3.46513800
 H                 -4.10424000   -4.14581200   -0.41358400
 N                 -1.83861600   -1.64687400   -0.31387400
 Co                -1.59384500   -0.41730900    1.28130800
 O                 -3.69746700    0.27823000    1.06572500
 O                 -1.92274700    1.25684900    0.27506600
 C                  1.57037000    0.47541300   -0.80131700
 C                  1.81147800    1.83313500   -0.58068000
 H                  2.65053900    2.11704800    0.03740900
 C                  2.42033200   -0.57112400   -0.40281000
 H                  1.99676600   -1.56482200   -0.39442600
 H                 -0.99455300    2.20915600    1.37913500
 C                 -3.20723200    1.22249400    0.40147000
 C                 -4.03826200    2.27015500   -0.26605900
 H                 -3.60795000    3.25949800   -0.10023300
 H                 -4.03126500    2.08247200   -1.34403800
 H                 -5.06574000    2.24007700    0.09428300
 C                 -0.10547700   -1.98848400    2.32514900
 O                 -1.37999100   -2.02263800    2.40132400
 O                  0.38893400   -1.07430200    1.59922300
 C                  0.74113400   -2.95548700    3.08478600
 H                  1.63399500   -3.21456500    2.51469400
 H                  1.06303500   -2.47944300    4.01662700
 H                  0.17509500   -3.85375900    3.33209200
 C                 -0.86693400    1.70686100    3.20773200
 O                 -0.62828400    2.55562700    2.23237200
 O                 -1.37810300    0.59341600    3.02523500
 C                 -0.47301200    2.18704200    4.56268200
 H                 -1.01711500    3.10492100    4.79889500
 H                 -0.68116500    1.42639800    5.31161900
 H                  0.59308900    2.42877300    4.56246400
 C                  3.79918400   -0.51452200    0.01372900
 C                  4.33840500   -1.65120000    0.67631200
 C                  4.70171000    0.55265600   -0.23742100
 C                  5.66005400   -1.70091500    1.09322200
 H                  3.68723400   -2.49949800    0.86649600
 C                  6.02641600    0.49390600    0.18057500
 H                  4.37765400    1.41575300   -0.80440800
 C                  6.51949800   -0.62272700    0.85859100
 H                  6.02632800   -2.58602000    1.60532100
 H                  6.68665600    1.32830600   -0.03835800
 H                  7.55353000   -0.65846600    1.18563200
 
68
TS6A-y   SCF Done:  E(RM06) =  -1978.9071866
 C                  3.32098800    4.75597800    0.43128000
 C                  3.49381400    3.39235200    0.33432500
 C                  2.45728700    2.55697200   -0.17111500
 C                  1.24128100    3.18059700   -0.55964500
 C                  1.08758500    4.57642400   -0.45912900
 C                  2.11122900    5.36483800    0.03017100
 H                  4.12673800    5.37195100    0.82032100
 H                  4.42928600    2.93656000    0.64586200
 H                  0.14940500    5.02168500   -0.77178400
 H                  1.98876300    6.43989500    0.10864800
 C                  0.15101200    2.37170500   -1.07867100
 O                 -0.92772700    2.85133500   -1.46142000
 N                  0.37643700    0.99060900   -1.18656100
 C                 -0.60093600    0.30230100   -1.99266000
 C                 -1.96201000    0.12906600   -1.59818900
 C                 -0.22315200   -0.01288900   -3.28309600
 C                 -2.91353000   -0.16936500   -2.62906200
 C                 -1.14288500   -0.46262400   -4.24722400
 H                  0.81171400    0.14275900   -3.56631100
 C                 -3.72584800    0.38656700   -0.07448900
 C                 -4.29416500   -0.07638800   -2.33293700
 C                 -2.47810300   -0.49390600   -3.93667300
 H                 -0.79752500   -0.70673100   -5.24544000
 C                 -4.70136400    0.28080000   -1.07457600
 H                 -4.02213200    0.51522700    0.95790200
 H                 -5.01355300   -0.27421400   -3.12061600
 H                 -3.22349200   -0.73852700   -4.68581500
 H                 -5.74517500    0.40298400   -0.81474000
 N                 -2.42087700    0.27552000   -0.29944900
 Co                -1.46003500   -0.39432600    1.32152100
 O                  1.51203600   -1.52430000    1.98675900
 O                 -0.55301900   -1.13139600    2.85611300
 C                  1.56426000    0.34319800   -0.74860800
 C                  2.58440200    1.15480900   -0.26535700
 H                  3.46896600    0.68552000    0.14248800
 C                  1.56550100   -1.08164000   -0.72734000
 H                  0.64074700   -1.54980900   -1.03258200
 H                  1.30030400   -1.26790300    0.96983500
 C                  0.63845300   -1.51017400    2.93564100
 C                  1.14880700   -1.99921500    4.25651800
 H                  1.99065200   -1.37562000    4.56772700
 H                  0.36644400   -1.97014300    5.01194600
 H                  1.52111300   -3.02020400    4.14261500
 O                 -2.79933100   -1.78772600    1.52771100
 O                 -1.04606300   -2.14035800    0.34530100
 O                 -2.14838000    1.03479700    2.42201800
 O                 -0.23014400    1.19928700    1.48416600
 C                 -2.12913900   -2.60771000    0.80917000
 C                 -2.61549600   -3.98474700    0.53079100
 H                 -3.33547300   -3.94275700   -0.29272800
 H                 -1.78938400   -4.63337500    0.24097900
 H                 -3.12774400   -4.38635900    1.40625200
 C                 -1.09794300    1.74330900    2.22754000
 C                 -0.94612000    3.10096500    2.81083300
 H                 -1.52966300    3.18607400    3.72789000
 H                  0.10464700    3.31796300    3.00250200
 H                 -1.32381800    3.83280600    2.09003600
 C                  2.72156600   -1.96771900   -0.87419500
 C                  2.50679200   -3.36178700   -0.72122600
 C                  4.04355700   -1.57117200   -1.18102100
 C                  3.53351200   -4.28643600   -0.85697700
 H                  1.50360800   -3.70999000   -0.48849800
 C                  5.07194300   -2.50298800   -1.31619600
 H                  4.26987800   -0.52589200   -1.35195300
 C                  4.83506000   -3.86708100   -1.15131600
 H                  3.31894900   -5.34440600   -0.73163900
 H                  6.07102400   -2.15355200   -1.56322600
 H                  5.64059900   -4.58740700   -1.25324700
 
76
IN10A-z   SCF Done:  E(RM06) =  -2208.0128489
 C                 -2.81246600   -0.49885900    4.63903800
 C                 -2.86104000   -0.67827600    3.25884900
 C                 -1.68349800   -0.82993600    2.52394800
 C                 -0.45617900   -0.79666000    3.19182300
 C                 -0.40702200   -0.61566400    4.57996200
 C                 -1.58350800   -0.46878200    5.30332000
 H                 -3.73512500   -0.38642900    5.19954300
 H                 -3.81842600   -0.70506000    2.74765200
 H                  0.55474600   -0.59938000    5.07925200
 H                 -1.54734500   -0.33295300    6.37906000
 C                  0.81140900   -0.95820200    2.44199500
 O                  1.90736400   -0.76561800    2.96724400
 N                  0.72960800   -1.38849100    1.12151900
 C                  1.98344700   -1.84334200    0.57219200
 C                  2.91846700   -1.00847800   -0.11906400
 C                  2.30188400   -3.15877800    0.85168200
 C                  4.18021400   -1.61783800   -0.45923900
 C                  3.51062700   -3.75265300    0.45699200
 H                  1.58166700   -3.74419200    1.41177800
 C                  3.73985500    1.02362400   -0.95008500
 C                  5.20395500   -0.83631100   -1.04026900
 C                  4.44020500   -2.98290500   -0.18679000
 H                  3.70412500   -4.79367600    0.68881400
 C                  4.99889300    0.49733800   -1.25511800
 H                  3.54400400    2.06444500   -1.16253000
 H                  6.14690800   -1.31041100   -1.29091400
 H                  5.40231600   -3.38947000   -0.47907100
 H                  5.75804700    1.14586000   -1.67362900
 N                  2.72546600    0.32888200   -0.43688300
 Co                 1.06435900    1.51043900   -0.59458500
 O                  1.98861500    2.91384600    0.43576800
 O                  0.66576400    1.48858300    1.33182400
 C                 -0.51254500   -1.75374200    0.50681700
 C                 -1.69832900   -0.98764300    1.02722200
 H                 -2.62004400   -1.47887500    0.71990700
 C                 -0.56678300   -2.68297200   -0.46575200
 H                  0.34897300   -3.19852800   -0.73037400
 H                 -1.71081000    0.00874200    0.56575900
 C                  1.42966700    2.48927300    1.50282100
 C                  1.66481500    3.09744900    2.83751900
 H                  0.70887300    3.27242700    3.33556700
 H                  2.23443400    2.39202000    3.44955300
 H                  2.21930200    4.03045400    2.74547100
 C                  0.68035600    0.64844400   -2.74168200
 O                  1.43346800    1.65379300   -2.51472400
 O                  0.15880000    0.13529200   -1.70224500
 C                  0.46320400    0.10171200   -4.10645700
 H                  1.17694700   -0.71111200   -4.27499000
 H                 -0.54417200   -0.30660300   -4.19362100
 H                  0.62985700    0.87315600   -4.85831100
 C                 -0.68725700    3.74758600   -1.27639200
 O                 -1.81800100    4.27092000   -1.25312500
 O                 -0.50968400    2.57439400   -0.76359100
 C                  0.44596900    4.49233100   -1.93640300
 H                  0.21046400    5.55607700   -1.96616900
 H                  1.39373800    4.33357700   -1.42641000
 H                  0.55142600    4.13496600   -2.96418500
 C                 -1.73576400   -3.10873600   -1.25565800
 C                 -2.72029600   -2.22866900   -1.73950700
 C                 -1.84393900   -4.46869100   -1.60423600
 C                 -3.78503700   -2.69918500   -2.50715700
 H                 -2.64447800   -1.16576400   -1.54601800
 C                 -2.90872500   -4.93699500   -2.36747400
 H                 -1.08399300   -5.16483300   -1.26082300
 C                 -3.89038100   -4.05361100   -2.81962900
 H                 -4.52836100   -1.99640200   -2.87118900
 H                 -2.97098700   -5.99284400   -2.61291600
 H                 -4.72025800   -4.41557700   -3.41831400
 H                 -3.13007400    3.52913800   -0.56559300
 O                 -4.00480000    3.24595800   -0.16195300
 C                 -4.31601800    1.99828400   -0.50686500
 O                 -3.59291000    1.30086000   -1.20012000
 C                 -5.63443600    1.55259100    0.05861500
 H                 -5.56651600    1.50461300    1.14921400
 H                 -6.41518500    2.27610700   -0.18709100
 H                 -5.90065800    0.57145600   -0.33078900
   
76
TS5A-z   SCF Done:  E(RM06) =  -2207.9609474
 C                  3.32543400   -1.93882400    4.08073800
 C                  3.45747500   -1.26371700    2.88066200
 C                  2.37019500   -0.54826200    2.31847100
 C                  1.16292900   -0.52724400    3.05119200
 C                  1.03823300   -1.22223800    4.26577900
 C                  2.10687600   -1.93392000    4.78349900
 H                  4.17801700   -2.47509600    4.48790000
 H                  4.40912700   -1.27179900    2.35825700
 H                  0.09409600   -1.17849400    4.79730300
 H                  2.01156800   -2.46864300    5.72256700
 C                  0.03998800    0.28008000    2.57392100
 O                 -1.03195300    0.35387800    3.18712100
 N                  0.21909700    1.03374400    1.40906200
 C                 -0.78530300    2.06499400    1.25778400
 C                 -2.11071800    1.87453600    0.74867500
 C                 -0.43148300    3.28762700    1.79876700
 C                 -3.01890700    2.98616600    0.89719200
 C                 -1.30107900    4.38660500    1.85630800
 H                  0.56702700    3.38403700    2.20816900
 C                 -3.91314700    0.60359300   -0.07868000
 C                 -4.38383500    2.83073800    0.56780400
 C                 -2.58741100    4.22919800    1.41932100
 H                 -0.96029400    5.32496900    2.27867200
 C                 -4.84596400    1.62371700    0.12273800
 H                 -4.24237300   -0.33404900   -0.50164400
 H                 -5.05075400    3.67676800    0.69318400
 H                 -3.30977600    5.03523600    1.49061300
 H                 -5.88724100    1.44656700   -0.11415600
 N                 -2.61061600    0.70736300    0.18287100
 Co                -1.70953900   -0.80952900   -0.73755100
 O                 -2.88384900   -2.08616900    0.18094800
 O                 -0.92378800   -1.59067400    0.87981200
 C                  1.46972800    1.11930800    0.69495400
 C                  2.45899900    0.11535800    1.04327200
 H                  3.47104900    0.36941200    0.74022100
 C                  1.63037200    2.11534900   -0.23754600
 H                  0.81718800    2.81839300   -0.35562900
 H                  2.25860900   -0.99645700   -0.03081300
 C                 -1.98353300   -2.26477300    1.07058000
 C                 -2.17253100   -3.15288300    2.24460600
 H                 -1.24917700   -3.69250400    2.46005400
 H                 -2.40725100   -2.52891500    3.11273100
 H                 -2.99263600   -3.84946400    2.07399200
 C                 -1.43502700    0.50753700   -2.65180300
 O                 -2.49515200   -0.16839300   -2.42515500
 O                 -0.55499600    0.42269000   -1.73660100
 C                 -1.25278500    1.34283000   -3.86570100
 H                 -1.52666100    2.37491600   -3.62452400
 H                 -0.20666600    1.33435900   -4.17346900
 H                 -1.89354500    0.99021700   -4.67365000
 C                 -1.14450200   -3.10674400   -2.50383600
 O                 -0.22380800   -3.89381800   -2.98732600
 O                 -0.81429800   -2.25149600   -1.66360400
 C                 -2.52315000   -3.30505100   -3.03159900
 H                 -2.62696800   -4.29733300   -3.46746500
 H                 -3.25363400   -3.15598400   -2.23743700
 H                 -2.71121100   -2.55785800   -3.80770700
 C                  2.76843000    2.41365300   -1.10049000
 C                  3.73072500    1.48556500   -1.55987700
 C                  2.90518200    3.74387000   -1.56938300
 C                  4.77535400    1.87499700   -2.39719800
 H                  3.63590300    0.43850900   -1.30745600
 C                  3.94705000    4.12875200   -2.40331100
 H                  2.17501600    4.48507700   -1.25538900
 C                  4.90247900    3.19724800   -2.81973400
 H                  5.48985200    1.12815400   -2.73223500
 H                  4.01615700    5.16238800   -2.73074600
 H                  5.71959900    3.49508400   -3.46918600
 H                  0.68484400   -3.68583100   -2.58933500
 O                  2.17026700   -3.61929600   -1.91769500
 C                  2.58749800   -2.79869600   -1.08551700
 O                  1.98236500   -1.66055800   -0.90635900
 C                  3.80793600   -3.11269300   -0.26110600
 H                  3.51325200   -3.26240900    0.78100400
 H                  4.28153100   -4.02181800   -0.62875600
 H                  4.52217100   -2.28728800   -0.28674900
 
76
IN11A-z   SCF Done:  E(RM06) =  -2207.9624852
 C                  0.94871500    5.35163400   -1.25296600
 C                  1.53438700    4.10470000   -1.27642000
 C                  0.74121700    2.92326300   -1.37230400
 C                 -0.67207800    3.08385100   -1.41593000
 C                 -1.24768600    4.36521800   -1.39670100
 C                 -0.45445500    5.49685400   -1.32078200
 H                  1.57555800    6.23641900   -1.18585500
 H                  2.61545400    4.00770600   -1.23231700
 H                 -2.32748500    4.45453800   -1.44142900
 H                 -0.90320100    6.48435100   -1.30750400
 C                 -1.52597700    1.90604900   -1.46291600
 O                 -2.76590600    1.97019600   -1.47603800
 N                 -0.89702400    0.65669700   -1.53271800
 C                 -1.78000300   -0.42222400   -1.89986000
 C                 -2.75217400   -1.00339700   -1.02842200
 C                 -1.74492400   -0.79082400   -3.23150000
 C                 -3.73783700   -1.85762600   -1.63784800
 C                 -2.63792500   -1.72360500   -3.78503000
 H                 -1.01484200   -0.31103000   -3.87236500
 C                 -3.93305600   -1.15211600    0.99122900
 C                 -4.85144500   -2.28371400   -0.87938600
 C                 -3.63944700   -2.22986200   -3.00031300
 H                 -2.56052800   -1.98728000   -4.83379700
 C                 -4.98421500   -1.87958000    0.42144400
 H                 -3.96155800   -0.91338600    2.04516300
 H                 -5.59828500   -2.91223000   -1.35307200
 H                 -4.39201200   -2.89603000   -3.40852600
 H                 -5.83819300   -2.14705600    1.03087300
 N                 -2.84560900   -0.75698700    0.33323800
 Co                -1.39397900   -0.43422100    1.69823900
 O                  1.65389500    0.21530400    1.91726300
 O                 -0.10428400   -0.23622200    3.17168700
 C                  0.52543200    0.47591500   -1.58565700
 C                  1.30048500    1.63423100   -1.43067400
 H                  2.37220500    1.53045100   -1.34132100
 C                  1.01699900   -0.82471500   -1.76076200
 H                  0.31289500   -1.63062700   -1.61376300
 H                  3.86613600   -1.13668200    0.55543200
 C                  1.10394100    0.03856500    3.08684300
 C                  1.93732700    0.16769800    4.32182700
 H                  1.32658600    0.00808200    5.20729000
 H                  2.74709900   -0.56633400    4.29253600
 H                  2.39358400    1.16012100    4.35544000
 O                 -1.69089400   -2.26858600    2.35687300
 O                 -0.20686900   -1.87382700    0.84971100
 O                 -2.59011000    0.87558700    2.70072200
 O                 -1.09908900    1.46989600    1.26381700
 C                 -0.77491000   -2.72939200    1.59518400
 C                 -0.42468000   -4.17741500    1.57217700
 H                 -0.73618800   -4.66293900    2.49694200
 H                 -0.94593900   -4.65275700    0.73524900
 H                  0.64754600   -4.30484300    1.41719600
 C                 -2.01220900    1.82268700    2.07693500
 C                 -2.39831000    3.25004200    2.25408900
 H                 -2.87839500    3.40167000    3.22080100
 H                 -1.52572800    3.89601200    2.15418400
 H                 -3.10902900    3.51429300    1.46485600
 C                  2.35873100   -1.26686900   -2.05165900
 C                  2.68185900   -2.63022200   -1.79875600
 C                  3.39047100   -0.48500900   -2.63782000
 C                  3.93173700   -3.16015600   -2.08530100
 H                  1.91977400   -3.27077800   -1.36288300
 C                  4.64079900   -1.02452200   -2.92366700
 H                  3.19738200    0.54281900   -2.91750500
 C                  4.93412100   -2.36098900   -2.64559200
 H                  4.12959400   -4.20629500   -1.86770600
 H                  5.39522600   -0.39023500   -3.38155600
 H                  5.91432400   -2.77181800   -2.86486000
 O                  4.27947800    0.67368400    1.99818600
 C                  5.12970200   -0.02386100    1.45998300
 O                  4.82895900   -1.04632700    0.66210600
 C                  6.60113600    0.17932200    1.61811900
 H                  7.04400900    0.40525600    0.64455700
 H                  6.79390000    0.99639400    2.30992700
 H                  7.06645800   -0.73968200    1.98252200
 H                  2.63370100    0.40665900    1.95538600
 
76
TS6A-z   SCF Done:  E(RM06) =  -2207.9622531
 C                  0.64474600    5.37209600   -1.48319200
 C                  1.38946100    4.31181600   -1.00990000
 C                  0.93303600    2.97521800   -1.16495700
 C                 -0.31617900    2.77179000   -1.80248200
 C                 -1.05699300    3.86473100   -2.28818100
 C                 -0.58779000    5.15610700   -2.13434900
 H                  1.01375200    6.38589700   -1.35744900
 H                  2.34096900    4.48875600   -0.51699500
 H                 -2.00192400    3.67766400   -2.78562500
 H                 -1.16173600    5.99752200   -2.50803600
 C                 -0.83777900    1.42217100   -1.95873200
 O                 -1.91004100    1.17625700   -2.53030600
 N                 -0.04782300    0.36599700   -1.46829600
 C                 -0.46421200   -0.93105400   -1.94862800
 C                 -1.66807000   -1.59820500   -1.55591700
 C                  0.29938100   -1.45473000   -2.97547400
 C                 -2.07192000   -2.72667500   -2.35349000
 C                 -0.04618400   -2.62859000   -3.66325500
 H                  1.18565600   -0.90995400   -3.27656100
 C                 -3.70344100   -1.76792400   -0.38743200
 C                 -3.34860000   -3.30112600   -2.15712400
 C                 -1.23502300   -3.24168100   -3.37184800
 H                  0.59893100   -3.00120900   -4.45073700
 C                 -4.19417500   -2.78285200   -1.21547200
 H                 -4.30621500   -1.41789200    0.43848600
 H                 -3.64266600   -4.14230800   -2.77577600
 H                 -1.57500500   -4.10777100   -3.92911300
 H                 -5.19305100   -3.16636300   -1.05149400
 N                 -2.49793400   -1.21755000   -0.50800700
 Co                -2.01580800   -0.35444200    1.22005500
 O                  0.32796000    1.15304300    2.30748000
 O                 -1.60773600    0.37025900    2.98838500
 C                  1.25374600    0.55159500   -0.90214300
 C                  1.67330900    1.85421900   -0.71563900
 H                  2.60409300    2.01833500   -0.18846200
 C                  2.05306900   -0.59878300   -0.55682000
 H                  1.50885300   -1.53655100   -0.53664900
 H                  2.41157400   -0.63302100    1.12612500
 C                 -0.50909700    0.89774500    3.26447300
 C                 -0.16490300    1.23812500    4.67614800
 H                 -0.98664300    0.98781200    5.34302700
 H                  0.73272700    0.68669900    4.96992200
 H                  0.06720500    2.30371500    4.74638400
 O                 -2.26845500   -2.09158000    2.10656600
 O                 -0.38551000   -1.46028600    1.30861500
 O                 -3.69314300    0.63667300    1.26074900
 O                 -1.87700800    1.47588600    0.50474600
 C                 -1.03318700   -2.36141100    1.92967200
 C                 -0.40206700   -3.62464500    2.38868900
 H                 -0.92712500   -4.02125200    3.25781700
 H                 -0.45992700   -4.36086700    1.58050300
 H                  0.64986000   -3.44995100    2.61795800
 C                 -3.11328800    1.64919900    0.73568500
 C                 -3.83221900    2.90209600    0.39644300
 H                 -4.72700800    3.00730900    1.00972500
 H                 -3.17473600    3.76247800    0.52335300
 H                 -4.13081700    2.85212900   -0.65547600
 C                  3.43924600   -0.78627500   -0.99408200
 C                  4.02646100   -2.06980100   -0.82844700
 C                  4.27347100    0.19920700   -1.57676000
 C                  5.33432100   -2.34305700   -1.20622400
 H                  3.42545300   -2.86453200   -0.39364600
 C                  5.58428400   -0.08170300   -1.95871400
 H                  3.88821800    1.19625200   -1.75208400
 C                  6.13719000   -1.34922900   -1.77618700
 H                  5.73184000   -3.34409700   -1.05916800
 H                  6.18020400    0.70774300   -2.41013500
 H                  7.16073900   -1.55966100   -2.06982800
 O                  2.87864600    1.12352900    2.86934300
 C                  3.25870100   -0.05366600    2.88520400
 O                  2.84809000   -0.97012700    2.04363900
 C                  4.24676100   -0.55980500    3.89682000
 H                  5.15561700   -0.88665000    3.38426400
 H                  4.49191000    0.21847000    4.61744800
 H                  3.83687400   -1.43028000    4.41499400
 H                  1.27473200    1.33371400    2.58001200
 
76
IN12A-z   SCF Done:  E(RM06) =  -2208.0307568
 C                  3.06283100   -0.78833800    4.41339100
 C                  3.13107900   -0.29122800    3.12509400
 C                  1.95786400    0.11226900    2.45132400
 C                  0.71789500   -0.01521800    3.11383500
 C                  0.66410300   -0.51534800    4.42636500
 C                  1.82555100   -0.89719200    5.07339800
 H                  3.97179400   -1.09330000    4.92239700
 H                  4.08790900   -0.20134800    2.62042000
 H                 -0.29691500   -0.59493900    4.92100500
 H                  1.78372800   -1.28171700    6.08695800
 C                 -0.52094000    0.36349100    2.43738900
 O                 -1.63987200    0.23055800    2.94507100
 N                 -0.39289100    0.93173900    1.16082000
 C                 -1.60067400    1.53778000    0.64722400
 C                 -2.72172400    0.79834100    0.15172200
 C                 -1.69373300    2.90449300    0.81378300
 C                 -3.93488100    1.54112400   -0.05941100
 C                 -2.85372900    3.63064900    0.49391300
 H                 -0.84646100    3.42534600    1.24178500
 C                 -3.89463200   -1.17197300   -0.32146500
 C                 -5.13005600    0.85037100   -0.36417500
 C                 -3.96712400    2.95032800    0.08337800
 H                 -2.86873900    4.70638000    0.62529400
 C                 -5.12446900   -0.51492100   -0.43778000
 H                 -3.85376200   -2.24196800   -0.46685200
 H                 -6.04148900    1.41965300   -0.51317200
 H                 -4.90135400    3.46602800   -0.11175200
 H                 -6.01950900   -1.09234000   -0.63164500
 N                 -2.73289000   -0.56755200   -0.08166000
 Co                -1.27325300   -1.84067400   -0.71131200
 O                  1.81669400   -2.00638100   -1.21911300
 O                 -0.09889600   -3.15729200   -1.43162600
 C                  0.84832200    1.11463000    0.52879700
 C                  1.97853700    0.67023400    1.13391000
 H                  2.92267700    0.77491600    0.61432400
 C                  0.91192600    1.82160300   -0.80407600
 H                  0.00936000    1.63076500   -1.37975400
 H                  1.72678900    1.35229800   -1.36425300
 C                  1.18027100   -3.01697200   -1.55740800
 C                  1.88716500   -4.20318100   -2.17687700
 H                  1.20393300   -5.02520600   -2.38459900
 H                  2.36563800   -3.88373800   -3.10663200
 H                  2.67713800   -4.54411800   -1.50301500
 O                 -2.20623300   -1.90920400   -2.44572200
 O                 -0.64788400   -0.49927100   -2.02299400
 O                 -1.96215800   -3.23390300    0.47154400
 O                 -0.32316000   -1.96696600    1.01177700
 C                 -1.47979000   -0.95128000   -2.87264000
 C                 -1.62020400   -0.38745400   -4.24085000
 H                 -1.90988400   -1.16822000   -4.94482200
 H                 -2.40962400    0.37105000   -4.22748900
 H                 -0.68992500    0.08530600   -4.55532900
 C                 -1.08760500   -2.92378000    1.34974700
 C                 -0.99921900   -3.60991000    2.66410500
 H                 -1.39711500   -4.62226700    2.59100800
 H                  0.03244100   -3.62758400    3.01519800
 H                 -1.59990400   -3.05068600    3.38834300
 C                  1.15956300    3.32814400   -0.76059300
 C                  0.56256600    4.14019300   -1.73319500
 C                  1.99901400    3.93186900    0.18178300
 C                  0.79794900    5.51394400   -1.76667800
 H                 -0.09630800    3.69197400   -2.47151300
 C                  2.23323700    5.30690800    0.15418500
 H                  2.47328200    3.32892900    0.94862500
 C                  1.63446800    6.10451400   -0.81990400
 H                  0.32261200    6.12288600   -2.52971300
 H                  2.88674700    5.75422900    0.89711700
 H                  1.81647600    7.17447100   -0.84012300
 O                  4.45715100   -1.97249300   -1.59768500
 C                  4.94866700   -0.76064400   -1.85611600
 O                  4.26722200    0.25111500   -1.84558300
 C                  6.42202700   -0.78528600   -2.14730500
 H                  6.96534500   -1.12835300   -1.26242000
 H                  6.63477000   -1.49127800   -2.95364600
 H                  6.76865300    0.20895200   -2.42359200
 H                  3.47155100   -1.93551500   -1.42543800
 
54
TS5A-m   SCF Done:  E(RM06) =  -1521.9736575
 C                 -3.59794200   -3.07660400   -2.04376200
 C                 -3.40608300   -1.77072700   -1.63735700
 C                 -2.12018400   -1.29743200   -1.27066200
 C                 -1.04353600   -2.21229800   -1.36007600
 C                 -1.25409000   -3.54191600   -1.77582400
 C                 -2.52032800   -3.98228500   -2.10907300
 H                 -4.59493200   -3.40863200   -2.31869000
 H                 -4.24870600   -1.08708100   -1.59032000
 H                 -0.40279600   -4.21126400   -1.83470400
 H                 -2.68300300   -5.00700200   -2.42522900
 C                  0.31718800   -1.75816100   -1.12201400
 O                  1.31974000   -2.41560200   -1.39014000
 N                  0.49980600   -0.39651200   -0.60792600
 C                  1.82267800    0.11069000   -0.97152400
 C                  2.82728300   -0.01598200    0.00146300
 C                  2.11464500    0.63221500   -2.20817500
 C                  4.15130200    0.41859900   -0.26729300
 C                  3.42837700    1.07157200   -2.48689900
 H                  1.34090600    0.71350800   -2.96325400
 C                  3.39406900   -0.72728500    2.13534700
 C                  5.11160400    0.25561000    0.76334800
 C                  4.42546700    0.97409500   -1.54152500
 H                  3.64630800    1.48849300   -3.46404600
 C                  4.72782700   -0.31478700    1.95465600
 H                  3.07289000   -1.18610000    3.06422500
 H                  6.13484300    0.57686900    0.60006300
 H                  5.43199000    1.31357200   -1.76280900
 H                  5.43461500   -0.45955100    2.76295100
 N                  2.46383400   -0.58326200    1.19654400
 Co                 0.61970700   -1.01608000    1.35691300
 O                 -1.04729800   -1.57865400    2.14678000
 O                 -2.90306300   -0.41460700    1.67487900
 C                 -0.60617400    0.58635000   -0.60373400
 C                 -1.92601400    0.03015900   -0.76076700
 H                 -2.69828900    0.74679500   -1.02310300
 C                 -0.27416900    1.89622500   -0.38821100
 H                  0.78085900    2.13555300   -0.34265900
 H                 -2.41918100   -0.20952900    0.67551700
 C                 -1.13771800    3.06531000   -0.24550300
 C                 -0.56962000    4.33435400   -0.51050100
 C                 -2.48143300    3.05200000    0.19034900
 C                 -1.30107700    5.50830600   -0.38220800
 H                  0.46758300    4.38567400   -0.83025800
 C                 -3.21240500    4.23214200    0.31841300
 H                 -2.95294700    2.12148600    0.47685600
 C                 -2.63649700    5.46775600    0.02679400
 H                 -0.82744300    6.46085100   -0.60202100
 H                 -4.24170200    4.18208600    0.66207600
 H                 -3.21134700    6.38293100    0.12692100
 C                 -2.20715500   -1.20722600    2.42292400
 C                 -2.89497400   -1.70825400    3.65768500
 H                 -2.18541500   -2.18135800    4.33471000
 H                 -3.40840000   -0.88813000    4.16316100
 H                 -3.65467300   -2.44024400    3.36626200
 
54
IN9A-m   SCF Done:  E(RM06) =  -1521.9762258
 C                 -3.69532900   -3.02178400   -1.98940200
 C                 -3.44962900   -1.70029100   -1.69278700
 C                 -2.14482100   -1.25435700   -1.32530700
 C                 -1.11322400   -2.23668000   -1.29847300
 C                 -1.38613400   -3.58474600   -1.61281300
 C                 -2.66223300   -3.98757500   -1.94708800
 H                 -4.70114200   -3.32796300   -2.26313300
 H                 -4.25678500   -0.97449900   -1.73115300
 H                 -0.56948100   -4.29861400   -1.58903000
 H                 -2.87227200   -5.02551300   -2.18150100
 C                  0.25142000   -1.83226900   -1.05442400
 O                  1.23791200   -2.54351600   -1.24164800
 N                  0.47921200   -0.44992600   -0.60317100
 C                  1.82171700   -0.01275000   -0.98607300
 C                  2.82172000   -0.12671800   -0.00630400
 C                  2.13324700    0.43333300   -2.24737500
 C                  4.16259400    0.23632100   -0.29803400
 C                  3.46385400    0.79987800   -2.54946200
 H                  1.36213200    0.50727400   -3.00605000
 C                  3.36078800   -0.72969000    2.16880900
 C                  5.11682000    0.09300300    0.74113200
 C                  4.45825900    0.70851200   -1.60069400
 H                  3.69734000    1.15436100   -3.54746500
 C                  4.71091900   -0.38787600    1.96414300
 H                  3.02154900   -1.11504300    3.12426100
 H                  6.15244600    0.36058300    0.56009400
 H                  5.47810300    0.99154700   -1.83978200
 H                  5.41233500   -0.51358800    2.78031600
 N                  2.43606900   -0.60438000    1.22134700
 Co                 0.57872300   -0.94389700    1.40265400
 O                 -1.13244800   -1.34774900    2.21993400
 O                 -3.04871200   -0.33367800    1.64140300
 C                 -0.58631800    0.58000200   -0.67987000
 C                 -1.88231600    0.09113400   -0.98446100
 H                 -2.66115600    0.81633800   -1.17822800
 C                 -0.20049100    1.87882900   -0.41741800
 H                  0.86220300    2.05357100   -0.30304000
 H                 -2.56956900   -0.14098700    0.77905800
 C                 -0.99955000    3.08720500   -0.30457600
 C                 -0.32843100    4.33259600   -0.41775600
 C                 -2.38929200    3.14998300   -0.03802600
 C                 -0.99620900    5.54444500   -0.30693300
 H                  0.74206500    4.33222000   -0.60548800
 C                 -3.05484800    4.36924500    0.07342900
 H                 -2.95479400    2.24343700    0.13046500
 C                 -2.37370200    5.57759100   -0.06817500
 H                 -0.43993500    6.47215500   -0.40896000
 H                 -4.12080300    4.37018700    0.28445400
 H                 -2.89929000    6.52350900    0.01529000
 C                 -2.30334200   -1.03932800    2.46426500
 C                 -3.00178000   -1.47069000    3.71169000
 H                 -2.29046400   -1.88065400    4.42597800
 H                 -3.54106700   -0.63032900    4.15310800
 H                 -3.74003700   -2.23705000    3.45628500
 
54
TS6A-m   SCF Done:  E(RM06) =  -1521.9748747
 C                  2.21982400    4.46988000   -1.70764100
 C                  2.52002500    3.13476900   -1.51419000
 C                  1.50500500    2.19711800   -1.19701400
 C                  0.17576700    2.68043400   -1.09938600
 C                 -0.11660400    4.03836100   -1.31687900
 C                  0.89499500    4.93633100   -1.60656500
 H                  3.01770500    5.16804500   -1.94295400
 H                  3.54610400    2.78923500   -1.59817100
 H                 -1.14786800    4.36797600   -1.25237800
 H                  0.67097100    5.98630500   -1.76098400
 C                 -0.91521500    1.73893100   -0.90674400
 O                 -2.09426200    1.99580400   -1.14435800
 N                 -0.55460800    0.36907900   -0.52128500
 C                 -1.56182300   -0.58149500   -0.99642800
 C                 -2.66330600   -0.80334800   -0.14890900
 C                 -1.49984000   -1.18295600   -2.22916600
 C                 -3.72186900   -1.65538900   -0.55626900
 C                 -2.54246200   -2.04609900   -2.63764100
 H                 -0.65551500   -1.00005800   -2.88430700
 C                 -3.68404200   -0.35429000    1.88646700
 C                 -4.80101000   -1.83055300    0.34726000
 C                 -3.63090900   -2.27720700   -1.82704400
 H                 -2.47815900   -2.52323900   -3.60935200
 C                 -4.77699200   -1.17856600    1.55777200
 H                 -3.64418100    0.16519700    2.83770400
 H                 -5.63057800   -2.47402500    0.07408400
 H                 -4.43066800   -2.93587500   -2.14941000
 H                 -5.58551500   -1.28562100    2.27104600
 N                 -2.65129700   -0.17099300    1.07008100
 Co                -0.99956000    0.69152800    1.46133600
 O                  0.62661000    1.41425000    2.23389400
 O                  1.90368300   -0.43539300    2.34610100
 C                  0.84049500   -0.09193700   -0.56734100
 C                  1.78997700    0.82276100   -0.96122800
 H                  2.82258300    0.50941000   -1.01081900
 C                  1.04902300   -1.40318200   -0.02832700
 H                  0.13871700   -1.98993300    0.05677300
 H                  1.38854000   -0.83013700    1.44614200
 C                  2.22983700   -2.25393100   -0.26080100
 C                  2.02938600   -3.62949500   -0.52061800
 C                  3.57227300   -1.82290700   -0.16428200
 C                  3.09174100   -4.50821800   -0.70340100
 H                  1.01215900   -4.00597300   -0.58833500
 C                  4.63587700   -2.70357700   -0.35500900
 H                  3.79715400   -0.79864400    0.10528000
 C                  4.40962500   -4.05118900   -0.63246200
 H                  2.88931900   -5.55560400   -0.90943000
 H                  5.65297700   -2.33056400   -0.27220600
 H                  5.24093600   -4.73304200   -0.78122100
 C                  1.60060200    0.77801200    2.68826800
 C                  2.52284200    1.40625300    3.68847500
 H                  2.63475400    0.74763700    4.55294600
 H                  3.51335000    1.52499300    3.24015000
 H                  2.14910900    2.37771100    4.00731600
 
62
TS3-1y   SCF Done:  E(RM06) =  -1751.0442699
 C                 -4.21542200   -2.14691600   -0.29055100
 C                 -3.25768600   -1.25962400   -0.77520800
 C                 -1.96717400   -1.25865300   -0.23495800
 C                 -1.66433000   -2.14989700    0.80887600
 C                 -2.62116000   -3.04885400    1.28552900
 C                 -3.89699000   -3.05061000    0.73064500
 H                 -5.21659900   -2.13909000   -0.71109300
 H                 -3.51300200   -0.58499800   -1.58419900
 H                 -2.36271600   -3.72296000    2.09624200
 H                 -4.64770500   -3.74492200    1.09427600
 C                 -0.32843500   -2.02328400    1.44661000
 O                  0.08996900   -2.81908200    2.30490900
 N                  0.31870400   -0.92119000    0.99282400
 C                  1.47806600   -0.38548700    1.53387600
 C                  1.82804200    0.88968200    0.99343100
 C                  2.30825600   -0.93406700    2.50588800
 C                  2.99708000    1.57616900    1.41665300
 C                  3.46004600   -0.23925000    2.93523900
 H                  2.07333900   -1.89809100    2.92959500
 C                  1.29176600    2.56115400   -0.52571600
 C                  3.27697600    2.82019700    0.80135300
 C                  3.81213300    0.98439100    2.41380700
 H                  4.08206400   -0.69801200    3.69740700
 C                  2.43267600    3.30505300   -0.16745600
 H                  0.62029300    2.92614100   -1.29027500
 H                  4.16184400    3.37455500    1.09759000
 H                  4.70327700    1.50395400    2.74964400
 H                  2.62392600    4.24854200   -0.66489800
 N                  0.99032900    1.40655900    0.04259600
 Co                -0.59615100    0.19959500   -0.24396400
 O                 -1.62019100    1.27896400   -1.61715500
 O                 -1.74545400    3.32161300   -0.79075800
 C                 -0.58269600   -1.50980900   -1.84702200
 C                 -1.04504400   -2.62514200   -2.36736600
 H                 -1.87216800   -3.20669500   -1.98616100
 C                  0.44653700   -0.59409900   -1.94468100
 H                 -0.54926400   -2.98575300   -3.26886900
 C                  1.87039600   -0.97544000   -1.82098900
 C                  2.84276100   -0.09790200   -2.32883600
 C                  2.29469400   -2.20118700   -1.28324700
 C                  4.19408600   -0.43106900   -2.29751800
 H                  2.53240500    0.84964700   -2.75798200
 C                  3.64595800   -2.53075500   -1.24914600
 H                  1.56563700   -2.89993400   -0.88899200
 C                  4.60273000   -1.64820300   -1.75343300
 H                  4.92770000    0.26076200   -2.69958900
 H                  3.95408200   -3.48230600   -0.82726600
 H                  5.65579200   -1.90938500   -1.72574100
 C                 -2.13745100    2.39422300   -1.64765400
 C                 -3.20397500    2.74378400   -2.63394000
 H                 -3.26981800    1.98222800   -3.40780700
 H                 -4.15721300    2.79502900   -2.09764700
 H                 -3.01787600    3.72315800   -3.08012200
 H                  0.26435000    0.27784200   -2.56642900
 O                 -1.41952600    1.05592800    1.36051000
 C                 -2.60171700    1.51713200    1.58943000
 O                 -3.54642500    1.55581100    0.78765700
 C                 -2.77028200    2.07912600    2.99559700
 H                 -2.38584700    1.37946300    3.74118800
 H                 -2.19096200    3.00351700    3.08640400
 H                 -3.81828500    2.29913000    3.20266100
 H                 -2.23643400    4.15167400   -0.89544000
 
62
IN6-1y   SCF Done:  E(RM06) =  -1751.091773
 C                  4.58209800   -1.10747000   -2.03607600
 C                  3.24088200   -1.23878100   -2.38491100
 C                  2.29264800   -0.29173900   -1.97540800
 C                  2.72166100    0.80266300   -1.20312400
 C                  4.07791700    0.94345000   -0.88143300
 C                  5.00377100   -0.01157800   -1.28091000
 H                  5.29959600   -1.85386800   -2.36199200
 H                  2.92063600   -2.07983100   -2.99171600
 H                  4.39510300    1.80912600   -0.30993900
 H                  6.04911100    0.09758300   -1.01089900
 C                  1.77810200    1.89941400   -0.80508100
 O                  2.13150900    3.08272400   -0.94939900
 N                  0.58548900    1.49311400   -0.31610000
 C                 -0.47665100    2.35340300   -0.05073100
 C                 -1.60740800    1.68885100    0.50382400
 C                 -0.58869600    3.71869600   -0.29360700
 C                 -2.82117600    2.36724300    0.78533500
 C                 -1.79244700    4.39883400   -0.00249100
 H                  0.24446000    4.26302600   -0.70858000
 C                 -2.48829100   -0.35306200    1.20653300
 C                 -3.88884800    1.59702100    1.30515400
 C                 -2.89115700    3.75766500    0.52188500
 H                 -1.83976900    5.46373600   -0.20709300
 C                 -3.72370500    0.24741400    1.50697400
 H                 -2.33697900   -1.41283200    1.34886300
 H                 -4.83278200    2.08098600    1.53366500
 H                 -3.80861000    4.29533600    0.73554700
 H                 -4.52461700   -0.37018000    1.89442500
 N                 -1.47125800    0.34920100    0.73473400
 Co                 0.30718500   -0.26152300    0.43668100
 O                  0.89188100    0.52126700    2.25320100
 O                  2.77884600   -0.61225400    1.89900700
 C                  0.85909500   -0.44920200   -2.39686400
 C                  0.50495200   -0.05344700   -3.62813000
 H                  1.23090700    0.39927600   -4.29662700
 C                 -0.00577200   -1.13195800   -1.39390600
 H                 -0.49907100   -0.17839600   -4.01631900
 C                 -1.41851200   -1.45404800   -1.72674500
 C                 -1.89313400   -2.76076400   -1.51973500
 C                 -2.32942100   -0.50065600   -2.21747800
 C                 -3.21404900   -3.10688600   -1.80050300
 H                 -1.21322100   -3.51618000   -1.13689400
 C                 -3.64848800   -0.84453900   -2.49894200
 H                 -2.00860500    0.52460200   -2.36248500
 C                 -4.09914500   -2.15030800   -2.29500600
 H                 -3.54946200   -4.12651900   -1.63561200
 H                 -4.33042500   -0.08812900   -2.87572500
 H                 -5.12790200   -2.41606500   -2.51704300
 C                  2.07156100    0.15138100    2.58984700
 C                  2.59913400    0.70972800    3.89901200
 H                  2.83275900    1.77139000    3.77048300
 H                  1.84064500    0.63623900    4.68185300
 H                  3.50421800    0.18749900    4.21103400
 H                  0.51895300   -2.03188200   -1.06193100
 O                  0.16593300   -2.13244600    1.20209800
 C                 -0.01066500   -2.64235000    2.30771400
 O                 -0.51178100   -1.90893400    3.28817200
 H                 -0.61554600   -2.40894800    4.11349700
 C                  0.31683300   -4.07398900    2.58574000
 H                  1.10128800   -4.11754000    3.34735900
 H                 -0.56112400   -4.58838000    2.98534300
 H                  0.65919600   -4.56793100    1.67970100
 
62
TS4-1y   SCF Done:  E(RM06) =  -1751.0453161
 C                  1.08957600   -4.72937400   -0.42705500
 C                  0.84127700   -3.62876400   -1.24228300
 C                  0.89799800   -2.32748900   -0.72937300
 C                  1.13679500   -2.15301300    0.65617500
 C                  1.39663600   -3.26783300    1.46345700
 C                  1.39028000   -4.54932700    0.92617200
 H                  1.06260100   -5.72950500   -0.84848200
 H                  0.63489200   -3.76988300   -2.29872900
 H                  1.58236100   -3.12043400    2.52102200
 H                  1.60173200   -5.40529800    1.55851100
 C                  0.99198500   -0.82615800    1.33489100
 O                  1.07680900   -0.72676700    2.55512800
 N                  0.66664000    0.27404900    0.51760500
 C                  0.81228900    1.59066800    0.99631000
 C                 -0.05530200    2.53487500    0.36999700
 C                  1.78358500    2.05340600    1.87174200
 C                  0.11320600    3.92985800    0.59054500
 C                  1.90963400    3.43333600    2.13275500
 H                  2.45740400    1.35687800    2.35165300
 C                 -1.76773600    2.90863000   -1.16036700
 C                 -0.71910600    4.81346600   -0.14143100
 C                  1.10811400    4.35981300    1.50349600
 H                  2.67202900    3.76464000    2.83018500
 C                 -1.63577700    4.30298000   -1.02789500
 H                 -2.51310600    2.48490300   -1.82129000
 H                 -0.61360800    5.88441200   -0.00167600
 H                  1.23190300    5.42169100    1.68894100
 H                 -2.27437000    4.95066000   -1.61683700
 N                 -1.02393200    2.04780800   -0.47664900
 Co                -1.37699700    0.13704800   -0.18803500
 O                 -3.09079100   -2.73482400   -0.53136100
 O                 -1.79629300   -1.46931400    0.80528500
 C                  0.68971700   -1.12266000   -1.55511500
 C                 -0.60465000   -0.79864300   -2.00004300
 H                 -1.32708700   -1.59391600   -2.15671300
 C                  1.49152600    0.01447100   -1.18879900
 H                 -0.73201200    0.06240700   -2.65329800
 C                 -2.54975600   -2.48370700    0.55861600
 C                 -2.78121300   -3.39736700    1.75257000
 H                 -1.86122100   -3.53741100    2.32331400
 H                 -3.51395700   -2.93319200    2.42130200
 H                 -3.16958600   -4.36509100    1.43292600
 H                  1.12968000    0.94184700   -1.62046200
 C                  2.96781200    0.05357000   -1.02649200
 C                  3.79779300   -1.08190300   -0.99860100
 C                  3.58052900    1.31845900   -0.96166200
 C                  5.17805900   -0.95141400   -0.88387000
 H                  3.37270500   -2.07260200   -1.08735100
 C                  4.96173100    1.44764600   -0.84061200
 H                  2.96571600    2.21004600   -1.02103200
 C                  5.76662900    0.31124100   -0.79481300
 H                  5.79869100   -1.84180400   -0.87124000
 H                  5.40773800    2.43587600   -0.79177800
 H                  6.84411900    0.40659000   -0.70593500
 O                 -3.18733300    0.28485400   -1.00125200
 C                 -4.25927200    0.40824500   -0.41292200
 O                 -4.25140500    0.50917100    0.91069500
 H                 -5.14277900    0.60252700    1.28152500
 C                 -5.57119900    0.44476800   -1.12547400
 H                 -5.41427300    0.43593100   -2.20168200
 H                 -6.16075200   -0.43013300   -0.83507400
 H                 -6.13370500    1.33592800   -0.83502800
 
62
TS3A-1y   SCF Done:  E(RM06) =  -1751.0424175
 C                  3.15415300   -3.34557300   -1.26142600
 C                  2.20417100   -2.74026300   -0.43878500
 C                  1.53936000   -1.59316900   -0.87309500
 C                  1.83562900   -1.06336900   -2.13816600
 C                  2.78209600   -1.67551700   -2.96341100
 C                  3.44054100   -2.82039700   -2.52548400
 H                  3.67234700   -4.23497600   -0.91549700
 H                  1.98127800   -3.17176400    0.53088800
 H                  2.99962500   -1.24179800   -3.93453200
 H                  4.17598000   -3.30284500   -3.16107800
 C                  1.15985100    0.19938600   -2.52828400
 O                  1.27475700    0.70787000   -3.65578200
 N                  0.44919700    0.71279300   -1.48993500
 C                 -0.10893500    1.98385600   -1.45276300
 C                 -0.49331800    2.40342900   -0.14408800
 C                 -0.32392600    2.86046400   -2.51057200
 C                 -1.08303100    3.67560100    0.08169100
 C                 -0.90409500    4.12726900   -2.28039500
 H                 -0.04867700    2.57181500   -3.51282700
 C                 -0.63746300    1.84175600    2.10533200
 C                 -1.44147500    3.99726700    1.41322500
 C                 -1.27902100    4.54132200   -1.02308000
 H                 -1.05593400    4.78454500   -3.13069800
 C                 -1.21940500    3.08587300    2.41648700
 H                 -0.47083400    1.10752400    2.88004600
 H                 -1.89313700    4.96109300    1.62555300
 H                 -1.72431200    5.51718400   -0.86146800
 H                 -1.48655700    3.29895800    3.44462600
 N                 -0.27910100    1.51505200    0.87517900
 Co                 0.58305000   -0.16416000    0.19717900
 O                  0.68094700   -1.26149300    1.89878300
 O                  1.60160800    0.07191300    3.39574300
 C                 -1.28218900   -0.93277400   -0.04725700
 C                 -0.56313600   -1.97215100   -0.58364700
 H                 -0.59113100   -2.14715600   -1.65365000
 C                 -2.48679900   -0.46932300    0.25129200
 H                 -2.59696100    0.52029200    0.68221700
 H                 -0.34089900   -2.83927100    0.02831600
 C                 -3.75670300   -1.19656000    0.05075200
 C                 -4.95616700   -0.55498800    0.40352400
 C                 -3.83189900   -2.49621600   -0.47855600
 C                 -6.18579000   -1.18638200    0.23375700
 H                 -4.91964800    0.45022500    0.81311600
 C                 -5.06066800   -3.12591000   -0.64832700
 H                 -2.92621400   -3.02342500   -0.75986500
 C                 -6.24432500   -2.47580500   -0.29305000
 H                 -7.09856900   -0.66938300    0.51312800
 H                 -5.09532500   -4.13035500   -1.05869800
 H                 -7.20091000   -2.97093500   -0.42599600
 C                  1.22498400   -1.12960000    2.99389300
 C                  1.48376300   -2.29105000    3.89748300
 H                  2.56109100   -2.48724400    3.89678600
 H                  1.18755900   -2.05992100    4.92301100
 H                  0.95880400   -3.17504000    3.54281800
 O                  2.31984500    0.80088000    0.42659100
 C                  3.46060200    0.45934400    0.91737700
 O                  3.74523300   -0.62815300    1.44098700
 C                  4.51351700    1.55922900    0.85926200
 H                  5.51280700    1.12651200    0.78530500
 H                  4.34118400    2.24191900    0.02604900
 H                  4.46701300    2.13925000    1.78730700
 H                  2.03733800    0.04956700    4.26187800
 
62
IN6A-1y   SCF Done:  E(RM06) =  -1751.0881094
 C                  0.05326700    4.57392200   -1.54333000
 C                  0.84761100    3.43224900   -1.48187300
 C                  0.29645300    2.15130700   -1.61201700
 C                 -1.09314600    2.04301000   -1.81620600
 C                 -1.88485000    3.19554000   -1.90142800
 C                 -1.32132900    4.45666700   -1.75425400
 H                  0.50759000    5.55390400   -1.43549500
 H                  1.91983000    3.53279900   -1.34159000
 H                 -2.94974200    3.08943400   -2.07863300
 H                 -1.94607000    5.34231100   -1.80721400
 C                 -1.75787500    0.71406500   -2.02836900
 O                 -2.57733200    0.58541200   -2.95429200
 N                 -1.39242900   -0.26676200   -1.17045000
 C                 -1.74769500   -1.60437700   -1.32024100
 C                 -1.27195900   -2.43011000   -0.26320000
 C                 -2.45180500   -2.21909200   -2.35036100
 C                 -1.48894600   -3.83206400   -0.24182600
 C                 -2.66555500   -3.61546100   -2.33369900
 H                 -2.83849200   -1.62950500   -3.16613600
 C                 -0.13863300   -2.49078700    1.77749200
 C                 -0.97846300   -4.55061200    0.86569300
 C                 -2.20416000   -4.41767500   -1.31538200
 H                 -3.21754200   -4.05783300   -3.15685100
 C                 -0.31144700   -3.88381100    1.86550200
 H                  0.36464000   -1.93552800    2.55631900
 H                 -1.12545300   -5.62440800    0.91704300
 H                 -2.38307400   -5.48735400   -1.31583000
 H                  0.08320900   -4.40417300    2.72942500
 N                 -0.59572500   -1.80212200    0.74432500
 Co                -0.57418600    0.08402800    0.54323800
 O                 -2.29163700    2.34827100    1.45238100
 O                 -2.42872400    0.11877400    1.41065200
 C                  1.17865300    0.13087100   -0.31074900
 C                  1.21290400    0.93822400   -1.59132600
 H                  0.95805000    0.28678300   -2.43523700
 C                  2.23651400   -0.47553300    0.24982400
 H                  2.08734500   -0.98267600    1.20097400
 H                  2.23273100    1.28893400   -1.77418700
 C                  3.64170200   -0.53808700   -0.21485300
 C                  4.66669800   -0.57523300    0.74913500
 C                  4.01541100   -0.61516800   -1.56822600
 C                  6.00643400   -0.64622200    0.37922300
 H                  4.40301800   -0.54205700    1.80266300
 C                  5.35719100   -0.69104100   -1.93887800
 H                  3.25497000   -0.65076600   -2.33908300
 C                  6.35969300   -0.69884500   -0.96993500
 H                  6.77625800   -0.66546200    1.14479000
 H                  5.61790700   -0.75501300   -2.99103600
 H                  7.40347000   -0.75825600   -1.26167300
 C                 -2.88747100    1.27995700    1.70311400
 C                 -4.21848700    1.30471200    2.43410800
 H                 -4.04264700    1.10723800    3.49690200
 H                 -4.69689200    2.28057800    2.34139000
 H                 -4.88866500    0.52748000    2.06184600
 O                  0.15504100    0.35127700    2.37679600
 C                  0.67110300    1.32129200    2.92979600
 O                  1.01065900    1.14801500    4.20142600
 H                  1.40858800    1.94396000    4.58642500
 C                  0.95257600    2.64307300    2.30224900
 H                  0.58699900    2.67957200    1.28083900
 H                  0.48141800    3.43478100    2.89066600
 H                  2.03227500    2.82006900    2.31353000
 
62
TS4-1y   SCF Done:  E(RM06) =  -1751.0562907
 C                  1.08957600   -4.72937400   -0.42705500
 C                  0.84127700   -3.62876400   -1.24228300
 C                  0.89799800   -2.32748900   -0.72937300
 C                  1.13679500   -2.15301300    0.65617500
 C                  1.39663600   -3.26783300    1.46345700
 C                  1.39028000   -4.54932700    0.92617200
 H                  1.06260100   -5.72950500   -0.84848200
 H                  0.63489200   -3.76988300   -2.29872900
 H                  1.58236100   -3.12043400    2.52102200
 H                  1.60173200   -5.40529800    1.55851100
 C                  0.99198500   -0.82615800    1.33489100
 O                  1.07680900   -0.72676700    2.55512800
 N                  0.66664000    0.27404900    0.51760500
 C                  0.81228900    1.59066800    0.99631000
 C                 -0.05530200    2.53487500    0.36999700
 C                  1.78358500    2.05340600    1.87174200
 C                  0.11320600    3.92985800    0.59054500
 C                  1.90963400    3.43333600    2.13275500
 H                  2.45740400    1.35687800    2.35165300
 C                 -1.76773600    2.90863000   -1.16036700
 C                 -0.71910600    4.81346600   -0.14143100
 C                  1.10811400    4.35981300    1.50349600
 H                  2.67202900    3.76464000    2.83018500
 C                 -1.63577700    4.30298000   -1.02789500
 H                 -2.51310600    2.48490300   -1.82129000
 H                 -0.61360800    5.88441200   -0.00167600
 H                  1.23190300    5.42169100    1.68894100
 H                 -2.27437000    4.95066000   -1.61683700
 N                 -1.02393200    2.04780800   -0.47664900
 Co                -1.37699700    0.13704800   -0.18803500
 O                 -3.09079100   -2.73482400   -0.53136100
 O                 -1.79629300   -1.46931400    0.80528500
 C                  0.68971700   -1.12266000   -1.55511500
 C                 -0.60465000   -0.79864300   -2.00004300
 H                 -1.32708700   -1.59391600   -2.15671300
 C                  1.49152600    0.01447100   -1.18879900
 H                 -0.73201200    0.06240700   -2.65329800
 C                 -2.54975600   -2.48370700    0.55861600
 C                 -2.78121300   -3.39736700    1.75257000
 H                 -1.86122100   -3.53741100    2.32331400
 H                 -3.51395700   -2.93319200    2.42130200
 H                 -3.16958600   -4.36509100    1.43292600
 H                  1.12968000    0.94184700   -1.62046200
 C                  2.96781200    0.05357000   -1.02649200
 C                  3.79779300   -1.08190300   -0.99860100
 C                  3.58052900    1.31845900   -0.96166200
 C                  5.17805900   -0.95141400   -0.88387000
 H                  3.37270500   -2.07260200   -1.08735100
 C                  4.96173100    1.44764600   -0.84061200
 H                  2.96571600    2.21004600   -1.02103200
 C                  5.76662900    0.31124100   -0.79481300
 H                  5.79869100   -1.84180400   -0.87124000
 H                  5.40773800    2.43587600   -0.79177800
 H                  6.84411900    0.40659000   -0.70593500
 O                 -3.18733300    0.28485400   -1.00125200
 C                 -4.25927200    0.40824500   -0.41292200
 O                 -4.25140500    0.50917100    0.91069500
 H                 -5.14277900    0.60252700    1.28152500
 C                 -5.57119900    0.44476800   -1.12547400
 H                 -5.41427300    0.43593100   -2.20168200
 H                 -6.16075200   -0.43013300   -0.83507400
 H                 -6.13370500    1.33592800   -0.83502800
 
62
TS3-2y   SCF Done:  E(RM06) =  -1751.0477682
 C                 -4.24040900   -2.10035900   -0.32415200
 C                 -3.25851200   -1.24195800   -0.81727400
 C                 -1.98645600   -1.23948900   -0.24253100
 C                 -1.71522000   -2.09623700    0.83601400
 C                 -2.69557000   -2.96551800    1.32006100
 C                 -3.95834900   -2.97130900    0.73436000
 H                 -5.23041700   -2.09616900   -0.77061400
 H                 -3.48244000   -0.59038000   -1.65373400
 H                 -2.46480800   -3.61457700    2.15921500
 H                 -4.72590200   -3.64434800    1.10289300
 C                 -0.38996300   -1.96115400    1.49974100
 O                 -0.01189200   -2.71934800    2.40931100
 N                  0.28136500   -0.89104600    1.00979100
 C                  1.43668900   -0.34702900    1.55070200
 C                  1.79598800    0.91326400    0.98100300
 C                  2.25174800   -0.87088000    2.54860500
 C                  2.95553100    1.61243400    1.40957700
 C                  3.39591500   -0.16478600    2.98001000
 H                  2.01062100   -1.82477000    2.99170400
 C                  1.28598300    2.54725900   -0.58869500
 C                  3.24478300    2.84225600    0.77033600
 C                  3.75395300    1.04684700    2.43524300
 H                  4.00628400   -0.60413000    3.76278800
 C                  2.41769800    3.30240900   -0.22484400
 H                  0.62248400    2.89461800   -1.36740500
 H                  4.12299200    3.40541800    1.06994500
 H                  4.63832000    1.57644600    2.77338100
 H                  2.61477600    4.23575900   -0.73883700
 N                  0.97748300    1.40334900   -0.00231400
 Co                -0.59342900    0.17796900   -0.32276200
 O                 -1.54083900    1.17922800   -1.72486500
 O                 -1.74973400    3.27634700   -0.92342400
 C                 -0.51724300   -1.53508000   -1.84532900
 C                 -1.00000700   -2.65503400   -2.33258600
 H                 -1.84652500   -3.20479500   -1.94804200
 C                  0.52623100   -0.63934400   -1.93953100
 H                 -0.49781500   -3.05686700   -3.21301800
 C                  1.93879300   -1.03091400   -1.74737600
 C                  2.93813900   -0.17497900   -2.23856200
 C                  2.32585900   -2.25040800   -1.16936400
 C                  4.28273600   -0.52465300   -2.15359400
 H                  2.65429700    0.76693600   -2.69721600
 C                  3.67044800   -2.59618400   -1.08188300
 H                  1.57355000   -2.93073900   -0.78654000
 C                  4.65490400   -1.73571400   -1.57106200
 H                  5.03933000    0.14879500   -2.54373000
 H                  3.95178400   -3.54217100   -0.63013600
 H                  5.70275200   -2.00979900   -1.50193000
 C                 -1.98003300    2.39335100   -1.76080500
 C                 -2.87612100    2.69207500   -2.95302800
 H                 -2.56492000    2.13948100   -3.84117300
 H                 -3.89811200    2.38270100   -2.70902100
 H                 -2.88828200    3.76195300   -3.16603100
 H                  0.37014600    0.22298800   -2.57995500
 O                 -1.46704100    1.15923300    1.31506400
 C                 -2.56321700    1.60460400    1.63477900
 O                 -3.58866100    1.49883700    0.80018300
 H                 -4.39640000    1.89647800    1.15945900
 C                 -2.79905300    2.27780200    2.95107600
 H                 -1.89757700    2.24579600    3.55865600
 H                 -3.08716800    3.31876500    2.77729200
 H                 -3.62245600    1.78931600    3.47879900
 
62
IN6-2y   SCF Done:  E(RM06) =  -1751.098109
 C                 -4.36785700    2.15454900   -1.21843400
 C                 -3.02577700    2.52323500   -1.23395200
 C                 -2.02348600    1.58106500   -1.50129400
 C                 -2.39747800    0.24719900   -1.75734500
 C                 -3.75252200   -0.10773900   -1.77126400
 C                 -4.73363000    0.83436600   -1.48874200
 H                 -5.12928200    2.89929800   -1.00992700
 H                 -2.74590000    3.55602300   -1.05227700
 H                 -4.02539700   -1.13109200   -2.00612200
 H                 -5.77973600    0.54607200   -1.48842400
 C                 -1.37662000   -0.80226000   -2.10324100
 O                 -1.58403100   -1.56821200   -3.06061200
 N                 -0.30110500   -0.81546000   -1.29029500
 C                  0.79677100   -1.65531700   -1.45296200
 C                  1.72707300   -1.56577200   -0.37720500
 C                  1.10326900   -2.51684900   -2.50034000
 C                  2.93479300   -2.30840000   -0.35964800
 C                  2.30255300   -3.26474100   -2.48080500
 H                  0.42453100   -2.61662100   -3.33300600
 C                  2.22408500   -0.54736800    1.66354700
 C                  3.79336400   -2.12288100    0.75051400
 C                  3.20632700   -3.17654900   -1.44678400
 H                  2.50712500   -3.92671100   -3.31625100
 C                  3.44170200   -1.24555900    1.74913000
 H                  1.92219900    0.14772300    2.43277000
 H                  4.72687500   -2.67390500    0.80067600
 H                  4.12225500   -3.75746600   -1.44823200
 H                  4.08008900   -1.07876600    2.60807500
 N                  1.40057000   -0.71244600    0.64037800
 Co                -0.32912500    0.04671100    0.44504900
 O                 -1.35864800   -1.83577100    1.08573000
 O                 -3.22352700   -0.82727300    1.67945100
 C                 -0.58382500    2.01998100   -1.57091800
 C                 -0.13669700    2.58643100   -2.69960800
 H                 -0.79007200    2.71282300   -3.55741900
 C                  0.19523700    1.85487200   -0.30788800
 H                  0.87742200    2.95536800   -2.80186300
 C                  1.64374700    2.17980400   -0.26396500
 C                  2.13148900    2.97340500    0.78833700
 C                  2.57000700    1.69801500   -1.20585700
 C                  3.48599700    3.28274100    0.89422000
 H                  1.43632700    3.35024400    1.53261300
 C                  3.92380600    2.00402400   -1.09964500
 H                  2.23143800    1.06465600   -2.01784300
 C                  4.38989300    2.79887200   -0.05045700
 H                  3.83429800    3.90105600    1.71608200
 H                  4.62063000    1.61654900   -1.83671500
 H                  5.44614900    3.03594700    0.02949200
 C                 -2.48821100   -1.93541200    1.53631500
 C                 -3.10940400   -3.23303600    1.95161900
 H                 -2.43739200   -4.05971400    1.73211400
 H                 -3.31856800   -3.20626600    3.02514400
 H                 -4.06042700   -3.37934900    1.43264400
 H                 -0.33537900    2.37287300    0.49296100
 O                 -0.58055600    0.91843700    2.14877600
 C                 -0.69119900    0.40264400    3.33439000
 O                 -0.28836300   -0.71752700    3.66742800
 C                 -1.39590000    1.30348100    4.33355300
 H                 -1.27305000    0.92665500    5.34929000
 H                 -1.02306500    2.32800400    4.27052400
 H                 -2.46440300    1.32892800    4.09564100
 H                 -4.10058500   -1.01224500    2.04934100
 
62
TS4-2y   SCF Done:  E(RM06) =  -1751.0489002
 C                  0.81770500   -4.71502300   -0.40515300
 C                  0.65813400   -3.60708100   -1.23237100
 C                  0.79909100   -2.30739600   -0.72986800
 C                  1.03804800   -2.13868500    0.65737800
 C                  1.20862600   -3.26196600    1.47640100
 C                  1.11447900   -4.54495600    0.95046300
 H                  0.72542100   -5.71447200   -0.81916600
 H                  0.45448100   -3.74318400   -2.29003000
 H                  1.39293300   -3.11875600    2.53481900
 H                  1.25715300   -5.40783400    1.59249300
 C                  0.96794800   -0.79887900    1.32785700
 O                  1.07692500   -0.69444300    2.54590200
 N                  0.67283200    0.30121600    0.50366900
 C                  0.82652700    1.62040800    0.97201000
 C                 -0.03667900    2.56570700    0.34057600
 C                  1.79920500    2.08282800    1.84591500
 C                  0.14017000    3.96095500    0.55301900
 C                  1.93374800    3.46358000    2.09827500
 H                  2.46800200    1.38524700    2.33125800
 C                 -1.75936400    2.94282300   -1.18093300
 C                 -0.68870100    4.84543300   -0.18165100
 C                  1.13857500    4.39074700    1.46214900
 H                  2.69785800    3.79455400    2.79399300
 C                 -1.61415100    4.33680400   -1.05984800
 H                 -2.51790700    2.51468300   -1.82314200
 H                 -0.57550100    5.91639600   -0.04808000
 H                  1.26960100    5.45309700    1.63969000
 H                 -2.25313100    4.98582200   -1.64682300
 N                 -1.01383600    2.08323500   -0.49891500
 Co                -1.37904000    0.18810400   -0.23280800
 O                 -2.93112000   -2.81148800   -0.59528800
 O                 -1.85480700   -1.46630400    0.78043000
 C                  0.66574500   -1.09948700   -1.56613000
 C                 -0.60930800   -0.71622400   -2.03259100
 H                 -1.35296900   -1.48253000   -2.23142400
 C                  1.50535200    0.00506200   -1.18446700
 H                 -0.67961400    0.15017500   -2.68753700
 C                 -2.48964500   -2.50200300    0.61930100
 C                 -2.80181800   -3.43422300    1.74627100
 H                 -2.32100500   -3.09255100    2.65976700
 H                 -3.88528400   -3.47117200    1.89484900
 H                 -2.46770600   -4.44592300    1.50331000
 H                  1.19172200    0.94574600   -1.62566700
 C                  2.98044900   -0.01987100   -1.00116700
 C                  3.75776200   -1.19161400   -0.97255800
 C                  3.64806600    1.21559300   -0.91787500
 C                  5.14087500   -1.12494200   -0.83823200
 H                  3.28890400   -2.16093100   -1.07679500
 C                  5.03189700    1.28096500   -0.77666300
 H                  3.07537500    2.13481300   -0.97818800
 C                  5.78429900    0.10908800   -0.73011400
 H                  5.72043400   -2.04264500   -0.82572900
 H                  5.52163400    2.24747700   -0.71312400
 H                  6.86368500    0.15503800   -0.62606800
 O                 -3.15328300    0.29653900   -0.99313500
 C                 -4.14511400    0.58166800   -0.21966700
 O                 -4.04708000    0.79966300    1.00005600
 C                 -5.49267400    0.67976800   -0.91095000
 H                 -5.56038500   -0.00504400   -1.75787900
 H                 -6.30195600    0.48178700   -0.20664800
 H                 -5.61949800    1.69802100   -1.29426600
 H                 -3.41170400   -3.65398200   -0.60705800
 
62
TS3A-2y   SCF Done:  E(RM06) =  -1751.0460013
 C                  3.21939600   -3.38195200   -1.12504000
 C                  2.26586600   -2.74910600   -0.32490300
 C                  1.61641900   -1.61038100   -0.79502900
 C                  1.91739800   -1.11851000   -2.07293700
 C                  2.86724700   -1.75689200   -2.87419100
 C                  3.51804700   -2.89228000   -2.39988600
 H                  3.72868000   -4.26577800   -0.75221100
 H                  2.03556100   -3.14844300    0.65671200
 H                  3.09073000   -1.35305100   -3.85687600
 H                  4.25497200   -3.39560000   -3.01737300
 C                  1.23275700    0.12881100   -2.50414300
 O                  1.37934500    0.62214800   -3.63497200
 N                  0.48612400    0.64180700   -1.49321200
 C                 -0.11194700    1.89504300   -1.49643000
 C                 -0.51237500    2.34257300   -0.20106900
 C                 -0.34597600    2.73384200   -2.58039800
 C                 -1.12869400    3.60890900   -0.01575900
 C                 -0.95994900    3.99154100   -2.39123800
 H                 -0.05784600    2.42250200   -3.57255400
 C                 -0.63357400    1.85532800    2.06813100
 C                 -1.48855700    3.96769200    1.30608700
 C                 -1.34601500    4.43460900   -1.14729000
 H                 -1.12737600    4.61794700   -3.26170100
 C                 -1.23774700    3.09827700    2.33941400
 H                 -0.43312000    1.15593100    2.86629900
 H                 -1.96106800    4.92790300    1.48768300
 H                 -1.81482800    5.40396700   -1.01544700
 H                 -1.49968400    3.34333000    3.36179400
 N                 -0.28263200    1.48992700    0.84655700
 Co                 0.58616200   -0.22573200    0.21922100
 O                  0.63390800   -1.23442700    1.90313600
 O                  1.62506000    0.15312000    3.37827500
 C                 -1.30955200   -0.96479200   -0.02358700
 C                 -0.56814500   -1.99826800   -0.51612700
 H                 -0.54127600   -2.18119300   -1.58482500
 C                 -2.49949000   -0.45865100    0.25128800
 H                 -2.59108200    0.54206900    0.65754200
 H                 -0.32365900   -2.83919800    0.12220400
 C                 -3.78108900   -1.16484300    0.04640900
 C                 -4.97229300   -0.48572400    0.35197400
 C                 -3.87255400   -2.47824500   -0.44417500
 C                 -6.21164800   -1.09521900    0.17199500
 H                 -4.92233600    0.53053100    0.73156500
 C                 -5.11090700   -3.08559400   -0.62361300
 H                 -2.97221700   -3.03327300   -0.68689800
 C                 -6.28721200   -2.39830600   -0.31725000
 H                 -7.11864500   -0.55011800    0.41421900
 H                 -5.15877600   -4.10142000   -1.00342700
 H                 -7.25154000   -2.87601700   -0.45779800
 C                  1.12759300   -0.93466000    3.05938600
 C                  1.05330500   -2.07257900    4.06571200
 H                  1.71159100   -2.88775100    3.75054400
 H                  1.36015500   -1.73375400    5.05552900
 H                  0.03833300   -2.47494000    4.11434600
 O                  2.35983800    0.84610500    0.46605100
 C                  3.48646900    0.65599200    0.91168000
 O                  3.82858200   -0.54463400    1.35583400
 H                  4.74404800   -0.57223300    1.67479300
 C                  4.51133400    1.74611600    0.97579200
 H                  5.42772100    1.42838100    0.47141400
 H                  4.12833700    2.65318900    0.51411500
 H                  4.76000400    1.94477400    2.02257000
 
62
IN6A-2y   SCF Done:  E(RM06) =  -1751.090586
 C                 -0.52843400    4.64326300   -1.15855300
 C                  0.46275300    3.66849800   -1.08344900
 C                  0.20252700    2.33731800   -1.43211400
 C                 -1.09589900    2.00324500   -1.86607900
 C                 -2.08063100    2.99354000   -1.97120400
 C                 -1.80608800    4.30663100   -1.60834000
 H                 -0.30079800    5.66684900   -0.87808500
 H                  1.46274100    3.94359200   -0.76139500
 H                 -3.06642900    2.71942900   -2.33228200
 H                 -2.58004400    5.06414800   -1.67819400
 C                 -1.45104000    0.59791800   -2.26355000
 O                 -2.08992200    0.39484400   -3.31086500
 N                 -1.03118500   -0.34955800   -1.39654400
 C                 -1.12545400   -1.71926400   -1.62038500
 C                 -0.69376100   -2.49432400   -0.50617100
 C                 -1.54289700   -2.40088200   -2.75821200
 C                 -0.67731000   -3.91211900   -0.53558900
 C                 -1.52460200   -3.81332000   -2.79067400
 H                 -1.88215800   -1.85097900   -3.62203000
 C                  0.11948000   -2.44793700    1.68281800
 C                 -0.23126300   -4.58042000    0.62970800
 C                 -1.10725400   -4.56604600   -1.71717200
 H                 -1.85534200   -4.30928800   -3.69763900
 C                  0.16117100   -3.85298500    1.72805700
 H                  0.41587100   -1.85287400    2.53386400
 H                 -0.20424000   -5.66515800    0.64402000
 H                 -1.10340200   -5.64993000   -1.75644500
 H                  0.50454000   -4.33600800    2.63455900
 N                 -0.29065600   -1.80106300    0.60296800
 Co                -0.48817600    0.07350300    0.41773400
 O                 -2.89410600    2.01932200    1.33218300
 O                 -2.58981800   -0.11882900    0.91070800
 C                  1.30742500    0.37250400   -0.21315200
 C                  1.33205700    1.31675700   -1.39518700
 H                  1.31382200    0.73635900   -2.32469800
 C                  2.37656800   -0.13680100    0.41253200
 H                  2.20603400   -0.74181200    1.30001900
 H                  2.27812900    1.86629400   -1.39349400
 C                  3.81264200    0.06425400    0.11547500
 C                  4.72121400    0.07811400    1.19048100
 C                  4.33345800    0.20879100   -1.18247800
 C                  6.08437800    0.26578600    0.98325500
 H                  4.34530500   -0.05146600    2.20145900
 C                  5.69987500    0.39171900   -1.39021000
 H                  3.67536200    0.14684900   -2.04093200
 C                  6.58147100    0.42907300   -0.31072600
 H                  6.76100500    0.28129400    1.83233800
 H                  6.07689100    0.49591100   -2.40314800
 H                  7.64456100    0.57273200   -0.47594400
 C                 -3.35354000    0.76811600    1.26085100
 C                 -4.78407300    0.53028800    1.62792500
 H                 -4.93252400    0.78501700    2.68146400
 H                 -5.43822200    1.17532400    1.03537400
 H                 -5.04599200   -0.51279000    1.46533300
 O                 -0.00585400    0.78120600    2.13321300
 C                 -0.54537600    0.61035200    3.30123900
 O                 -1.28960400   -0.32509400    3.61419800
 C                 -0.16580700    1.68122500    4.30841800
 H                 -0.50475100    2.65883100    3.95406800
 H                 -0.61258500    1.47544200    5.28118900
 H                  0.92122100    1.73299600    4.41147100
 H                 -3.58047100    2.64764700    1.60477500
 
62
TS4A-2y   SCF Done:  E(RM06) =  -1751.0561172
 C                  4.35578700    2.40212200    1.55511500
 C                  3.26981800    2.47160500    0.69071400
 C                  2.11623800    1.70759400    0.90898900
 C                  2.07716600    0.86258500    2.02325800
 C                  3.17602400    0.79692800    2.89682800
 C                  4.31113800    1.55808200    2.66801100
 H                  5.23804200    3.00435400    1.36244600
 H                  3.30950200    3.13129700   -0.17105700
 H                  3.12149300    0.13496400    3.75249500
 H                  5.15559100    1.49597600    3.34619300
 C                  0.90032900    0.02823000    2.36258800
 O                  0.81541500   -0.51366200    3.46146700
 N                 -0.11694500   -0.12518500    1.40657300
 C                 -1.38602400   -0.56331700    1.89280900
 C                 -2.08766600   -1.46244800    1.06038500
 C                 -1.99038200   -0.11498900    3.05053300
 C                 -3.37158400   -1.94897900    1.42335500
 C                 -3.26279400   -0.59934100    3.42322100
 H                 -1.48909800    0.60062700    3.68911900
 C                 -2.11822800   -2.61274000   -0.95157700
 C                 -4.00446400   -2.84132900    0.52350400
 C                 -3.94215200   -1.50551400    2.64035800
 H                 -3.70570300   -0.24265000    4.34687000
 C                 -3.37645300   -3.17114400   -0.65277600
 H                 -1.62688800   -2.82688500   -1.89053600
 H                 -4.98131000   -3.24512100    0.76870100
 H                 -4.91759700   -1.87729400    2.93555100
 H                 -3.83447200   -3.84289100   -1.36866200
 N                 -1.48735000   -1.79209100   -0.12519300
 Co                 0.29669900   -1.01568400   -0.33816700
 O                  1.60880000   -3.41078000   -1.85223700
 O                  0.37245900   -1.57079300   -2.20499700
 C                 -0.18460100    0.90578300   -0.04572800
 C                  0.97223200    1.87903400   -0.05774000
 H                  0.56801600    2.88512400    0.10980900
 C                 -1.43911600    1.28437200   -0.45692900
 H                 -2.24940000    0.58571300   -0.29444400
 H                  1.39227200    1.89986900   -1.06709000
 C                 -1.89830800    2.52246400   -1.08288100
 C                 -3.28306100    2.81532400   -1.00337600
 C                 -1.10352500    3.43576700   -1.81383500
 C                 -3.82771700    3.95716200   -1.57556200
 H                 -3.93209500    2.12813900   -0.46768000
 C                 -1.65438900    4.58125600   -2.38535900
 H                 -0.05372600    3.23632600   -1.97976500
 C                 -3.01519200    4.85973400   -2.26721400
 H                 -4.89327900    4.14630500   -1.48151400
 H                 -1.00970100    5.25558600   -2.94201300
 H                 -3.43798100    5.75333300   -2.71515700
 C                  1.02464000   -2.60982900   -2.60185700
 C                  1.07303200   -2.79720100   -4.10839400
 H                  1.85560400   -2.14983200   -4.51870100
 H                  1.31417700   -3.82983800   -4.36301500
 H                  0.13027800   -2.50782500   -4.57649700
 O                  2.28665300   -0.92964300   -0.26284500
 C                  3.19377900   -0.73383300   -1.06492800
 O                  2.94827000   -0.02255100   -2.15921900
 H                  3.73493800    0.07584900   -2.71799000
 C                  4.56827900   -1.28754600   -0.87298900
 H                  5.32659700   -0.52675000   -1.07020000
 H                  4.67958900   -1.67807700    0.13598800
 H                  4.71474200   -2.10146400   -1.59046600
 
67
2IN6   SCF Done:  E(RM06) =  -2170.1206952
 C                  3.11878000    4.00494800   -0.69865700
 C                  2.89760900    2.69706600   -1.15146100
 C                  2.48961200    1.71549100   -0.25237800
 C                  2.32020300    2.05269200    1.09822100
 C                  2.53851600    3.35400000    1.55257100
 C                  2.93997000    4.33401100    0.64617200
 H                  3.43671900    4.76879900   -1.40259100
 H                  3.05058700    2.46654000   -2.20111300
 H                  2.39596200    3.58980900    2.60314400
 H                  3.11659900    5.34980100    0.98519800
 C                  1.89880200    0.94451800    1.99920600
 O                  1.66668500    1.08925400    3.20627200
 N                  1.79324000   -0.22246600    1.29695500
 C                  1.46754400   -1.47395900    1.81160000
 C                  1.34522900   -2.49264500    0.81577000
 C                  1.25242900   -1.82880800    3.13686000
 C                  1.00872000   -3.82771400    1.15966600
 C                  0.92255500   -3.16068900    3.47523700
 H                  1.33026100   -1.08354000    3.91367900
 C                  1.44515300   -3.00903300   -1.44939300
 C                  0.89787700   -4.75919200    0.09923100
 C                  0.79963800   -4.14775600    2.52507700
 H                  0.76125500   -3.39899100    4.52178900
 C                  1.11138400   -4.35246600   -1.19725500
 H                  1.62511900   -2.65976200   -2.45991400
 H                  0.64217900   -5.79030800    0.32170000
 H                  0.54196400   -5.16489300    2.80042500
 H                  1.02912600   -5.04407400   -2.02715300
 N                  1.56025600   -2.11437700   -0.48110400
 Co                 2.09742400   -0.14546800   -0.56407100
 O                  2.65488300   -0.15321900   -2.49784400
 O                  3.94459600   -0.54846100   -0.82205400
 C                 -0.99527900    0.94664100   -2.21568300
 C                 -0.55392600    1.99850000   -2.84028800
 H                  0.41281900    2.43485600   -2.60499500
 C                 -1.46354200   -0.10144600   -1.59290700
 H                 -1.14584000    2.47680800   -3.61690000
 C                  3.81906800   -0.45641600   -2.09742000
 C                  4.97787400   -0.66626500   -3.00516600
 H                  4.63527400   -0.98113800   -3.99090500
 H                  5.51578100    0.28146900   -3.11068000
 H                  5.66534000   -1.40174900   -2.58587400
 H                 -1.27442300   -1.10625300   -1.97047700
 P                 -2.43306700   -0.05221000   -0.05875400
 O                 -1.81319800   -0.90790000    1.02783700
 C                 -4.09845200   -0.64638600   -0.51197400
 C                 -4.88187300   -1.23103600    0.49266500
 C                 -4.60891700   -0.53617000   -1.81120300
 C                 -6.16266000   -1.69223200    0.19940000
 H                 -4.49005200   -1.33244300    1.49922100
 C                 -5.89147000   -1.00061800   -2.09916600
 H                 -4.00931500   -0.09759300   -2.60135100
 C                 -6.66886400   -1.57660200   -1.09548500
 H                 -6.76379500   -2.14483800    0.98124300
 H                 -6.27998300   -0.91553200   -3.10878500
 H                 -7.66661700   -1.93818600   -1.32244400
 C                 -2.57979500    1.69375100    0.44756200
 C                 -1.83817700    2.12695600    1.55366000
 C                 -3.40498200    2.59963600   -0.23188800
 C                 -1.92326800    3.45329200    1.97425600
 H                 -1.20031200    1.43332000    2.09029800
 C                 -3.48337800    3.92401500    0.19144000
 H                 -3.99220200    2.27720000   -1.08506000
 C                 -2.74384900    4.35175000    1.29450400
 H                 -1.34849300    3.78085800    2.83424200
 H                 -4.12569200    4.62066200   -0.33737900
 H                 -2.81008900    5.38346900    1.62463400
 
67
2TS3   SCF Done:  E(RM06) =  -2170.1250482
 C                 -2.31532100   -4.44146200    0.55729600
 C                 -1.93713500   -3.41266700   -0.30499100
 C                 -1.48450200   -2.19982300    0.21692300
 C                 -1.45740100   -2.01332900    1.60922500
 C                 -1.81541800   -3.05287700    2.47079000
 C                 -2.23344900   -4.27134300    1.94323900
 H                 -2.66935600   -5.38287100    0.14812700
 H                 -1.97241300   -3.57313200   -1.37713200
 H                 -1.79212100   -2.88769500    3.54326600
 H                 -2.51446000   -5.08271800    2.60677200
 C                 -1.21484400   -0.63340700    2.11573500
 O                 -1.09073900   -0.36198700    3.31903300
 N                 -1.23858800    0.25609600    1.08894000
 C                 -1.38017300    1.63384800    1.20393800
 C                 -1.51843100    2.29625600   -0.05271600
 C                 -1.42697100    2.40800300    2.35687400
 C                 -1.66596800    3.70432700   -0.14141200
 C                 -1.59287300    3.80833100    2.26734000
 H                 -1.32915500    1.93964900    3.32407300
 C                 -1.59518500    2.05214300   -2.36487000
 C                 -1.77434900    4.26130300   -1.43887400
 C                 -1.70359800    4.45770700    1.05878200
 H                 -1.62619700    4.38035700    3.18923500
 C                 -1.73487800    3.44152000   -2.54165700
 H                 -1.56515900    1.38082500   -3.21485900
 H                 -1.88614700    5.33510400   -1.54985300
 H                 -1.82430500    5.53456600    1.00848100
 H                 -1.81068600    3.84029200   -3.54604400
 N                 -1.49947100    1.50376700   -1.16601800
 Co                -1.40364800   -0.42333700   -0.67983600
 O                 -2.03235500   -1.06094300   -2.46428900
 O                 -3.42737500   -0.53019100   -0.89424600
 C                  0.49923000   -1.81010800   -0.75211500
 C                  1.03378100   -2.99491700   -0.59403900
 H                  0.58070000   -3.84186400   -0.10280500
 C                  0.60901800   -0.50266900   -1.14998400
 H                  2.03793200   -3.12215700   -0.99872200
 C                 -3.24672700   -0.92883600   -2.08759100
 C                 -4.38148800   -1.23906000   -3.00584500
 H                 -4.24443000   -0.71788700   -3.95607600
 H                 -4.39032100   -2.31269300   -3.21606900
 H                 -5.33246400   -0.95254200   -2.55824300
 H                  0.45544300   -0.30359500   -2.21139900
 P                  1.93141100    0.58990400   -0.48590500
 O                  1.68716200    2.04334500   -0.83874800
 C                  3.46417100   -0.03968200   -1.26964600
 C                  4.69456900    0.30595100   -0.69059500
 C                  3.45208300   -0.74525400   -2.48003700
 C                  5.88871600   -0.05440400   -1.30902000
 H                  4.72460000    0.85525100    0.24431600
 C                  4.65068100   -1.10657800   -3.09385600
 H                  2.51571800   -1.02028800   -2.95156400
 C                  5.86868100   -0.76280500   -2.51049000
 H                  6.83417100    0.21658200   -0.85053100
 H                  4.62981000   -1.65728000   -4.02857800
 H                  6.80005000   -1.04578300   -2.99026900
 C                  2.16075100    0.34485900    1.30579000
 C                  1.96685800    1.44755300    2.14541100
 C                  2.57500400   -0.87728400    1.85570500
 C                  2.16324200    1.32486100    3.51986200
 H                  1.66687000    2.40021600    1.72626500
 C                  2.75961500   -0.99605200    3.23060400
 H                  2.76814700   -1.73196700    1.21947500
 C                  2.55209700    0.10314100    4.06435700
 H                  2.00897600    2.18510100    4.16279300
 H                  3.07481300   -1.94622000    3.64918000
 H                  2.70147000    0.00796600    5.13505100
 
67
2IN7   SCF Done:  E(RM06) =  -2170.1701256
 C                  0.80433000    5.14855200   -0.92583100
 C                  1.27363200    3.83867800   -0.89585200
 C                  0.40984800    2.75987100   -1.12458100
 C                 -0.94761400    3.01865000   -1.38811000
 C                 -1.40498200    4.34277500   -1.44439800
 C                 -0.54084400    5.40254100   -1.20048300
 H                  1.48900500    5.97096400   -0.74505500
 H                  2.32376900    3.64371500   -0.70369700
 H                 -2.44718400    4.52904400   -1.68037400
 H                 -0.90979900    6.42243700   -1.23113800
 C                 -1.92314400    1.92263700   -1.71209100
 O                 -2.69413000    2.07119500   -2.67381800
 N                 -1.89043100    0.84357000   -0.89477700
 C                 -2.63371600   -0.31713900   -1.11899200
 C                 -2.47534300   -1.28902100   -0.09090800
 C                 -3.46300300   -0.64328800   -2.18642000
 C                 -3.12618500   -2.54813600   -0.13012100
 C                 -4.11323900   -1.89750600   -2.22946800
 H                 -3.61679200    0.06363900   -2.98583200
 C                 -1.44428600   -1.79801900    1.94812200
 C                 -2.88654500   -3.43714400    0.94461600
 C                 -3.96315300   -2.83739200   -1.23618700
 H                 -4.75188800   -2.11287300   -3.08007500
 C                 -2.05264300   -3.06451500    1.97246100
 H                 -0.78785900   -1.46796700    2.73964000
 H                 -3.36622100   -4.41035700    0.94652100
 H                 -4.47270800   -3.79350100   -1.28298800
 H                 -1.85115700   -3.72378300    2.80760100
 N                 -1.65094700   -0.95376000    0.94789000
 Co                -1.05976200    0.83703600    0.85434800
 O                 -0.63688000    1.04626300    2.76025300
 O                 -2.68979200    1.49392500    2.16669800
 C                  0.95438000    1.35774300   -1.11736500
 C                  1.49666500    0.87332100   -2.24256300
 H                  1.53501100    1.47919500   -3.14229300
 C                  0.83662700    0.68267300    0.20291100
 H                  1.92038500   -0.11963600   -2.31971600
 C                 -1.81540900    1.45381300    3.07568200
 C                 -2.10746900    1.83635200    4.49191300
 H                 -2.20286500    0.92618900    5.09239900
 H                 -1.28187500    2.41931700    4.90434900
 H                 -3.03734000    2.40058100    4.55718500
 H                  1.12368800    1.40518300    0.98176000
 P                  1.84752000   -0.76846000    0.68573700
 C                  1.49215100   -2.27855400   -0.27888400
 C                  2.17003900   -3.44290100    0.11856100
 C                  0.57760500   -2.34857800   -1.33515800
 C                  1.94324200   -4.64863800   -0.53773700
 H                  2.87636700   -3.41000100    0.94171700
 C                  0.35375100   -3.55957600   -1.99092600
 H                  0.03555100   -1.46886400   -1.65606700
 C                  1.03482900   -4.70834200   -1.59541100
 H                  2.47445100   -5.54099200   -0.22298100
 H                 -0.35777100   -3.60146600   -2.80900000
 H                  0.85815100   -5.64870900   -2.10762500
 C                  3.58436200   -0.30634100    0.31324200
 C                  4.20790200    0.58947300    1.19490900
 C                  4.30528800   -0.80737600   -0.77669600
 C                  5.52897300    0.97716100    0.98586700
 H                  3.66691900    0.97535100    2.05275800
 C                  5.62918000   -0.41968800   -0.98048200
 H                  3.84445900   -1.50575900   -1.46580900
 C                  6.24152500    0.47312600   -0.10246800
 H                  6.00254800    1.66863200    1.67531100
 H                  6.18162300   -0.81892100   -1.82493600
 H                  7.27228900    0.77249700   -0.26300000
 O                  1.70694200   -1.02475000    2.17851700
 
67
2TS4   SCF Done:  E(RM06) =  -2170.1225891
 C                 -1.80886000    4.15016700    0.66157500
 C                 -1.38589200    3.26259200   -0.32692300
 C                 -0.71087300    2.09004800    0.01416700
 C                 -0.45564900    1.80448600    1.36984400
 C                 -0.88814200    2.69965900    2.35118300
 C                 -1.56209300    3.86713800    2.00270800
 H                 -2.33297700    5.05810900    0.38167400
 H                 -1.58790000    3.47723400   -1.37075500
 H                 -0.68121100    2.47747200    3.39078500
 H                 -1.89002800    4.55298100    2.77641700
 C                  0.29356400    0.58750900    1.83318500
 O                  0.45564200    0.38408600    3.03470200
 N                  0.81202600   -0.26699700    0.86858000
 C                  1.51954300   -1.42974700    1.26315900
 C                  2.72598500   -1.66945700    0.55901600
 C                  1.13733000   -2.31458100    2.25651600
 C                  3.52667100   -2.80818100    0.84802900
 C                  1.93448000   -3.43828200    2.55369600
 H                  0.22637000   -2.14861900    2.81283900
 C                  4.20889900   -0.94151500   -1.07538700
 C                  4.71127300   -2.98179800    0.09120400
 C                  3.10075000   -3.69332800    1.86683300
 H                  1.60896500   -4.11476200    3.33675700
 C                  5.04554700   -2.05329500   -0.86474500
 H                  4.45872600   -0.18018600   -1.80200500
 H                  5.34215400   -3.84460800    0.27822100
 H                  3.70170700   -4.56752300    2.09383500
 H                  5.94585500   -2.15312200   -1.45903100
 N                  3.08502100   -0.75573800   -0.39607400
 Co                 1.76835600    0.62829200   -0.70367600
 O                  3.18549300    1.72718500   -1.45366300
 O                  2.50106600    3.57089300   -0.37269300
 C                 -0.23234200    1.15198900   -1.03006500
 C                  0.48452700    1.57387700   -2.13683600
 H                  0.65999000    2.63038900   -2.29540700
 C                 -0.30827600   -0.27898400   -0.77504100
 H                  0.65343000    0.91690300   -2.98241000
 C                  3.28850200    2.97025600   -1.12023100
 C                  4.49274600    3.67834700   -1.71509900
 H                  5.41132100    3.24472700   -1.30837500
 H                  4.52062500    3.53923100   -2.79887600
 H                  4.47056400    4.74347100   -1.48436400
 H                  0.19034000   -0.88146700   -1.53825500
 P                 -1.76390800   -1.32124900   -0.27908500
 C                 -2.80259300   -0.55799000    1.01027700
 C                 -2.74441700   -1.11153400    2.29626800
 C                 -3.68435700    0.50059900    0.75247000
 C                 -3.54421500   -0.59815000    3.31513000
 H                 -2.08680200   -1.94827000    2.49898300
 C                 -4.47963100    1.00940700    1.77481100
 H                 -3.76000700    0.93087000   -0.23837600
 C                 -4.40820600    0.46406900    3.05730300
 H                 -3.49192000   -1.03144300    4.30841800
 H                 -5.15896100    1.82966400    1.56808700
 H                 -5.03131900    0.86253000    3.85142100
 C                 -2.72179400   -1.38290800   -1.83673000
 C                 -3.16396500   -2.64922200   -2.24313500
 C                 -3.01831900   -0.26197300   -2.62500900
 C                 -3.90570000   -2.78842200   -3.41423400
 H                 -2.92646800   -3.52248100   -1.64603400
 C                 -3.75798600   -0.40883400   -3.79608200
 H                 -2.67599200    0.72495900   -2.33689700
 C                 -4.20329200   -1.67014100   -4.19117000
 H                 -4.24662900   -3.77213800   -3.71993000
 H                 -3.98281400    0.46344700   -4.40089500
 H                 -4.77826300   -1.78100300   -5.10476700
 O                 -1.29524500   -2.69756200    0.13000300
 
67
2IN8   SCF Done:  E(RM06) =  -2170.1574283
 C                  1.17832900    3.91787100   -1.18819800
 C                  0.99642900    3.12292700   -0.06288800
 C                  0.50328200    1.81981600   -0.19497400
 C                  0.16538100    1.34148900   -1.48305900
 C                  0.35608600    2.15013400   -2.60960800
 C                  0.86781100    3.43179300   -2.46388200
 H                  1.57464700    4.92184300   -1.07591800
 H                  1.25655400    3.49885900    0.92043200
 H                  0.08193300    1.77061200   -3.58710000
 H                  1.01917800    4.05776800   -3.33643600
 C                 -0.50370200    0.03351400   -1.63891900
 O                 -0.96287300   -0.38568400   -2.68626900
 N                 -0.66080500   -0.73122600   -0.41681100
 C                 -1.46963200   -1.93142400   -0.53943500
 C                 -2.84616100   -1.76299300   -0.24187900
 C                 -1.00089300   -3.13892100   -0.99694100
 C                 -3.74322200   -2.84988600   -0.42890900
 C                 -1.88777700   -4.22794900   -1.15446200
 H                  0.04851800   -3.25753200   -1.22809600
 C                 -4.56765700   -0.37972300    0.48615400
 C                 -5.11274300   -2.63420300   -0.13638900
 C                 -3.22830400   -4.08836500   -0.88727900
 H                 -1.49732700   -5.17662200   -1.50572000
 C                 -5.51843900   -1.40110100    0.31127900
 H                 -4.85516700    0.59432700    0.85923500
 H                 -5.82130900   -3.44500100   -0.26870600
 H                 -3.91094900   -4.92091300   -1.02207200
 H                 -6.55715200   -1.19618900    0.54156100
 N                 -3.27480600   -0.54227400    0.23036000
 Co                -1.82141900    0.66476600    0.62736800
 O                 -3.01723200    1.94447000    1.45606500
 O                 -2.38206400    3.64359500    0.13530300
 C                  0.27338900    0.91118300    0.93845400
 C                 -0.25952700    1.26733900    2.14829800
 H                 -0.44757600    2.30650200    2.39175100
 C                  0.41413100   -0.57268400    0.62059100
 H                 -0.31780800    0.55656400    2.96411200
 C                 -3.08158600    3.16327000    1.04282200
 C                 -4.13048800    4.02266900    1.72733800
 H                 -5.07348700    3.93527600    1.17687500
 H                 -4.31138900    3.70071700    2.75413300
 H                 -3.83235900    5.07216800    1.71349800
 H                  0.07456600   -1.15363600    1.47704100
 P                  2.11776000   -1.33051500    0.26063700
 C                  2.93594400   -0.50935800   -1.14522000
 C                  3.53902800    0.75276000   -1.05140400
 C                  2.96844100   -1.20326600   -2.36171600
 C                  4.16312900    1.31002200   -2.16316900
 H                  3.52751700    1.30082000   -0.11708000
 C                  3.59041100   -0.63737000   -3.47320900
 H                  2.51788700   -2.18602700   -2.43750600
 C                  4.18812500    0.61726800   -3.37473400
 H                  4.63334300    2.28436900   -2.08307000
 H                  3.61119200   -1.18057900   -4.41219800
 H                  4.67619200    1.05562300   -4.23922300
 C                  3.10184600   -0.99451900    1.76270600
 C                  4.49487400   -0.86365900    1.65971600
 C                  2.51232300   -1.02390600    3.03578400
 C                  5.27719400   -0.74115800    2.80545300
 H                  4.97597200   -0.86271900    0.68874900
 C                  3.29926800   -0.89728300    4.17779000
 H                  1.44344300   -1.15427600    3.15388600
 C                  4.68102700   -0.75190500    4.06530500
 H                  6.35329400   -0.63975400    2.71105900
 H                  2.83004500   -0.91610800    5.15579200
 H                  5.29146000   -0.65422200    4.95709300
 O                  1.95367500   -2.81520900   -0.00609000
 
81
2IN9   SCF Done:  E(RM06) =  -2627.0693223
 C                  1.77309600   -4.08572200    2.20976200
 C                  1.65767500   -3.50414000    0.95329400
 C                  1.17361800   -2.19511600    0.81274200
 C                  0.82500400   -1.47818600    1.97061100
 C                  0.93458600   -2.07461100    3.23207300
 C                  1.40621400   -3.37364000    3.35495900
 H                  2.15654700   -5.09697400    2.29856600
 H                  1.96491400   -4.06420900    0.07765800
 H                  0.64648400   -1.50571500    4.10750500
 H                  1.49428600   -3.83021300    4.33487400
 C                  0.30635500   -0.08665300    1.90722200
 O                 -0.10204400    0.48984400    2.91214400
 N                  0.26629700    0.52479100    0.66472000
 C                 -0.14780000    1.90247600    0.58831400
 C                 -1.15893800    2.32201600   -0.32359000
 C                  0.52656700    2.84748500    1.33624400
 C                 -1.29154900    3.72690000   -0.57219000
 C                  0.28519700    4.22455900    1.18763400
 H                  1.29275200    2.51857500    2.02534900
 C                 -2.69279200    1.88206300   -2.03315200
 C                 -2.11276600    4.15534200   -1.64092400
 C                 -0.58016800    4.66077800    0.21758800
 H                  0.83415000    4.93067400    1.80023200
 C                 -2.75940800    3.22900900   -2.41546800
 H                 -3.28913600    1.14590500   -2.55244300
 H                 -2.20131200    5.21752500   -1.84351700
 H                 -0.72164700    5.71878100    0.02466200
 H                 -3.36493600    3.50834300   -3.26836900
 N                 -1.97186900    1.44074100   -1.00851800
 O                 -4.28241700   -0.06738900   -0.92530600
 O                 -5.39106100   -1.16760000    0.71674900
 C                  1.00349300   -1.54492600   -0.49789300
 C                  0.86096200   -2.21864300   -1.64609800
 H                  0.87824700   -3.30161000   -1.68512300
 C                  0.97795000   -0.03576600   -0.50534200
 H                  0.71652600   -1.70405200   -2.58854800
 C                 -5.36066000   -0.49143500   -0.29983600
 C                 -6.61747200   -0.01354000   -1.00363500
 H                 -6.73792100    1.06089000   -0.83894000
 H                 -6.55024900   -0.18046100   -2.08011700
 H                 -7.48440700   -0.53535700   -0.59921200
 Co                -2.53032700   -0.39822900   -0.40021300
 O                 -2.58372000   -1.55787700    2.50291700
 O                 -2.84953800    0.33131000    1.30248700
 C                 -2.90504300   -0.37578500    2.40220000
 C                 -3.43890900    0.41106600    3.58043400
 H                 -3.08232600    1.44172800    3.56474300
 H                 -4.53172800    0.43238700    3.51572400
 H                 -3.15284000   -0.06943500    4.51611800
 O                 -2.24296800   -1.31531400   -2.12459400
 O                 -2.86060600   -2.33986100   -0.33458500
 C                 -2.55971400   -2.42150300   -1.57140600
 C                 -2.60026900   -3.70962400   -2.31061000
 H                 -3.64608000   -3.96563200   -2.50811600
 H                 -2.06966900   -3.62777500   -3.25858300
 H                 -2.17165800   -4.50545500   -1.69930600
 H                  0.44282000    0.29327000   -1.39754200
 P                  2.66589900    0.83025000   -0.82891500
 C                  3.67349500    0.93956600    0.69143400
 C                  4.17869100    2.20913900    1.00610400
 C                  3.97394300   -0.14543600    1.52648600
 C                  4.97322900    2.38871500    2.13608400
 H                  3.94628400    3.05418500    0.36852300
 C                  4.76944400    0.04049100    2.65492400
 H                  3.59318500   -1.13466300    1.30791000
 C                  5.26885300    1.30564600    2.96221600
 H                  5.35803500    3.37583900    2.37048600
 H                  4.99524900   -0.80558700    3.29551000
 H                  5.88555800    1.44642900    3.84397600
 C                  3.53932400   -0.19248600   -2.06647500
 C                  3.27885800    0.09681100   -3.41382500
 C                  4.44582200   -1.21005700   -1.74467800
 C                  3.91120600   -0.62754400   -4.42156400
 H                  2.59129200    0.89330500   -3.67605100
 C                  5.07797000   -1.92919700   -2.75683000
 H                  4.67546200   -1.44247400   -0.71201800
 C                  4.81025800   -1.64190000   -4.09478600
 H                  3.70460500   -0.39514200   -5.46116300
 H                  5.78304300   -2.71220600   -2.49776700
 H                  5.30567400   -2.20292900   -4.88059200
 O                  2.38363200    2.20999400   -1.39112400
 
59
2b   SCF Done:  E(RM06) =  -1795.826475
 C                 -1.54838700    5.30197200   -0.86311200
 C                 -0.47506100    4.43961000   -0.66827500
 C                 -0.65643100    3.05252800   -0.74789900
 C                 -1.93905200    2.55069400   -1.01444600
 C                 -3.01297900    3.42343500   -1.22186400
 C                 -2.82047600    4.79628300   -1.14419400
 H                 -1.39510400    6.37359000   -0.78712200
 H                  0.50345000    4.84171200   -0.43082900
 H                 -3.99175100    3.01164200   -1.43778700
 H                 -3.65563500    5.47197900   -1.29415800
 C                 -2.18000400    1.08821400   -1.10542300
 O                 -3.23531400    0.64007100   -1.55637900
 N                 -1.18544700    0.24159700   -0.65875400
 C                 -1.62496300   -1.11571400   -0.43529200
 C                 -2.39009800   -1.41438000    0.73372100
 C                 -1.37110600   -2.09280700   -1.36540700
 C                 -2.84219700   -2.75442800    0.92770000
 C                 -1.82478300   -3.41803900   -1.16625700
 H                 -0.82043000   -1.84254400   -2.26379900
 C                 -3.37834000   -0.71671500    2.68677000
 C                 -3.59538100   -3.02728500    2.09579100
 C                 -2.53909100   -3.74565500   -0.04153400
 H                 -1.60323200   -4.17080200   -1.91491800
 C                 -3.86519900   -2.01021400    2.97712100
 H                 -3.58700700    0.10209300    3.37146000
 H                 -3.95206000   -4.03668900    2.27631400
 H                 -2.88921600   -4.76090600    0.11755400
 H                 -4.43988500   -2.17927600    3.88073700
 N                 -2.66940200   -0.41607600    1.61589000
 C                  0.45157700    2.08474500   -0.58871700
 C                  1.68480000    2.38706000   -1.00295200
 H                  1.89001900    3.34683900   -1.46461200
 C                 -0.00520200    0.79107800    0.07577200
 H                  2.53147800    1.72371100   -0.90932700
 H                 -0.34851200    1.05678700    1.08659000
 P                  1.27853600   -0.53025300    0.52305600
 C                  1.88518900   -1.43545700   -0.94390700
 C                  2.25581000   -2.77095300   -0.73041800
 C                  1.99713500   -0.88961900   -2.22948600
 C                  2.74130100   -3.54249700   -1.78355800
 H                  2.15638200   -3.21051700    0.25559000
 C                  2.47808500   -1.66782200   -3.28022800
 H                  1.70117500    0.13357400   -2.42419600
 C                  2.85344200   -2.99244000   -3.05958300
 H                  3.02556200   -4.57449500   -1.60613800
 H                  2.55546700   -1.23754600   -4.27328800
 H                  3.22774300   -3.59511300   -3.88077800
 C                  2.68320400    0.36923400    1.26599100
 C                  2.44188500    1.18014600    2.38533200
 C                  3.99807800    0.17087100    0.82935600
 C                  3.50180500    1.79837700    3.04172500
 H                  1.43038300    1.32980500    2.74824300
 C                  5.05640600    0.78813700    1.49473100
 H                  4.20251400   -0.45834000   -0.02928900
 C                  4.81024600    1.60401900    2.59708100
 H                  3.30633100    2.42888400    3.90291000
 H                  6.07297900    0.62907800    1.15013400
 H                  5.63554000    2.08457800    3.11244100
 O                  0.68886800   -1.47596700    1.55103700

67
2IN6A   SCF Done:  E(RM06) =  -2170.1242323
 C                 -3.93791200    3.65920700    1.42864400
 C                 -3.12566200    2.54492700    1.67292900
 C                 -2.91489600    1.61067800    0.66253000
 C                 -3.52561100    1.79958600   -0.58480600
 C                 -4.33649300    2.91052500   -0.83081600
 C                 -4.54306300    3.84316800    0.18265900
 H                 -4.09923000    4.38757100    2.21857300
 H                 -2.66636400    2.42491600    2.64969200
 H                 -4.79747100    3.03335800   -1.80665700
 H                 -5.17059000    4.71091000    0.00594100
 C                 -3.26115500    0.75677500   -1.61228200
 O                 -3.74607100    0.77987800   -2.75370600
 N                 -2.43753300   -0.20734500   -1.11093900
 C                 -2.10663800   -1.40602000   -1.73190500
 C                 -1.42246800   -2.33079900   -0.88070300
 C                 -2.37103300   -1.79919400   -3.03888900
 C                 -1.04024100   -3.61918300   -1.34012100
 C                 -1.97980400   -3.07813900   -3.49361500
 H                 -2.87919700   -1.12402000   -3.70996400
 C                 -0.55005500   -2.73326900    1.23796500
 C                 -0.38636500   -4.46799100   -0.41333400
 C                 -1.33390300   -3.97968800   -2.67922700
 H                 -2.20448200   -3.34736100   -4.52088300
 C                 -0.14791500   -4.03080800    0.86817600
 H                 -0.36791200   -2.35627200    2.23806900
 H                 -0.08048500   -5.46138500   -0.72588000
 H                 -1.04501800   -4.95981200   -3.04331000
 H                  0.34716100   -4.66046900    1.59773100
 N                 -1.15854000   -1.91459400    0.39576900
 Co                -1.92752500   -0.05435000    0.71378600
 O                 -1.78068200   -0.13070100    2.71837400
 O                 -3.46642300   -0.86759400    1.59385700
 C                  0.64399400    0.49562500   -0.01524300
 C                 -0.16778400    1.49375900    0.27894100
 H                 -0.63947100    2.05781100   -0.51761200
 C                  1.54208000   -0.38770600   -0.32660900
 H                  1.34741500   -1.45607000   -0.34411100
 H                 -0.16563900    1.92479700    1.27523000
 C                 -2.91839300   -0.69555800    2.73799900
 C                 -3.59559000   -1.11248300    3.99694900
 H                 -4.23872800   -0.29406500    4.33655500
 H                 -4.22229800   -1.98767700    3.82256900
 H                 -2.86013400   -1.31818400    4.77499300
 P                  3.21545200    0.08842100   -0.89016700
 O                  3.48831800   -0.45236800   -2.27599300
 C                  3.30065100    1.90621600   -0.82785600
 C                  3.50929100    2.60279300    0.36930200
 C                  3.14367500    2.61430800   -2.02599700
 C                  3.55523100    3.99484700    0.36468200
 H                  3.64304400    2.06829900    1.30346200
 C                  3.19282500    4.00676700   -2.02401300
 H                  2.98980500    2.08088500   -2.95751200
 C                  3.39718000    4.69720100   -0.83023900
 H                  3.71920900    4.53038000    1.29401700
 H                  3.07290800    4.55017000   -2.95548700
 H                  3.43628800    5.78175000   -0.83068200
 C                  4.35885000   -0.58533300    0.35627900
 C                  5.67396400   -0.85838200   -0.04514400
 C                  3.97147600   -0.83164200    1.67894000
 C                  6.59024400   -1.36708300    0.87137100
 H                  5.98015200   -0.68004500   -1.07040000
 C                  4.89356800   -1.34237900    2.59095700
 H                  2.95550100   -0.63284800    2.00202300
 C                  6.20149300   -1.60917000    2.18908300
 H                  7.60670300   -1.57755800    0.55541200
 H                  4.58763000   -1.53472800    3.61405600
 H                  6.91672400   -2.00870200    2.90074900
 
67
2TS3A   SCF Done:  E(RM06) =  -2170.1304709
 C                 -3.46527100    3.83991900    1.07167200
 C                 -2.51922400    2.83846800    1.30229400
 C                 -2.38332300    1.79693700    0.38778300
 C                 -3.19073300    1.76541000   -0.75899900
 C                 -4.12804800    2.77457200   -0.98979500
 C                 -4.26298600    3.81517500   -0.07494900
 H                 -3.57367300    4.64759600    1.78925600
 H                 -1.89406500    2.88533500    2.18797300
 H                 -4.75127100    2.72606400   -1.87717700
 H                 -4.98801100    4.60321300   -0.24978300
 C                 -3.07059700    0.58263800   -1.65470500
 O                 -3.67845400    0.48017800   -2.73084800
 N                 -2.26081600   -0.35593500   -1.09713100
 C                 -2.10800400   -1.66458800   -1.54194700
 C                 -1.52829600   -2.52787900   -0.56516800
 C                 -2.45866500   -2.21049000   -2.76968800
 C                 -1.31978600   -3.90799500   -0.81917500
 C                 -2.24781800   -3.58498000   -3.02261300
 H                 -2.89414800   -1.58554300   -3.53442000
 C                 -0.64268600   -2.69766800    1.58076000
 C                 -0.74517300   -4.67672900    0.22233200
 C                 -1.69747100   -4.42693200   -2.08340100
 H                 -2.53414500   -3.97753100   -3.99308600
 C                 -0.41429700   -4.07631400    1.41437600
 H                 -0.37382300   -2.19348700    2.50109300
 H                 -0.56937800   -5.73637700    0.06746500
 H                 -1.54670400   -5.48043200   -2.29307000
 H                  0.02717000   -4.63936600    2.22769000
 N                 -1.18019600   -1.95455500    0.62773000
 Co                -1.56509500   -0.00508400    0.64340800
 O                 -1.18861600    0.23273000    2.56987000
 O                 -3.16741800   -0.38804300    1.93100300
 C                  0.27466900    0.33239800   -0.07008600
 C                 -0.21329100    1.61247200   -0.01679400
 H                 -0.46032900    2.12844100   -0.93691000
 C                  1.27300100   -0.48124700   -0.33974100
 H                  1.19505700   -1.56048500   -0.25321500
 H                  0.01683900    2.23605700    0.83904800
 C                 -2.38579400   -0.09806100    2.88515500
 C                 -2.82901100   -0.10167000    4.31102300
 H                 -3.15237900    0.90987900    4.57829300
 H                 -3.67103300   -0.77947200    4.45175000
 H                 -2.00421800   -0.37801000    4.96927000
 P                  2.86242500    0.08080700   -1.02185300
 O                  3.04644700   -0.35804200   -2.46170800
 C                  2.92856500    1.89606000   -0.85556600
 C                  3.13006900    2.52345000    0.38094000
 C                  2.77368300    2.67380500   -2.00952600
 C                  3.17184900    3.91329200    0.45888700
 H                  3.26010600    1.93444000    1.28242000
 C                  2.81706000    4.06451600   -1.92607200
 H                  2.62442000    2.19391900   -2.97036300
 C                  3.01505300    4.68452000   -0.69346900
 H                  3.33121300    4.39422900    1.41847400
 H                  2.69796800    4.66103100   -2.82462400
 H                  3.05073400    5.76733600   -0.63002700
 C                  4.13776200   -0.63202100    0.07110800
 C                  5.40738400   -0.87793600   -0.46881600
 C                  3.88442400   -0.94009600    1.41348200
 C                  6.41200200   -1.41967800    0.32922600
 H                  5.60792900   -0.65438900   -1.51130600
 C                  4.89344300   -1.48311700    2.20735800
 H                  2.90327300   -0.76489100    1.84156200
 C                  6.15622100   -1.72194600    1.66695800
 H                  7.39288700   -1.60883200   -0.09448200
 H                  4.69046100   -1.72325800    3.24591900
 H                  6.93946400   -2.14717200    2.28623700
 
67
2IN7A   SCF Done:  E(RM06) =  -2170.1685712
 C                 -1.73007700    4.83842400   -0.80275400
 C                 -0.85989100    3.77921600   -1.04044400
 C                 -1.33841900    2.48203900   -1.26626000
 C                 -2.73146700    2.26778100   -1.24181300
 C                 -3.60361700    3.34494300   -1.03370100
 C                 -3.10945000    4.62247600   -0.80331200
 H                 -1.33395300    5.83410500   -0.63107400
 H                  0.21054600    3.95824500   -1.07044400
 H                 -4.67341300    3.16507900   -1.04964600
 H                 -3.79329600    5.44679100   -0.62988300
 C                 -3.33095500    0.91171100   -1.48626400
 O                 -4.27912100    0.77604000   -2.27367400
 N                 -2.75642800   -0.07153500   -0.75794600
 C                 -3.05148000   -1.42852200   -0.86882800
 C                 -2.35309400   -2.22042300    0.08447000
 C                 -3.89632800   -2.07957900   -1.75767600
 C                 -2.49663400   -3.62916400    0.14804500
 C                 -4.03793000   -3.48530500   -1.70171300
 H                 -4.45036900   -1.51366200   -2.49085700
 C                 -0.85641900   -2.20818300    1.88054500
 C                 -1.76064900   -4.31101800    1.14596600
 C                 -3.36566000   -4.25532600   -0.78052200
 H                 -4.70588500   -3.96109400   -2.41237500
 C                 -0.95063400   -3.60453300    2.00495100
 H                 -0.23256400   -1.62148400    2.54136400
 H                 -1.84440500   -5.38981400    1.22642500
 H                 -3.49203000   -5.33189300   -0.74802500
 H                 -0.38005300   -4.09927900    2.78108600
 N                 -1.53307000   -1.54949000    0.95068000
 Co                -1.57938800    0.32537300    0.70395900
 O                 -0.66027900    0.79242300    2.35687900
 O                 -2.83896200    0.71470600    2.58344500
 C                 -0.06480000    0.44576000   -0.43833500
 C                 -0.34854500    1.37045700   -1.59493900
 H                 -0.73369200    0.77109700   -2.42684900
 C                  1.09231700   -0.13971500   -0.12758000
 H                  1.17113200   -0.79054800    0.73845800
 H                  0.58052200    1.82414300   -1.94654100
 C                 -1.71275200    0.92817100    3.09426500
 C                 -1.53736900    1.31020600    4.53303700
 H                 -1.20373800    0.43211300    5.09533800
 H                 -0.76969000    2.07947100    4.63479300
 H                 -2.47872700    1.66050500    4.95563000
 P                  2.65566000    0.02938200   -1.03343500
 O                  2.52800500    0.27135100   -2.52584100
 C                  3.60479900    1.36001500   -0.21144800
 C                  3.21467200    1.91514800    1.01305500
 C                  4.75953000    1.83616400   -0.84943700
 C                  3.97375600    2.93177800    1.59294500
 H                  2.31938100    1.56380000    1.51427400
 C                  5.51204100    2.85239100   -0.26749800
 H                  5.06807200    1.41910300   -1.80266400
 C                  5.12050900    3.40065900    0.95482400
 H                  3.66446000    3.35909400    2.54131000
 H                  6.40242100    3.21784100   -0.76881200
 H                  5.70765300    4.19379900    1.40650600
 C                  3.55782100   -1.52492200   -0.68877900
 C                  3.80250600   -2.40527000   -1.74824200
 C                  3.99903400   -1.85235000    0.60013700
 C                  4.47981900   -3.60271000   -1.52024200
 H                  3.46718800   -2.15370400   -2.74853300
 C                  4.67139500   -3.05119200    0.82385600
 H                  3.82754400   -1.17308700    1.42940700
 C                  4.91290400   -3.92699100   -0.23585400
 H                  4.66857300   -4.27997000   -2.34693400
 H                  5.01190900   -3.29942700    1.82394900
 H                  5.44073200   -4.85883100   -0.05961500
 
67
2TS4A   SCF Done:  E(RM06) =  -2170.1480406
 C                  4.60434900   -2.84157600   -1.71863000
 C                  3.25371600   -2.72372200   -1.41306100
 C                  2.65685700   -1.46989300   -1.23969000
 C                  3.45110500   -0.32640000   -1.38843200
 C                  4.81512900   -0.44848200   -1.70202100
 C                  5.39420800   -1.69741000   -1.86113200
 H                  5.04452400   -3.82592900   -1.84277900
 H                  2.64670800   -3.61715300   -1.30268600
 H                  5.40808100    0.45152000   -1.81512300
 H                  6.44996900   -1.78351600   -2.09509100
 C                  2.90152800    1.04445200   -1.27786600
 O                  3.51014200    2.01191800   -1.72166500
 N                  1.66016000    1.20414100   -0.63919400
 C                  0.99803800    2.46075200   -0.77923700
 C                  0.38157400    2.94772200    0.39223100
 C                  0.86235100    3.17432800   -1.95152700
 C                 -0.33795300    4.16957000    0.40015200
 C                  0.14997900    4.39518300   -1.95563600
 H                  1.30666600    2.81366100   -2.87004700
 C                 -0.06711300    2.55366200    2.63740400
 C                 -0.91530800    4.56803700    1.63094100
 C                 -0.43336400    4.89445500   -0.81247100
 H                  0.06594500    4.94319300   -2.88777200
 C                 -0.77319700    3.76791500    2.74083300
 H                  0.03662200    1.88935200    3.48691000
 H                 -1.46958200    5.49920600    1.68477600
 H                 -0.97415100    5.83460600   -0.82884200
 H                 -1.20511500    4.04456100    3.69476000
 N                  0.49052400    2.15982900    1.50280100
 Co                 1.50715600    0.53266500    1.22268600
 O                  1.15524700   -0.34190200    2.96570900
 O                  2.64251600   -1.09911300    1.58859900
 C                  0.58602200   -0.16152000   -0.34379500
 C                  1.17785100   -1.41177800   -0.96044300
 H                  0.65837700   -1.60238000   -1.90760500
 C                 -0.77317500    0.06192300   -0.40041600
 H                 -1.20916500    0.94777000    0.04010000
 H                  0.91922400   -2.25009300   -0.30816700
 C                  2.05767800   -1.20888700    2.71188600
 C                  2.38470000   -2.30892200    3.66648400
 H                  3.45153200   -2.53493200    3.63488500
 H                  2.08280800   -2.04667600    4.68039100
 H                  1.84185200   -3.21023500    3.36344800
 P                 -1.97069200   -1.00180200   -1.16563200
 O                 -1.80819300   -1.29330400   -2.65434700
 C                 -2.06452700   -2.59001400   -0.24165000
 C                 -1.70364300   -2.68067700    1.10856600
 C                 -2.54427500   -3.73039600   -0.89904400
 C                 -1.82453900   -3.89139200    1.78972300
 H                 -1.31435400   -1.81085800    1.62753800
 C                 -2.66238400   -4.93993100   -0.21644800
 H                 -2.81801800   -3.67674600   -1.94744800
 C                 -2.30451500   -5.02201100    1.12902000
 H                 -1.53947100   -3.95155200    2.83538900
 H                 -3.03180600   -5.81814900   -0.73651100
 H                 -2.39588600   -5.96434900    1.65986600
 C                 -3.57630400   -0.17758700   -0.83974300
 C                 -4.43329500    0.06725900   -1.91765900
 C                 -3.97300700    0.19245200    0.45248600
 C                 -5.66797100    0.68209400   -1.70870800
 H                 -4.13431400   -0.22200300   -2.91931100
 C                 -5.20541900    0.80809700    0.65763800
 H                 -3.32556500   -0.00020500    1.30183700
 C                 -6.05436700    1.05447900   -0.42268400
 H                 -6.32545800    0.86970400   -2.55164800
 H                 -5.50444400    1.09336800    1.66129300
 H                 -7.01468100    1.53360400   -0.26022300
 
67
2IN8A   SCF Done:  E(RM06) =  -2170.1652628 
 C                  3.00996400   -3.59035300   -3.14555000
 C                  1.79773300   -3.28999000   -2.53192600
 C                  1.60049400   -2.05623800   -1.90610700
 C                  2.63498900   -1.11499500   -1.91913200
 C                  3.85329100   -1.41466200   -2.54844600
 C                  4.04377200   -2.64960900   -3.15141700
 H                  3.14817800   -4.55430600   -3.62471600
 H                  0.99362700   -4.01991100   -2.53383600
 H                  4.63698200   -0.66628400   -2.56171400
 H                  4.98840100   -2.87812000   -3.63388600
 C                  2.45988900    0.23979700   -1.35324400
 O                  3.23588200    1.16999300   -1.60580600
 N                  1.12292900    0.56643700   -0.81136000
 C                  0.87491800    1.99980500   -0.79586900
 C                  1.41784600    2.69913900    0.29771100
 C                  0.22816300    2.67485100   -1.80132000
 C                  1.26500000    4.10507500    0.39947900
 C                  0.06653300    4.07660700   -1.70681300
 H                 -0.16672200    2.13942800   -2.65674400
 C                  2.64555100    2.59008900    2.26008600
 C                  1.84256900    4.73882900    1.52831900
 C                  0.56417100    4.77861000   -0.63231900
 H                 -0.45636600    4.59784700   -2.50087100
 C                  2.52424700    3.98079200    2.45035100
 H                  3.19105500    1.97542000    2.96598500
 H                  1.74632700    5.81269800    1.64885100
 H                  0.43455900    5.85378200   -0.56702200
 H                  2.98235400    4.43197400    3.32220300
 N                  2.11257100    1.96280800    1.22017700
 Co                 2.14876400    0.06838000    0.88255900
 O                  3.24151500   -0.52234200    2.43268600
 O                  2.30418100   -1.94929300    1.09416300
 C                  0.00086000   -0.32655500   -0.90239800
 C                  0.30955000   -1.77378500   -1.19277700
 H                 -0.52609600   -2.19686500   -1.75084100
 C                 -1.24564700    0.11456600   -0.64395600
 H                 -1.40867600    1.15006600   -0.37402800
 H                  0.32896100   -2.30126000   -0.23172700
 C                  3.01537500   -1.73968900    2.12570200
 C                  3.56567700   -2.87107900    2.93623900
 H                  4.20536200   -3.49454700    2.30567600
 H                  4.13907800   -2.50271900    3.78609800
 H                  2.74598500   -3.50135900    3.29127000
 P                 -2.75236400   -0.86988200   -0.69364400
 O                 -2.89576700   -1.80063000   -1.88483100
 C                 -2.87749900   -1.78190400    0.88743800
 C                 -2.01842300   -1.53629000    1.96434600
 C                 -3.87883400   -2.75607900    1.01086200
 C                 -2.16092600   -2.25495400    3.15160900
 H                 -1.23205300   -0.79398600    1.87848100
 C                 -4.01655900   -3.47121100    2.19714700
 H                 -4.54819700   -2.95959900    0.18124700
 C                 -3.15860600   -3.22071500    3.26924500
 H                 -1.48836400   -2.06149200    3.98102100
 H                 -4.79273900   -4.22462200    2.28463100
 H                 -3.26767400   -3.77957900    4.19315600
 C                 -4.09275000    0.37392900   -0.66453700
 C                 -5.03110100    0.37533400   -1.70167600
 C                 -4.20399700    1.31074400    0.37182200
 C                 -6.06620900    1.31046500   -1.70626500
 H                 -4.95203000   -0.35029400   -2.50385300
 C                 -5.23539900    2.24578400    0.36018700
 H                 -3.49063400    1.31229200    1.19025300
 C                 -6.16783600    2.24617500   -0.67874600
 H                 -6.79167600    1.30665200   -2.51342200
 H                 -5.31408600    2.97080600    1.16386300
 H                 -6.97253300    2.97450200   -0.68417800
 
81
2IN9A   SCF Done:  E(RM06) =  -2627.0898713
 C                 -1.23211700   -4.22586400    3.85624200
 C                 -0.32961400   -3.72805600    2.92052500
 C                 -0.50036700   -2.44771700    2.39102600
 C                 -1.58390400   -1.67430400    2.81114700
 C                 -2.49371100   -2.17591100    3.75185700
 C                 -2.31743900   -3.44992300    4.27366500
 H                 -1.08890000   -5.22106300    4.26480800
 H                  0.51178400   -4.33379000    2.59887700
 H                 -3.32457200   -1.55775100    4.07050100
 H                 -3.01799400   -3.83941600    5.00463900
 C                 -1.77487000   -0.30319400    2.29436100
 O                 -2.76898000    0.35984700    2.56372000
 N                 -0.73668300    0.27642000    1.53967100
 C                 -0.81895500    1.71832800    1.46402600
 C                 -1.73295300    2.41169600    0.61317200
 C                 -0.07334400    2.41465600    2.39472100
 C                 -1.87280800    3.82542000    0.83883700
 C                 -0.14496000    3.81100000    2.52847300
 H                  0.57337200    1.85386200    3.05885700
 C                 -3.49717400    2.51875500   -0.91747100
 C                 -2.88891300    4.54014700    0.16415900
 C                 -1.04837200    4.50369800    1.76853300
 H                  0.47558300    4.31433100    3.26087400
 C                 -3.73985000    3.87602500   -0.67477300
 H                 -4.10769600    2.00016100   -1.64301700
 H                 -2.98991700    5.60521800    0.34413000
 H                 -1.17649400    5.57438400    1.88561900
 H                 -4.55602900    4.36897000   -1.18749000
 N                 -2.52612600    1.80845100   -0.34801000
 Co                -2.22719900    0.16358300   -1.52522700
 O                 -4.12606600   -0.30870200   -1.31105700
 O                 -2.56500800   -1.18823200   -0.13844500
 C                  0.47770200   -0.39590000    1.27122200
 C                  0.41102100   -1.89981800    1.33451800
 H                  1.41225900   -2.31120800    1.45193100
 C                  1.60146400    0.26205900    0.90948900
 H                  1.58340600    1.33477900    0.76993900
 H                  0.05183500   -2.23532300    0.35195700
 C                 -3.81128900   -1.12963100   -0.38667000
 C                 -4.81862600   -1.92381000    0.36234100
 H                 -4.40009300   -2.88643600    0.65681100
 H                 -5.08696000   -1.37408400    1.27022200
 H                 -5.71713500   -2.06319300   -0.23879600
 P                  3.25933900   -0.43853800    0.86388400
 O                  3.65641500   -1.20108400    2.11768800
 C                  3.48484800   -1.48125700   -0.62011600
 C                  2.67978800   -1.34799200   -1.75588900
 C                  4.51404800   -2.43370500   -0.60814600
 C                  2.90317000   -2.15808700   -2.86895600
 H                  1.86702000   -0.63165300   -1.76830000
 C                  4.73473000   -3.23797700   -1.72314300
 H                  5.13668400   -2.55201200    0.27237200
 C                  3.93047200   -3.09992200   -2.85532500
 H                  2.26510000   -2.05886600   -3.74082400
 H                  5.53070200   -3.97567300   -1.70651600
 H                  4.10048500   -3.73117200   -3.72172500
 C                  4.33106500    1.02558600    0.62158500
 C                  5.25096700    1.35777200    1.62130200
 C                  4.25378000    1.81092000   -0.53618600
 C                  6.08059100    2.46866600    1.46757600
 H                  5.31892000    0.75046400    2.51737200
 C                  5.08308000    2.91946100   -0.68550400
 H                  3.55329800    1.55685400   -1.32535300
 C                  5.99675500    3.24996900    0.31683700
 H                  6.79115100    2.72170300    2.24784100
 H                  5.01889100    3.52266700   -1.58533800
 H                  6.64300100    4.11371400    0.19780100
 C                 -0.68318400    1.40060000   -2.78350100
 O                 -1.93651900    1.43586900   -3.01029200
 O                 -0.34108200    0.67114700   -1.79522300
 C                  0.30654800    2.12869100   -3.62014300
 H                  1.09276100    2.55118600   -2.99285100
 H                  0.77073900    1.41812200   -4.31114600
 H                 -0.18222600    2.91318400   -4.19699600
 C                 -1.32779700   -2.21756100   -2.83789100
 O                 -0.48367000   -2.45295500   -1.97364600
 O                 -2.14000200   -1.19764800   -2.84710300
 C                 -1.48451900   -3.11546200   -4.05070300
 H                 -2.50941100   -3.11755900   -4.42319300
 H                 -0.83527100   -2.74214300   -4.84932700
 H                 -1.17263100   -4.13110200   -3.80476200
 
81
2TS5A   SCF Done:  E(RM06) =  -2627.0489223
 C                 -1.78312100   -4.09686600    3.46184800
 C                 -0.82076700   -3.61441800    2.59133900
 C                 -0.80283900   -2.25207400    2.21511100
 C                 -1.80425100   -1.40960000    2.74379600
 C                 -2.77580000   -1.90948700    3.62431900
 C                 -2.76846100   -3.24550700    3.99108200
 H                 -1.77169300   -5.14581300    3.74353800
 H                 -0.06001800   -4.28123300    2.19618900
 H                 -3.52961000   -1.23481300    4.01479600
 H                 -3.51494100   -3.63136800    4.67723500
 C                 -1.86566200   -0.01086600    2.31576500
 O                 -2.78762500    0.74820400    2.62926300
 N                 -0.81349400    0.47407900    1.52170600
 C                 -0.85463400    1.89936700    1.30573000
 C                 -1.68073300    2.53635200    0.32289900
 C                 -0.15555500    2.66631400    2.21658400
 C                 -1.79478000    3.96824300    0.40923700
 C                 -0.20221700    4.07051000    2.22490600
 H                  0.43015400    2.15109300    2.96833900
 C                 -3.27932400    2.56679200   -1.40450300
 C                 -2.71314400    4.64808300   -0.42223900
 C                 -1.03106800    4.70983200    1.34399200
 H                  0.37760900    4.62520100    2.95369800
 C                 -3.49270300    3.94453700   -1.29891300
 H                 -3.82085500    1.99983700   -2.14797400
 H                 -2.79467400    5.72656800   -0.33911800
 H                 -1.14009500    5.78890400    1.35646900
 H                 -4.22760200    4.41895800   -1.93661200
 N                 -2.40733400    1.88430600   -0.66452800
 Co                -2.07224100    0.10770800   -1.51035100
 O                 -3.98398000   -0.26517900   -1.58518800
 O                 -2.74267100   -0.93851500    0.01690100
 C                  0.35646500   -0.29179900    1.24181400
 C                  0.17374100   -1.70990300    1.30400500
 H                  1.07648900   -2.30294100    1.19028500
 C                  1.54687200    0.33345100    0.92238500
 H                  1.58147100    1.40086300    0.75716800
 H                 -0.39566800   -2.13170600   -0.15004600
 C                 -3.91376100   -0.88898300   -0.47174800
 C                 -5.09398800   -1.47818600    0.20778900
 H                 -4.87427300   -2.50474300    0.50760300
 H                 -5.29650600   -0.90210400    1.11544100
 H                 -5.96792200   -1.45238400   -0.44182600
 P                  3.13109600   -0.44659100    0.97680000
 O                  3.45838300   -1.23820500    2.24016100
 C                  3.42493600   -1.52862200   -0.48243400
 C                  2.69132700   -1.38854200   -1.66549200
 C                  4.42836700   -2.50540100   -0.41119400
 C                  2.95930900   -2.20900100   -2.76175000
 H                  1.90215300   -0.64834600   -1.72772000
 C                  4.69403200   -3.32360800   -1.50709300
 H                  4.99837100   -2.63160200    0.50327400
 C                  3.96073800   -3.17593100   -2.68524600
 H                  2.38279600   -2.09410100   -3.67436600
 H                  5.47163200   -4.07819800   -1.44112200
 H                  4.16764400   -3.81441000   -3.53837200
 C                  4.30955200    0.94518500    0.76473300
 C                  5.23243900    1.20697800    1.78225600
 C                  4.31285400    1.74249500   -0.38713000
 C                  6.14198000    2.25717000    1.65418000
 H                  5.23858900    0.59103100    2.67505300
 C                  5.22115200    2.79110900   -0.51285200
 H                  3.61141500    1.54411700   -1.19101000
 C                  6.13673600    3.05033700    0.50842800
 H                  6.85331400    2.45368400    2.45010500
 H                  5.21714200    3.40338800   -1.40910500
 H                  6.84537700    3.86638200    0.40829400
 C                 -0.38820200    1.08275300   -2.82779300
 O                 -1.61561100    1.02794100   -3.17449800
 O                 -0.14092100    0.57719100   -1.68732500
 C                  0.66112100    1.67566600   -3.69663600
 H                  1.42859300    2.15507400   -3.08842900
 H                  1.13330900    0.87657800   -4.27663000
 H                  0.21996900    2.39235100   -4.38924400
 C                 -1.15904800   -2.59051100   -2.11266600
 O                 -0.52425800   -2.81471100   -1.02065400
 O                 -1.77082400   -1.54392100   -2.44404800
 C                 -1.15534900   -3.73256900   -3.08764600
 H                 -1.68843100   -4.57734800   -2.64283700
 H                 -1.63371900   -3.45090700   -4.02348700
 H                 -0.12739200   -4.05222900   -3.27042900
 
81
2IN10A   SCF Done:  E(RM06) =  -2627.1041515
 C                  5.33577700    2.20586900   -1.83366400
 C                  3.95352100    2.18237100   -1.83831800
 C                  3.24810800    1.44399300   -0.86282000
 C                  3.98251200    0.72840300    0.10939800
 C                  5.38675000    0.75796900    0.09832100
 C                  6.05977000    1.49274400   -0.86187100
 H                  5.86718000    2.77779200   -2.58764600
 H                  3.39651300    2.72908500   -2.59249600
 H                  5.93118900    0.20220000    0.85283500
 H                  7.14423600    1.51729200   -0.86703400
 C                  3.29045500   -0.04707500    1.14031000
 O                  3.88213100   -0.73563900    1.97461700
 N                  1.88994200    0.06071100    1.16239000
 C                  1.23640200   -0.50099300    2.32069200
 C                  0.39429700   -1.65795400    2.30876700
 C                  1.55731400    0.09991900    3.52282600
 C                  0.04762700   -2.22093800    3.58486600
 C                  1.15314100   -0.42310700    4.76151700
 H                  2.17414600    0.99041800    3.49985700
 C                 -0.82580200   -3.35780000    1.25716300
 C                 -0.69659500   -3.42236500    3.62890400
 C                  0.43830600   -1.59107300    4.79059600
 H                  1.43613600    0.08383400    5.67680400
 C                 -1.10234800   -4.01285300    2.46412500
 H                 -1.20842800   -3.75780700    0.33208300
 H                 -0.93709700   -3.85516100    4.59419100
 H                  0.14981700   -2.05089700    5.72951000
 H                 -1.66544500   -4.93737900    2.44729900
 N                 -0.13222800   -2.22791200    1.16439600
 Co                -0.20195800   -1.50982400   -0.69423200
 O                 -0.42622200    0.57606000   -3.97216200
 O                 -0.01945200   -1.21520100   -2.66969000
 C                  1.16594100    0.67393000    0.13000400
 C                  1.82348200    1.35836800   -0.84791300
 H                  1.26000000    1.79994200   -1.65929900
 C                 -0.26836600    0.36626000    0.09236100
 H                 -0.67073000    0.14732800    1.07762400
 H                 -0.77920600    1.04423800   -3.14089600
 C                 -0.03185100   -0.65025600   -3.76511500
 C                  0.40588900   -1.36671000   -5.00653400
 H                  0.93931900   -2.28129400   -4.75490900
 H                 -0.48296900   -1.62155800   -5.59218000
 H                  1.03004400   -0.71610600   -5.62156900
 P                 -1.36855200    1.68249300   -0.53866400
 O                 -1.33683800    1.93702800   -2.04247100
 C                 -3.07598800    1.35181900    0.01802800
 C                 -4.10584200    1.57096700   -0.90417000
 C                 -3.39332700    0.98919100    1.33414800
 C                 -5.43682600    1.42715200   -0.51458000
 H                 -3.86761900    1.84750000   -1.92458100
 C                 -4.72417300    0.84538200    1.71688000
 H                 -2.61318700    0.82210500    2.06841500
 C                 -5.74784500    1.06663100    0.79458400
 H                 -6.22841700    1.59734500   -1.23698000
 H                 -4.96140300    0.56317000    2.73744700
 H                 -6.78427900    0.95730400    1.09726300
 C                 -0.85960500    3.21452900    0.33321200
 C                 -0.68378000    4.38077400   -0.41932800
 C                 -0.66449600    3.25119100    1.72060700
 C                 -0.31430700    5.56972400    0.20910000
 H                 -0.83130400    4.35969500   -1.49284300
 C                 -0.29364000    4.44035700    2.34258900
 H                 -0.79543300    2.35730200    2.32033100
 C                 -0.11785200    5.60110600    1.58815500
 H                 -0.17846000    6.46966600   -0.38189900
 H                 -0.13949000    4.45960900    3.41657600
 H                  0.17193500    6.52643600    2.07555700
 O                 -2.11041000   -1.68759000   -0.56735500
 O                 -2.94002900   -1.13577100   -2.59714900
 O                  0.51210600   -3.56695600   -1.33392000
 O                  1.75154200   -1.84734200   -0.82159900
 C                 -3.03612300   -1.64705300   -1.47976700
 C                 -4.32407000   -2.32533700   -1.04382800
 H                 -5.13972100   -2.07000000   -1.72026300
 H                 -4.17753100   -3.41026200   -1.06414900
 H                 -4.58948000   -2.05092500   -0.02155800
 C                  1.65694900   -3.06093400   -1.22407400
 C                  2.90842700   -3.80872400   -1.57558300
 H                  3.70354700   -3.58312200   -0.86271700
 H                  2.72242900   -4.88247200   -1.60228000
 H                  3.24726300   -3.48658800   -2.56546100
 
81
2TS6A   SCF Done:  E(RM06) =  -2627.0581192
 C                  5.56842200    0.64622700   -2.73130400
 C                  4.19337000    0.75565300   -2.82252100
 C                  3.38619100    0.62550900   -1.67054800
 C                  4.01487700    0.37882800   -0.42836500
 C                  5.41305400    0.26587700   -0.35225500
 C                  6.18575900    0.40015600   -1.49217400
 H                  6.17690500    0.74926200   -3.62416100
 H                  3.71878600    0.93840200   -3.78137600
 H                  5.87532300    0.07596500    0.60937300
 H                  7.26538200    0.31422100   -1.43136800
 C                  3.21528600    0.26215800    0.79063700
 O                  3.69882900    0.04598300    1.90588700
 N                  1.83490700    0.46149100    0.64701100
 C                  1.12421900    0.71381300    1.87765400
 C                  0.36309300   -0.26910600    2.57295800
 C                  1.33174400    1.95749500    2.43852000
 C                 -0.04190600    0.05474600    3.91281700
 C                  0.85558900    2.29185500    3.71769500
 H                  1.91486800    2.67994700    1.87919700
 C                 -0.57150200   -2.39159900    2.82085900
 C                 -0.67097500   -0.93694700    4.69861500
 C                  0.20603100    1.33837300    4.45613800
 H                  1.04089300    3.28124500    4.11930100
 C                 -0.88943100   -2.17850600    4.16814100
 H                 -0.82901700   -3.33453000    2.36560400
 H                 -0.96253400   -0.69723100    5.71561400
 H                 -0.12436900    1.54021100    5.46940700
 H                 -1.34517900   -2.98016500    4.73543200
 N                 -0.00124600   -1.48612900    2.02898500
 Co                -0.22049200   -2.07613500    0.07051800
 O                 -0.60184100   -1.02445700   -2.83940600
 O                 -0.44645900   -2.91245300   -1.65621100
 C                  1.20121500    0.57880800   -0.59798700
 C                  1.95998000    0.68091300   -1.72652500
 H                  1.46823800    0.74225600   -2.68786600
 C                 -0.26524200    0.40350900   -0.63286100
 H                 -0.71722300    0.32795900    0.35380900
 H                 -0.51448100   -0.48664100   -1.75359500
 C                 -0.59985800   -2.29158500   -2.74606700
 C                 -0.81242100   -3.09093000   -3.99589700
 H                 -0.44341000   -4.10838700   -3.87606400
 H                 -1.88838300   -3.12640500   -4.19382300
 H                 -0.32920400   -2.60411200   -4.84331600
 P                 -1.18972900    1.80063400   -1.41800800
 O                 -0.93973000    1.94890800   -2.90433400
 C                 -2.95172500    1.50813300   -1.04393300
 C                 -3.85928400    1.66973900   -2.09777800
 C                 -3.42668800    1.14270200    0.22362400
 C                 -5.22259600    1.47362400   -1.88634500
 H                 -3.49957600    1.94218600   -3.08357000
 C                 -4.79086500    0.95461200    0.43118700
 H                 -2.74289100    0.99273700    1.05180400
 C                 -5.69001300    1.11973000   -0.62253300
 H                 -5.91752700    1.59727800   -2.71046100
 H                 -5.15010600    0.67215200    1.41524200
 H                 -6.75202400    0.96851200   -0.45802900
 C                 -0.67035700    3.33396700   -0.55263700
 C                  0.36919900    4.07835100   -1.13005900
 C                 -1.26454600    3.79327300    0.62963000
 C                  0.81000700    5.25488800   -0.52801100
 H                  0.82656100    3.74795300   -2.05530300
 C                 -0.82430600    4.97420500    1.22458600
 H                 -2.07835300    3.24609600    1.08935600
 C                  0.21516700    5.70460800    0.65033800
 H                  1.61413300    5.82281900   -0.98458300
 H                 -1.29857500    5.32409700    2.13574800
 H                  0.55589900    6.62386000    1.11585600
 O                 -2.06092500   -2.33854500    0.50918800
 O                 -3.16379100   -1.83866300   -1.39829900
 O                  0.51180100   -3.86160000    0.58792500
 O                  1.74016100   -2.28178500   -0.19402100
 C                 -3.11580300   -2.29471700   -0.25811400
 C                 -4.34164300   -2.88845500    0.41338200
 H                 -5.23692300   -2.66823800   -0.16773900
 H                 -4.22098100   -3.97372500    0.48514500
 H                 -4.45503900   -2.50363600    1.42881200
 C                  1.67580400   -3.47771100    0.23220600
 C                  2.86054600   -4.37401500    0.28742800
 H                  3.75319800   -3.79940800    0.53777900
 H                  2.70584600   -5.17439600    1.01082900
 H                  3.00662500   -4.81987000   -0.70175000
 
81
2IN11A   SCF Done:  E(RM06) =  -2627.1083762
 C                 -0.60930900    5.55206600   -1.13415800
 C                  0.16213500    4.58169200   -0.52218800
 C                 -0.06702900    3.21448600   -0.78901600
 C                 -1.10498000    2.86057400   -1.67605800
 C                 -1.87727700    3.85777300   -2.29653500
 C                 -1.63141700    5.19288100   -2.03121800
 H                 -0.42211400    6.60050800   -0.92449500
 H                  0.95627600    4.86110300    0.16287700
 H                 -2.66291500    3.56426100   -2.98302500
 H                 -2.22649600    5.96243600   -2.51130700
 C                 -1.39061500    1.45473700   -1.95287800
 O                 -2.31546700    1.08507800   -2.68267000
 N                 -0.53231700    0.50517700   -1.37045400
 C                 -0.69024400   -0.83538600   -1.89088900
 C                 -1.82361300   -1.66475100   -1.61545400
 C                  0.23822200   -1.22470800   -2.83399400
 C                 -1.99057000   -2.82107400   -2.45269600
 C                  0.12449000   -2.42759300   -3.55317200
 H                  1.07091300   -0.56243700   -3.03675000
 C                 -3.90673100   -2.10701800   -0.64797500
 C                 -3.18968700   -3.56639500   -2.37375400
 C                 -0.99364000   -3.19833800   -3.38607500
 H                  0.89195900   -2.69950500   -4.26869300
 C                 -4.17824700   -3.17221600   -1.51472900
 H                 -4.63071600   -1.84401900    0.11044500
 H                 -3.31286800   -4.43233900   -3.01540600
 H                 -1.15264300   -4.09421100   -3.97676400
 H                 -5.12792300   -3.68713300   -1.44377900
 N                 -2.77710600   -1.40249700   -0.64685800
 Co                -2.57175600   -0.55764000    1.21780700
 O                 -4.33013700    0.28177100    1.04464400
 O                 -2.50460700    1.30876000    0.59627100
 C                  0.53236200    0.86846800   -0.52855200
 C                  0.72619600    2.17418900   -0.21294200
 H                  1.52137400    2.43494200    0.47300800
 C                  1.44438800   -0.19806000    0.02021500
 H                  1.06227100   -1.20131400   -0.15040500
 C                 -3.77329000    1.36100700    0.64906600
 C                 -4.55079100    2.56281500    0.25165200
 H                 -4.02788100    3.47029600    0.55503000
 H                 -4.64291900    2.57002400   -0.83883100
 H                 -5.54920900    2.53169900    0.68743600
 P                  3.16329500   -0.17084600   -0.67239900
 O                  3.21852600   -0.04143200   -2.18161200
 C                  4.07528400    1.19433400    0.13548700
 C                  4.11325000    1.34995300    1.52798600
 C                  4.77124400    2.09467900   -0.67862500
 C                  4.83625400    2.39625100    2.09413900
 H                  3.57762000    0.66209300    2.17397800
 C                  5.49502000    3.14055400   -0.10684900
 H                  4.74543100    1.98024400   -1.75639800
 C                  5.52764700    3.29286900    1.27770500
 H                  4.85842200    2.51305800    3.17270900
 H                  6.03030800    3.83585300   -0.74534200
 H                  6.08957600    4.10807000    1.72212100
 C                  3.92530600   -1.73088300   -0.09857300
 C                  4.76867200   -2.41000600   -0.98666900
 C                  3.71014900   -2.25336700    1.18460500
 C                  5.39186900   -3.59363600   -0.59525700
 H                  4.93514600   -2.01668800   -1.98352800
 C                  4.33451500   -3.43781300    1.56964500
 H                  3.05849700   -1.74713600    1.88779100
 C                  5.17656900   -4.10812000    0.68209800
 H                  6.04400200   -4.11289200   -1.29004900
 H                  4.16200400   -3.83671400    2.56392500
 H                  5.66219800   -5.02985300    0.98589200
 C                 -1.49332600   -2.50422400    1.95289800
 O                 -2.76123600   -2.37202000    1.96763300
 O                 -0.86074800   -1.51055600    1.46917800
 C                 -0.80692200   -3.71022400    2.48662300
 H                  0.09527200   -3.92102900    1.91135100
 H                 -0.51270900   -3.51340900    3.52261400
 H                 -1.47837700   -4.56873000    2.47349000
 C                 -1.57498900    0.73275900    3.54484200
 O                 -0.55314100    1.09261500    2.96195900
 O                 -2.55172400    0.04840400    3.01418200
 C                 -1.79838100    1.03556100    5.01458300
 H                 -2.84862200    1.24259100    5.22520100
 H                 -1.50580200    0.16106100    5.60460200
 H                 -1.18227200    1.88137000    5.32077900
 H                  1.52932200   -0.07596700    1.10150200
 
59
3b   SCF Done:  E(RM06) =  -1795.863603
 C                  4.12783100   -4.09679300   -0.67615700
 C                  2.80987000   -3.68566500   -0.74788700
 C                  2.48726300   -2.31170600   -0.72152800
 C                  3.53575600   -1.37150600   -0.62012600
 C                  4.87147700   -1.80395900   -0.54924800
 C                  5.16695800   -3.15433200   -0.57712100
 H                  4.36317800   -5.15620000   -0.69684500
 H                  2.00961800   -4.41507600   -0.82409300
 H                  5.65993500   -1.06416200   -0.47392500
 H                  6.19778100   -3.48778700   -0.52257700
 C                  3.24095300    0.05969000   -0.59403300
 O                  4.10767200    0.93681500   -0.51572400
 N                  1.89144000    0.41491500   -0.67275800
 C                  1.62011500    1.83419600   -0.64643200
 C                  1.51406500    2.50299300    0.60722500
 C                  1.50751500    2.52994500   -1.82548300
 C                  1.27963200    3.91284800    0.60121000
 C                  1.26672100    3.92255200   -1.82030700
 H                  1.60900100    2.00243000   -2.76760500
 C                  1.54491700    2.43911900    2.90291100
 C                  1.18639800    4.56371200    1.85657400
 C                  1.15604800    4.60188500   -0.63203200
 H                  1.17694500    4.44817000   -2.76462300
 C                  1.32185400    3.83048900    3.00798200
 H                  1.64973900    1.84342400    3.80657200
 H                  1.00985500    5.63430500    1.88938400
 H                  0.97608600    5.67235500   -0.61995600
 H                  1.25895200    4.29321300    3.98627100
 N                  1.63760300    1.78760200    1.76010800
 C                  0.84682400   -0.51873300   -0.75836100
 C                  1.13504900   -1.84275400   -0.79231600
 C                 -0.54468400    0.05829400   -0.82396300
 H                 -0.70727200    0.77395700   -0.01328800
 H                  0.34011700   -2.56958700   -0.88475200
 H                 -0.67176700    0.63378000   -1.74739100
 P                 -1.98321400   -1.08825200   -0.81403700
 O                 -1.98649600   -2.08624200   -1.95498100
 C                 -2.07610900   -1.90097900    0.81700600
 C                 -2.83281600   -3.07766100    0.90709500
 C                 -1.44733800   -1.39520500    1.96162300
 C                 -2.96416700   -3.73382900    2.12819500
 H                 -3.31418500   -3.48401300    0.02383300
 C                 -1.58108900   -2.05763500    3.18087500
 H                 -0.84454300   -0.49570900    1.91427700
 C                 -2.33955100   -3.22408300    3.26635600
 H                 -3.55101300   -4.64447100    2.18952400
 H                 -1.08739900   -1.66258700    4.06268600
 H                 -2.44092900   -3.73723800    4.21720800
 C                 -3.40979600    0.05023500   -0.91928500
 C                 -4.17183200    0.05192900   -2.09290800
 C                 -3.74843000    0.91596900    0.12905500
 C                 -5.25987900    0.91468700   -2.21837600
 H                 -3.91650400   -0.62063500   -2.90431300
 C                 -4.83453600    1.77752500   -0.00235000
 H                 -3.17417100    0.91776400    1.04969900
 C                 -5.59052000    1.77795800   -1.17541900
 H                 -5.84734700    0.91038600   -3.13073200
 H                 -5.09370200    2.44533400    0.81270800
 H                 -6.43786600    2.44881700   -1.27396000
 
67
2IN7B   SCF Done:  E(RM06) =  -2170.173755
 C                  1.23828700    4.57093100    1.38729000
 C                  1.40258500    3.53022800    0.47747900
 C                  0.29923000    2.81752800   -0.00737200
 C                 -0.99068700    3.18889300    0.42634700
 C                 -1.14724800    4.25404200    1.32268100
 C                 -0.03965300    4.93019900    1.81866600
 H                  2.10805100    5.10658400    1.75399200
 H                  2.39635500    3.26895300    0.13126500
 H                 -2.14822000    4.54920300    1.61880700
 H                 -0.17013100    5.74264300    2.52592200
 C                 -2.22179100    2.57118700   -0.17405400
 O                 -3.16380400    3.30191600   -0.51851100
 N                 -2.18889600    1.22497400   -0.30663800
 C                 -3.09262700    0.48552400   -1.06374800
 C                 -2.88092200   -0.91787700   -0.96589100
 C                 -4.11405400    0.92652600   -1.89692800
 C                 -3.66699800   -1.85526200   -1.68256400
 C                 -4.89671900   -0.00389700   -2.61661200
 H                 -4.31611200    1.98221100   -1.99172600
 C                 -1.61407600   -2.61396300    0.02988500
 C                 -3.36747200   -3.22638300   -1.49807200
 C                 -4.69483600   -1.36235600   -2.52398700
 H                 -5.68417900    0.37832400   -3.25807700
 C                 -2.35249800   -3.59961000   -0.64848900
 H                 -0.82062700   -2.87220200    0.71578300
 H                 -3.94791000   -3.97409800   -2.02848300
 H                 -5.30972400   -2.06217400   -3.07909500
 H                 -2.10581000   -4.64109500   -0.48362100
 N                 -1.87247800   -1.32530600   -0.13598700
 Co                -1.04698800    0.11303700    0.77252800
 O                 -0.30909200   -0.99513300    2.23284900
 O                 -2.30997600   -0.16960700    2.49278800
 C                  0.47594200    1.71718700   -1.01439500
 C                  0.59234800    2.01935400   -2.31269500
 H                  0.57943600    3.04907300   -2.65725400
 C                  0.46752900    0.30079300   -0.51510300
 H                  0.69577200    1.24952300   -3.07109100
 C                 -1.35128700   -0.84338300    2.96665000
 C                 -1.40428400   -1.47561800    4.32028600
 H                 -1.62152600   -2.54240400    4.20415400
 H                 -0.43773300   -1.38597400    4.81914800
 H                 -2.18695900   -1.02198500    4.92774700
 P                  2.03951300   -0.19078400    0.31073200
 C                  2.07764100   -2.02310900    0.40129400
 C                  2.48990700   -2.60924300    1.60363700
 C                  1.76914600   -2.84473000   -0.69148300
 C                  2.58942400   -3.99535100    1.71301300
 H                  2.72763900   -1.98211000    2.45552000
 C                  1.86995900   -4.22987000   -0.57853100
 H                  1.44580000   -2.41568000   -1.63341900
 C                  2.27983100   -4.80770200    0.62319000
 H                  2.90856200   -4.43886400    2.65070400
 H                  1.62652200   -4.85707700   -1.43011300
 H                  2.35807300   -5.88681500    0.70867400
 C                  3.42353100    0.23737000   -0.82314600
 C                  4.52535100    0.91032500   -0.28243400
 C                  3.43153700   -0.10860300   -2.18105300
 C                  5.62045700    1.22777800   -1.08619000
 H                  4.52678500    1.18406700    0.76668300
 C                  4.52565500    0.21091900   -2.98103100
 H                  2.58727100   -0.62421400   -2.62365900
 C                  5.62247200    0.87917100   -2.43517400
 H                  6.47056500    1.74708000   -0.65541000
 H                  4.52039900   -0.05981200   -4.03202700
 H                  6.47452200    1.12646500   -3.06037800
 O                  2.27481100    0.45238400    1.66531600
 H                  0.29920400   -0.38999500   -1.34322800
 
67
2TS4B   SCF Done:  E(RM06) =  -2170.1235055
 C                  3.62914700    3.00232300    2.62544600
 C                  2.87376300    2.78347500    1.47398100
 C                  2.07058800    1.64816600    1.36185900
 C                  2.02192300    0.72540300    2.42274700
 C                  2.78372700    0.95393500    3.57214100
 C                  3.58441700    2.08747600    3.67564700
 H                  4.24722700    3.89082500    2.70205000
 H                  2.89705800    3.50375800    0.66332000
 H                  2.74975100    0.23070900    4.37799900
 H                  4.17039200    2.25543800    4.57283500
 C                  1.19870900   -0.52254600    2.36603900
 O                  1.15898700   -1.28865300    3.32378000
 N                  0.49164800   -0.78152900    1.18663400
 C                 -0.38009000   -1.90293100    1.16005000
 C                 -0.22206400   -2.75051900    0.03912400
 C                 -1.33100800   -2.20689300    2.11487600
 C                 -1.00351900   -3.92867400   -0.09462000
 C                 -2.12148500   -3.36731100    1.97855700
 H                 -1.46759000   -1.56287000    2.97391900
 C                  0.91374800   -3.16877200   -1.93679500
 C                 -0.76492600   -4.74184300   -1.22998700
 C                 -1.96377000   -4.21711000    0.90564000
 H                 -2.86150800   -3.58882000    2.73985000
 C                  0.19427800   -4.36289200   -2.13744200
 H                  1.66065900   -2.83799700   -2.64576300
 H                 -1.34061800   -5.65114000   -1.36850800
 H                 -2.57020600   -5.11174900    0.81169600
 H                  0.40697200   -4.96044500   -3.01591600
 N                  0.71421900   -2.37908200   -0.89045400
 Co                 1.45096500   -0.60443000   -0.57119300
 O                  2.57503800   -0.81884600   -2.17645800
 O                  4.39916500   -0.55661900   -0.90366300
 C                  1.24535300    1.40085200    0.15027400
 C                  1.76101900    1.52476000   -1.10750000
 H                  2.78802800    1.84193700   -1.23828100
 C                 -0.10207300    0.87231800    0.42386000
 H                  1.14947000    1.48190600   -1.99882000
 C                  3.84885500   -0.77132400   -1.99923600
 C                  4.69266400   -1.03053600   -3.23426700
 H                  4.90056700   -2.10391400   -3.30143500
 H                  4.17599200   -0.73029500   -4.14707000
 H                  5.64849200   -0.50974500   -3.15859100
 H                 -0.52191400    1.20166600    1.37119700
 P                 -1.46200400    0.94800800   -0.83511700
 O                 -1.21568300    0.20256500   -2.12567400
 C                 -2.95457200    0.34407200    0.02481800
 C                 -3.72932100   -0.61603300   -0.63698100
 C                 -3.36538800    0.82141000    1.27777900
 C                 -4.90162100   -1.09224500   -0.05245800
 H                 -3.41711900   -0.98948100   -1.60560200
 C                 -4.53764000    0.34226800    1.85575500
 H                 -2.77920700    1.56410100    1.80804700
 C                 -5.30714800   -0.61394500    1.19184400
 H                 -5.49597100   -1.83742700   -0.57087000
 H                 -4.84967400    0.71575600    2.82553300
 H                 -6.22055900   -0.98470600    1.64556200
 C                 -1.64923900    2.74565000   -1.13669900
 C                 -1.74345900    3.69411300   -0.10789100
 C                 -1.68069200    3.16958500   -2.47134300
 C                 -1.87227400    5.04583300   -0.41613000
 H                 -1.71367900    3.39016100    0.93246900
 C                 -1.81258600    4.52405800   -2.77234600
 H                 -1.60115400    2.44361500   -3.27221800
 C                 -1.90763000    5.46296300   -1.74713400
 H                 -1.94255200    5.77415200    0.38515200
 H                 -1.83861300    4.84275500   -3.80929300
 H                 -2.00749800    6.51748400   -1.98306400
 
67
2IN8B   SCF Done:  E(RM06) =  -2170.1550316
 C                 -2.53055000   -3.66394700    2.61421700
 C                 -1.83920800   -3.33663800    1.45168800
 C                 -1.30819500   -2.05395900    1.29251400
 C                 -1.51514000   -1.09119700    2.30803200
 C                 -2.21369100   -1.43077000    3.47242000
 C                 -2.71152900   -2.71766500    3.62898500
 H                 -2.92476600   -4.66753100    2.73681500
 H                 -1.69007800   -4.07927000    0.67562100
 H                 -2.37413300   -0.67709300    4.23490000
 H                 -3.24846800   -2.98524000    4.53248200
 C                 -1.10913600    0.31308600    2.08830900
 O                 -1.39750100    1.23580100    2.82596300
 N                 -0.33635200    0.56090400    0.86852700
 C                  0.00587000    1.95594000    0.67633300
 C                 -0.87075800    2.66364100   -0.18032100
 C                  1.00419200    2.61116300    1.35398600
 C                 -0.69376800    4.06026300   -0.36751100
 C                  1.19585300    3.99703300    1.15286200
 H                  1.63543700    2.07198600    2.04929500
 C                 -2.71551900    2.62820100   -1.59084500
 C                 -1.59905500    4.72713000   -1.23005100
 C                  0.36940900    4.70645900    0.31368200
 H                  1.99818200    4.49982000    1.68096100
 C                 -2.60392600    4.00990000   -1.83277300
 H                 -3.49580900    2.03784000   -2.05344500
 H                 -1.48869800    5.79264700   -1.40194700
 H                  0.51425100    5.77179600    0.16696500
 H                 -3.31785000    4.48534400   -2.49477300
 N                 -1.88154600    1.96318800   -0.80000500
 Co                -1.76453100    0.05639300   -0.51063400
 O                 -3.23969900   -0.29274300   -1.72068000
 O                 -4.35915700   -1.53415000   -0.22421800
 C                 -0.54055100   -1.60722900    0.11689600
 C                 -0.86723700   -1.86606300   -1.18608700
 H                 -1.69291600   -2.52994500   -1.41354600
 C                  0.55088500   -0.60985200    0.52148400
 H                 -0.22310800   -1.60884800   -2.01565500
 C                 -4.24810400   -0.99786500   -1.34099100
 C                 -5.37233400   -1.12319300   -2.35492000
 H                 -6.08158200   -0.30275600   -2.20135400
 H                 -5.00274000   -1.05836900   -3.37950500
 H                 -5.91198100   -2.06101700   -2.21337800
 H                  1.07267600   -0.95230200    1.42039100
 P                  1.90809000   -0.29653800   -0.73504000
 O                  1.46483800    0.47142700   -1.95883500
 C                  3.28024800    0.53964500    0.13355900
 C                  3.85999900    1.64396700   -0.50151100
 C                  3.79930500    0.09052900    1.35527700
 C                  4.94602100    2.29429300    0.08124800
 H                  3.45896800    1.99679800   -1.44466500
 C                  4.88123600    0.74787600    1.93499300
 H                  3.36746600   -0.76363900    1.86473900
 C                  5.45621000    1.84897400    1.29926700
 H                  5.38985400    3.15002100   -0.41680300
 H                  5.27595900    0.39877500    2.88349000
 H                  6.30082100    2.35723900    1.75306600
 C                  2.50578600   -1.97570700   -1.14399100
 C                  2.77388200   -2.95237100   -0.17480600
 C                  2.72994000   -2.26140000   -2.49606200
 C                  3.25504600   -4.20083800   -0.56109500
 H                  2.60496600   -2.75383100    0.87753100
 C                  3.21616400   -3.51136000   -2.87491100
 H                  2.52044300   -1.51123200   -3.25030400
 C                  3.47810200   -4.48147100   -1.90944200
 H                  3.45449500   -4.95540400    0.19262300
 H                  3.38691500   -3.72559100   -3.92484300
 H                  3.85344500   -5.45551400   -2.20607100
 
81
2IN9B   SCF Done:  E(RM06) =  -2627.0641303
 C                  0.65699600    5.01046200    2.26480900
 C                 -0.02619200    4.37276400    1.23691200
 C                 -0.01243000    2.97507400    1.13189200
 C                  0.68973800    2.23373000    2.09781700
 C                  1.37926900    2.88526600    3.13137200
 C                  1.36621100    4.26822500    3.21430800
 H                  0.62861100    6.09295500    2.33452800
 H                 -0.59466100    4.96205100    0.52682700
 H                  1.92528900    2.29360500    3.85542600
 H                  1.89914000    4.77047000    4.01411300
 C                  0.74174400    0.75758100    2.06524500
 O                  1.28356400    0.10517700    2.93143100
 N                  0.10943000    0.08146300    0.93763000
 C                 -0.13827000   -1.32900200    1.23332100
 C                  0.36579300   -2.31497500    0.35581800
 C                 -0.87009800   -1.70849300    2.33833800
 C                  0.01924300   -3.68224100    0.57291700
 C                 -1.15080200   -3.06385000    2.59556500
 H                 -1.24673300   -0.95515700    3.01917500
 C                  1.53028500   -2.87969500   -1.58273900
 C                  0.43798900   -4.63683800   -0.38360500
 C                 -0.73354000   -4.03388000    1.71784400
 H                 -1.72287400   -3.32751600    3.47749100
 C                  1.15684000   -4.23048200   -1.47795500
 H                  2.16465200   -2.54072600   -2.38903800
 H                  0.17610800   -5.67988000   -0.24047700
 H                 -0.97530300   -5.07815400    1.88371000
 H                  1.47857100   -4.92572500   -2.24308900
 N                  1.17453600   -1.96705700   -0.69401900
 O                  3.29118900   -0.76185400   -1.89737300
 O                  5.16137500    0.23780000   -1.10335100
 C                 -0.71309500    2.24465300    0.05813700
 C                 -0.90199700    2.78087000   -1.14997500
 H                 -0.55786600    3.78452700   -1.37078800
 C                 -1.13988100    0.85023900    0.48802200
 H                 -1.38229500    2.26134600   -1.96615500
 C                  4.57466200   -0.49856200   -1.88460000
 C                  5.30964300   -1.25602800   -2.97771800
 H                  5.46835100   -2.28711300   -2.64689000
 H                  4.73230600   -1.28674000   -3.90274800
 H                  6.28020700   -0.79316000   -3.15711800
 H                 -1.75918200    0.95591000    1.38852800
 Co                 1.96982300   -0.16869600   -0.68812800
 O                  3.84647000    1.13303400    1.56217900
 O                  2.99895700   -0.80823700    0.77677300
 C                  3.77852100   -0.09417500    1.54418700
 C                  4.64296900   -0.95191700    2.44841600
 H                  4.06393900   -1.76716100    2.88631800
 H                  5.44528500   -1.39544200    1.85042500
 H                  5.08585300   -0.34324700    3.23706100
 O                  1.13515400    0.61122700   -2.30657800
 O                  2.49453400    1.70483400   -1.04077500
 C                  1.81590100    1.67299700   -2.11921600
 C                  1.86900400    2.77250600   -3.12015200
 H                  2.71201600    2.57914600   -3.79219500
 H                  0.95666100    2.80160300   -3.71549500
 H                  2.04122300    3.73049300   -2.62932600
 P                 -2.30660800   -0.03808900   -0.71394500
 O                 -1.63449000   -0.58760200   -1.94926900
 C                 -3.25110100   -1.33253300    0.16905000
 C                 -3.31834900   -2.59557200   -0.42745400
 C                 -4.01538800   -1.06481600    1.31262900
 C                 -4.13699200   -3.58401000    0.11969900
 H                 -2.73889200   -2.80485400   -1.31896600
 C                 -4.82472500   -2.05643800    1.85787000
 H                 -3.98475300   -0.08804500    1.78251900
 C                 -4.88942700   -3.31698500    1.26056600
 H                 -4.18561500   -4.56067000   -0.35064900
 H                 -5.41111500   -1.84335500    2.74572500
 H                 -5.52815500   -4.08577700    1.68331600
 C                 -3.60459500    1.19559200   -1.11405600
 C                 -4.14707500    2.09445400   -0.18618300
 C                 -4.11406800    1.15680100   -2.41730800
 C                 -5.18342400    2.94411600   -0.56344800
 H                 -3.76421600    2.14761600    0.82647600
 C                 -5.15273700    2.00943700   -2.78852000
 H                 -3.69622700    0.46790700   -3.14320500
 C                 -5.68851300    2.90291300   -1.86358700
 H                 -5.59442000    3.64170300    0.15901400
 H                 -5.53973900    1.97389800   -3.80162500
 H                 -6.49672200    3.56662900   -2.15315600
 
59
2b'   SCF Done:  E(RM06) =  -1795.8381882
 C                  2.69744900    3.95825500   -1.31895900
 C                  2.66646600    2.61158200   -1.66175800
 C                  1.47637700    1.87738500   -1.55834100
 C                  0.31585200    2.52937400   -1.10631800
 C                  0.35229300    3.88729000   -0.77322100
 C                  1.53990600    4.60017100   -0.86994900
 H                  3.62941300    4.50916700   -1.39349000
 H                  3.57680600    2.12077500   -1.98701900
 H                 -0.55838800    4.37115100   -0.44026100
 H                  1.56748100    5.64991900   -0.59801800
 C                 -0.99683800    1.82668400   -1.06627000
 O                 -2.05486400    2.45642500   -1.02921700
 N                 -0.97846600    0.45630400   -1.12635600
 C                 -2.23259100   -0.24247100   -1.24579500
 C                 -3.14427300   -0.30501300   -0.14779000
 C                 -2.54616300   -0.85055800   -2.44045600
 C                 -4.37964000   -1.00132100   -0.33448600
 C                 -3.76051700   -1.55188700   -2.60703200
 H                 -1.84951400   -0.78480500   -3.26970600
 C                 -3.68429700    0.21249300    2.02527600
 C                 -5.27892600   -1.04627300    0.76046000
 C                 -4.66442700   -1.62262900   -1.57651100
 H                 -3.97387600   -2.02274400   -3.56060600
 C                 -4.93625300   -0.43832300    1.94058100
 H                 -3.39097800    0.69133500    2.95690400
 H                 -6.22633500   -1.56430600    0.64800300
 H                 -5.60442800   -2.15217500   -1.69670200
 H                 -5.59718200   -0.45121600    2.79991900
 N                 -2.81927200    0.28639900    1.03482400
 C                  1.38014400    0.44714500   -1.90237500
 C                  2.18948300   -0.16840300   -2.77253300
 H                  2.99281300    0.35441200   -3.27974200
 C                  0.27210300   -0.31788200   -1.22200800
 H                  2.06702100   -1.21927300   -3.01118200
 P                  0.68876200   -1.17811100    0.43311500
 C                  2.25204800   -2.08002300    0.13166600
 C                  3.52519800   -1.50748000    0.25114300
 C                  2.13610000   -3.42486700   -0.24628000
 C                  4.66212100   -2.27147100   -0.00192700
 H                  3.64207100   -0.47289000    0.54908700
 C                  3.27653600   -4.18412000   -0.50031700
 H                  1.15605900   -3.88081000   -0.33013500
 C                  4.54021100   -3.60876700   -0.37910100
 H                  5.64416700   -1.82083400    0.09812000
 H                  3.17602100   -5.22552900   -0.78828600
 H                  5.42845000   -4.20103700   -0.57422700
 C                  0.93074800   -0.02073100    1.82903600
 C                  0.23334200   -0.32944600    3.00577600
 C                  1.77569700    1.09712800    1.80761800
 C                  0.38438400    0.46341800    4.14131200
 H                 -0.42626400   -1.18872400    3.03182300
 C                  1.92191900    1.88686600    2.94590500
 H                  2.32020000    1.36362200    0.91139400
 C                  1.22776700    1.57248900    4.11349200
 H                 -0.16017300    0.21377800    5.04615400
 H                  2.57789500    2.75069100    2.91646400
 H                  1.34389900    2.19062000    4.99792100
 O                 -0.43632000   -2.14938700    0.73045500
 H                  0.05373300   -1.20638200   -1.81735300
 
67
2TS4-1x   SCF Done:  E(RM06) =  -2170.1162679
 C                 -3.27518900   -3.77662900    1.77294700
 C                 -2.49886400   -3.32447600    0.70963200
 C                 -1.78014800   -2.12901500    0.80772500
 C                 -1.90661400   -1.34957900    1.98551100
 C                 -2.68650100   -1.81997100    3.05066100
 C                 -3.35683600   -3.03308500    2.95385200
 H                 -3.80970000   -4.71766000    1.68715100
 H                 -2.41968500   -3.91591900   -0.19713500
 H                 -2.77815200   -1.21404800    3.94506200
 H                 -3.95197900   -3.39287900    3.78655000
 C                 -1.36925900    0.04866700    2.08866900
 O                 -1.61646100    0.75266600    3.05965600
 N                 -0.66151500    0.54846600    0.96597800
 C                  0.01111800    1.78800400    1.06376900
 C                 -0.06680800    2.59194900   -0.10857600
 C                  0.79253800    2.22125400    2.12227400
 C                  0.68466100    3.79361600   -0.21803300
 C                  1.50458500    3.43433800    2.03041600
 H                  0.86823600    1.62281100    3.02066000
 C                 -0.90553800    2.82744200   -2.26949500
 C                  0.61634000    4.49464400   -1.44824900
 C                  1.46754900    4.20471800    0.88837200
 H                  2.10544200    3.75238200    2.87586400
 C                 -0.15798500    4.00232000   -2.47119400
 H                 -1.55819900    2.43938500   -3.04234800
 H                  1.18496500    5.41056400   -1.57188900
 H                  2.03897200    5.12425100    0.81868400
 H                 -0.22101400    4.50954500   -3.42637700
 N                 -0.87361600    2.15469100   -1.12859500
 Co                -2.10885000    0.77619600   -0.59129700
 O                 -3.53422400    1.07114600   -1.90959000
 O                 -3.92171200   -0.09871400   -0.12279000
 C                 -0.88879500   -1.61810600   -0.25904900
 C                 -1.44094800   -1.06404000   -1.43812100
 H                 -2.37029900   -1.48309800   -1.81489700
 C                  0.26479400   -0.99769900    0.30104300
 H                 -0.77186200   -0.70426100   -2.21416200
 C                 -4.36992000    0.42504600   -1.18674000
 C                 -5.81027800    0.33425200   -1.57685500
 H                 -6.26793700   -0.56211600   -1.15782900
 H                 -6.33912900    1.20752800   -1.18089900
 H                 -5.91458500    0.34044900   -2.66266000
 H                  0.59793700   -1.41006600    1.25027900
 P                  1.75799400   -0.61566800   -0.71673500
 C                  3.02463300    0.09886800    0.39493100
 C                  3.82765400    1.11295400   -0.14234500
 C                  3.26031100   -0.34175100    1.70541600
 C                  4.85108100    1.67636300    0.61766600
 H                  3.65065900    1.46407200   -1.15234900
 C                  4.28316400    0.22600500    2.46077500
 H                  2.65316300   -1.12202100    2.15033800
 C                  5.08039300    1.23439900    1.91891900
 H                  5.46611800    2.46198700    0.19113900
 H                  4.45549600   -0.11938500    3.47486500
 H                  5.87688400    1.67398200    2.51053700
 C                  2.33340800   -2.29364900   -1.18296400
 C                  2.38910200   -2.59794800   -2.54827800
 C                  2.71101200   -3.26257600   -0.24308400
 C                  2.81797000   -3.85635000   -2.96803700
 H                  2.10013300   -1.85270900   -3.28046500
 C                  3.13703300   -4.51792400   -0.66839200
 H                  2.67535200   -3.04974900    0.81917400
 C                  3.19077100   -4.81723500   -2.03035300
 H                  2.85934500   -4.08341300   -4.02844400
 H                  3.42785800   -5.26297900    0.06493700
 H                  3.52378300   -5.79674700   -2.35820900
 O                  1.55071600    0.24326400   -1.94354100
 
67
2TS4-2x   SCF Done:  E(RM06) =  -2170.1192202
 C                  1.33733600   -4.53991500    0.41562200
 C                  1.07021600   -3.52886000   -0.50277300
 C                  0.52428300   -2.30940100   -0.08954800
 C                  0.19984700   -2.13397700    1.27920900
 C                  0.47477400   -3.15991100    2.19303500
 C                  1.05160900   -4.35113000    1.77001300
 H                  1.77710100   -5.47313300    0.07784500
 H                  1.30777200   -3.67031400   -1.55235800
 H                  0.21593100   -3.01901500    3.23599400
 H                  1.26641000   -5.13501300    2.48867900
 C                 -0.55700600   -0.93955700    1.80083300
 O                 -0.92558300   -0.88300200    2.96646900
 N                 -0.91537700    0.04227800    0.85445500
 C                 -1.41237900    1.30045300    1.25105700
 C                 -2.35563500    1.85915600    0.33894400
 C                 -0.98864900    2.06723200    2.32495400
 C                 -2.81312500    3.19620700    0.48966800
 C                 -1.47672200    3.37946100    2.49733000
 H                 -0.26817500    1.66797100    3.02541000
 C                 -3.59867900    1.57302500   -1.61356400
 C                 -3.68952300    3.70088700   -0.50338000
 C                 -2.35772100    3.94575500    1.60215500
 H                 -1.13041700    3.95473000    3.34963700
 C                 -4.06338400    2.89962700   -1.55578300
 H                 -3.91234600    0.90396000   -2.40605800
 H                 -4.05182400    4.72076000   -0.42451300
 H                 -2.70512900    4.96534200    1.73073400
 H                 -4.72487900    3.26075400   -2.33399300
 N                 -2.78401200    1.06686400   -0.69834900
 Co                -2.40369400   -0.81051200   -0.42034600
 O                 -3.85734400   -1.64900900   -1.43876900
 O                 -2.69490300   -2.77817300    0.00175100
 C                  0.22345000   -1.19547200   -1.02107100
 C                 -0.93058500   -1.26870200   -1.84966400
 H                 -1.23553200   -2.24463400   -2.22104300
 C                  0.46733700    0.08816500   -0.47588800
 H                 -1.09626000   -0.46160000   -2.56156500
 C                 -3.66165800   -2.75200900   -0.82077400
 C                 -4.51849400   -3.94960500   -1.07318700
 H                 -4.04439100   -4.56977500   -1.84100100
 H                 -4.60948000   -4.54789400   -0.16581100
 H                 -5.50407800   -3.65179800   -1.43165700
 H                  0.07368100    0.92215600   -1.04891500
 P                  2.05330400    0.56846100    0.36312300
 O                  2.02883500    0.52409800    1.87722900
 C                  3.37978000   -0.50499900   -0.30207700
 C                  3.67756100   -0.57913400   -1.66975300
 C                  4.13512000   -1.24995400    0.60989600
 C                  4.71602500   -1.39224600   -2.11453700
 H                  3.10468000   -0.00884700   -2.39203400
 C                  5.17433100   -2.06354700    0.15897000
 H                  3.90985600   -1.19770400    1.66882300
 C                  5.46542000   -2.13611800   -1.20126400
 H                  4.94075300   -1.44487100   -3.17491700
 H                  5.75360200   -2.63995300    0.87298000
 H                  6.27450600   -2.76917300   -1.55131400
 C                  2.39389900    2.26147100   -0.24463800
 C                  2.93938300    3.17451500    0.66636500
 C                  2.16055000    2.66489900   -1.56672800
 C                  3.24740100    4.47182600    0.26094300
 H                  3.11682300    2.87367800    1.69282600
 C                  2.46987100    3.96294700   -1.96690200
 H                  1.73769200    1.97674500   -2.29089000
 C                  3.01346500    4.86739500   -1.05490200
 H                  3.66729800    5.17264500    0.97514100
 H                  2.28340700    4.26739000   -2.99165900
 H                  3.25227000    5.87828200   -1.36935200
 
67
2TS4-3x   SCF Done:  E(RM06) =  -2170.1194307
 C                 -4.13798200   -3.10295000    0.37809200
 C                 -3.62978200   -2.09008500   -0.43154900
 C                 -2.25094600   -1.96511800   -0.62370200
 C                 -1.38827000   -2.88924900   -0.00829300
 C                 -1.90655500   -3.92136500    0.77933300
 C                 -3.27723500   -4.01647400    0.98966000
 H                 -5.20920900   -3.17935800    0.53368300
 H                 -4.30122400   -1.38286800   -0.90572000
 H                 -1.22993300   -4.64225700    1.22425100
 H                 -3.67582300   -4.80325600    1.62119200
 C                  0.05744200   -2.88773700   -0.35541900
 O                  0.67853700   -3.93370400   -0.49916200
 N                  0.67868700   -1.63605700   -0.54026600
 C                  1.73365500   -1.52484000   -1.47862600
 C                  2.75401100   -0.61915700   -1.10231100
 C                  1.79656300   -2.13330100   -2.71820700
 C                  3.84347900   -0.33494700   -1.96138300
 C                  2.88408400   -1.86043200   -3.57836200
 H                  1.02579100   -2.82723600   -3.03103900
 C                  3.56494500    0.76876900    0.56697900
 C                  4.82677800    0.56231400   -1.47515700
 C                  3.88591100   -0.98356800   -3.22182800
 H                  2.92150400   -2.35722500   -4.54191600
 C                  4.68594600    1.10310100   -0.21785700
 H                  3.42997700    1.18760600    1.55688300
 H                  5.68311800    0.80813000   -2.09457000
 H                  4.71599700   -0.78697400   -3.89196200
 H                  5.42230600    1.78801600    0.18511300
 N                  2.62598200   -0.06436000    0.14027500
 Co                 1.12482600   -0.77240500    1.12260800
 O                  1.48485500   -0.09800200    2.98212400
 O                 -0.01670800   -1.61062400    2.55771000
 C                 -1.65255400   -0.92284000   -1.49622700
 C                 -2.03500900   -0.74146300   -2.76676500
 H                 -2.82374100   -1.34239100   -3.20826500
 H                 -1.57559900    0.01183100   -3.39773700
 C                  0.58829400   -0.89230300    3.41652400
 C                  0.23396100   -0.95257000    4.86896700
 H                 -0.59824400   -0.26588500    5.05649400
 H                 -0.09118900   -1.95714200    5.14295100
 H                  1.07739800   -0.64620000    5.48848400
 C                 -0.56500900   -0.12352000   -0.87739700
 H                  0.07563700    0.36468100   -1.60661200
 P                 -1.19647300    1.14218100    0.32025400
 O                 -1.82307400    0.61089500    1.59112700
 C                 -2.49608600    2.04513900   -0.63023000
 C                 -2.22231800    2.78889800   -1.78628500
 C                 -3.81596700    1.96306700   -0.16835000
 C                 -3.25020900    3.43960300   -2.46411800
 H                 -1.21066500    2.86757900   -2.16717400
 C                 -4.84287500    2.61548500   -0.84992800
 H                 -4.03746200    1.39471900    0.72740400
 C                 -4.56273700    3.35373100   -1.99808300
 H                 -3.02551100    4.01475300   -3.35669200
 H                 -5.86090500    2.54804300   -0.47964300
 H                 -5.36221000    3.86237100   -2.52725500
 C                  0.11586800    2.37281100    0.64070300
 C                  0.20029200    2.87314600    1.94666300
 C                  0.94919700    2.90726900   -0.35242400
 C                  1.10132200    3.89132900    2.25389000
 H                 -0.43811000    2.46678700    2.72234100
 C                  1.84778900    3.92407500   -0.04025900
 H                  0.91309700    2.53456700   -1.36998300
 C                  1.92408400    4.42046500    1.26158200
 H                  1.15785300    4.26941000    3.26951800
 H                  2.48943900    4.32894800   -0.81606200
 H                  2.62241700    5.21628300    1.49987300
 
67
2TS4-4x   SCF Done:  E(RM06) =  -2170.1163055
 C                  3.97401300    3.81587400    0.09002300
 C                  3.72805200    2.52195300   -0.36250000
 C                  2.42830200    2.11723000   -0.68156700
 C                  1.37468900    3.04060000   -0.56132600
 C                  1.63463000    4.34878000   -0.13850900
 C                  2.92562200    4.73038600    0.20739100
 H                  4.98536600    4.11146900    0.34983400
 H                  4.54398500    1.81338700   -0.45905900
 H                  0.81811400    5.06041200   -0.08321000
 H                  3.11746200    5.73889000    0.55826500
 C                  0.01748200    2.70260300   -1.07690200
 O                 -0.61379800    3.52683100   -1.73438300
 N                 -0.49004100    1.41368200   -0.82686500
 C                 -1.40994900    0.89296600   -1.77467900
 C                 -2.55792100    0.28443500   -1.21847800
 C                 -1.24944900    0.89651600   -3.14642700
 C                 -3.54509600   -0.31834400   -2.03618600
 C                 -2.22460500    0.29351000   -3.97078800
 H                 -0.37827900    1.35885300   -3.59510300
 C                 -3.72770400   -0.18916400    0.72636200
 C                 -4.67285800   -0.87236300   -1.38116000
 C                 -3.34739700   -0.30402600   -3.43997000
 H                 -2.07742600    0.30470700   -5.04543200
 C                 -4.76066600   -0.80213200   -0.01013100
 H                 -3.77064600   -0.12961800    1.80738900
 H                 -5.45699000   -1.34147300   -1.96639400
 H                 -4.09116400   -0.75930600   -4.08527400
 H                 -5.61090200   -1.21293800    0.52080900
 N                 -2.66090500    0.33902800    0.14406300
 Co                -1.15908900    1.21504600    0.97259000
 O                 -1.67749500    1.21412200    2.91974700
 O                  0.17299800    2.10170800    2.20426000
 C                  2.12737300    0.74220600   -1.17004100
 C                  2.73920900    0.24293600   -2.26223000
 H                  3.48167600    0.82676800   -2.79542600
 H                  2.52904000   -0.74525800   -2.65286300
 C                 -0.59002600    1.82013800    3.18566300
 C                 -0.20393800    2.15951900    4.59129800
 H                 -1.08206500    2.20214500    5.23584700
 H                  0.46796100    1.38396300    4.97358600
 H                  0.33296200    3.10886300    4.62106400
 C                  1.10501800    0.07006700   -0.38021200
 H                  1.13013500    0.32476300    0.67470900
 P                  0.72370500   -1.69936500   -0.62804700
 C                  2.31467900   -2.58568600   -0.37342500
 C                  3.20336900   -2.25601200    0.65880100
 C                  2.61829100   -3.64804800   -1.23224400
 C                  4.37782400   -2.98469100    0.82835700
 H                  2.98825500   -1.43072300    1.32877900
 C                  3.79571500   -4.37480400   -1.05767900
 H                  1.94021700   -3.90636700   -2.03795100
 C                  4.67542500   -4.04524800   -0.02844500
 H                  5.06207700   -2.72267200    1.62887400
 H                  4.02330900   -5.19751500   -1.72786600
 H                  5.59179700   -4.61099100    0.10579000
 C                 -0.33553600   -2.22603400    0.76099500
 C                 -1.41908900   -3.06108700    0.46919200
 C                 -0.06517700   -1.88038400    2.09211800
 C                 -2.22838700   -3.54218900    1.49782800
 H                 -1.63289000   -3.32926200   -0.55943600
 C                 -0.88077200   -2.35775000    3.11469200
 H                  0.78016100   -1.24709900    2.33962400
 C                 -1.96199700   -3.18951600    2.81942000
 H                 -3.06764000   -4.18899400    1.26376100
 H                 -0.67122600   -2.08086000    4.14253500
 H                 -2.59385700   -3.56198600    3.61933100
 O                  0.11607800   -2.04357900   -1.97177900
 
67
2TS5A-d   SCF Done:  E(RM06) =  -2170.132799
 C                  2.71242700    4.27064300    0.68813300
 C                  1.88482800    3.41521200   -0.03010600
 C                  1.60140700    2.13096100    0.45136500
 C                  2.17464900    1.72710800    1.67170300
 C                  3.01590400    2.58873100    2.38493400
 C                  3.28123600    3.86194700    1.89942100
 H                  2.91438600    5.26618700    0.30565200
 H                  1.44861500    3.73993000   -0.96936100
 H                  3.45237900    2.24867300    3.31740200
 H                  3.92497600    4.53475900    2.45570500
 C                  1.96337500    0.34850200    2.16053000
 O                  2.66914800   -0.17217100    3.01988200
 N                  0.92036700   -0.35708400    1.56571200
 C                  0.86176400   -1.77807000    1.69282300
 C                  1.05892200   -2.54774600    0.50801500
 C                  0.59357200   -2.39060300    2.89391300
 C                  0.87449600   -3.96111800    0.59084500
 C                  0.48108700   -3.79526100    2.97672300
 H                  0.44638900   -1.78182400    3.77766200
 C                  1.46003300   -2.70033500   -1.77469800
 C                  0.96957100   -4.72124700   -0.59780100
 C                  0.59877200   -4.56294300    1.84591700
 H                  0.27198000   -4.25623500    3.93559400
 C                  1.23687800   -4.08652200   -1.78371600
 H                  1.72605200   -2.18820000   -2.69096900
 H                  0.82394800   -5.79558500   -0.55492700
 H                  0.47765500   -5.64020500    1.88924900
 H                  1.30367000   -4.62661600   -2.72012800
 N                  1.39807600   -1.94382900   -0.68297800
 Co                 2.22351500   -0.13248900   -1.03109800
 O                  3.55421900    1.22080500   -1.65510000
 O                  3.90579700   -0.91140500   -1.86946500
 C                  0.03764500    0.23657600    0.61059500
 C                  0.69552500    1.20343100   -0.28147600
 H                 -0.02176400    1.77499000   -0.86771300
 C                 -1.24175700   -0.18970700    0.53052400
 H                 -1.59174700   -0.96209600    1.20664300
 H                  1.02946200    0.57059400   -1.58386200
 C                  4.32455800    0.27897300   -2.03408200
 C                  5.67466500    0.55797900   -2.61447600
 H                  6.41202300    0.57596000   -1.80505900
 H                  5.95912200   -0.23029000   -3.31260600
 H                  5.69151600    1.52816000   -3.11163900
 P                 -2.41426500    0.32538200   -0.73043700
 O                 -1.92754200    0.17153200   -2.16154000
 C                 -3.89782400   -0.69877300   -0.42514300
 C                 -4.37523000   -1.50560200   -1.46312200
 C                 -4.56810400   -0.68390800    0.80507600
 C                 -5.50828800   -2.29575700   -1.27048900
 H                 -3.86162300   -1.51624700   -2.41821100
 C                 -5.69763000   -1.47600500    0.99374400
 H                 -4.21571600   -0.05458900    1.61606900
 C                 -6.16877100   -2.28262500   -0.04353400
 H                 -5.87283500   -2.92022000   -2.07976400
 H                 -6.21291800   -1.46069800    1.94864600
 H                 -7.05086000   -2.89709700    0.10555000
 C                 -2.90775200    2.05534000   -0.39168600
 C                 -3.43878900    2.81086400   -1.44620700
 C                 -2.79339800    2.63045900    0.87956200
 C                 -3.85217900    4.12287200   -1.22830700
 H                 -3.52220200    2.37829600   -2.43757600
 C                 -3.20988300    3.94374800    1.09306100
 H                 -2.37194900    2.06179200    1.70113300
 C                 -3.73998400    4.68999300    0.04135200
 H                 -4.25890100    4.70280200   -2.05045500
 H                 -3.11439900    4.38468400    2.08004000
 H                 -4.06059100    5.71314900    0.20940000
 
67
2IN9A-d   SCF Done:  E(RM06) =  -2170.1461671
 C                  2.61120000    4.17138500    1.14319900
 C                  1.83262300    3.35813400    0.32881300
 C                  1.55768900    2.03276600    0.69811400
 C                  2.09678400    1.55101900    1.90695300
 C                  2.89314200    2.36943300    2.71642000
 C                  3.14617400    3.68129300    2.34060500
 H                  2.80422800    5.19769700    0.84685000
 H                  1.42570100    3.74687400   -0.59872300
 H                  3.30286100    1.96635400    3.63580200
 H                  3.75399200    4.32208300    2.97032800
 C                  1.88553700    0.13754200    2.28082100
 O                  2.56695300   -0.44225400    3.12277600
 N                  0.86967600   -0.52724200    1.59920800
 C                  0.83182400   -1.95204100    1.62331800
 C                  1.15034200   -2.63851800    0.41521300
 C                  0.49196700   -2.64350400    2.76193000
 C                  1.04305500   -4.06402200    0.41670300
 C                  0.43402300   -4.05281700    2.76261800
 H                  0.25378800   -2.08993000    3.66217500
 C                  1.75689900   -2.66447000   -1.82729900
 C                  1.29672500   -4.76223400   -0.78531800
 C                  0.69161000   -4.74790200    1.60904100
 H                  0.16665500   -4.57546400    3.67416500
 C                  1.64048700   -4.05994400   -1.91061100
 H                  2.06006800   -2.10139300   -2.69959300
 H                  1.21378200   -5.84393400   -0.79891300
 H                  0.62959300   -5.83076700    1.58461600
 H                  1.83568900   -4.54993300   -2.85651500
 N                  1.53667500   -1.95767800   -0.72103100
 Co                 2.13203100   -0.01535600   -1.07342700
 O                  3.19622500    1.47263200   -1.75569500
 O                  3.93484600   -0.55507800   -2.02109800
 C                  0.02954400    0.12092800    0.63571300
 C                  0.73873200    1.13089300   -0.13735700
 H                  0.13612500    1.65564400   -0.87213600
 C                 -1.24211700   -0.31595300    0.47698900
 H                 -1.59864300   -1.14670700    1.07621600
 H                  1.25983500    0.04501600   -2.21999300
 C                  4.11266300    0.68810900   -2.18765400
 C                  5.34497600    1.23430400   -2.83414600
 H                  6.16063700    1.22745000   -2.10405800
 H                  5.64200000    0.60064100   -3.67152700
 H                  5.18899500    2.25814200   -3.17329900
 P                 -2.39098800    0.27228300   -0.76542700
 O                 -1.94942600    0.08855200   -2.20860700
 C                 -3.92940900   -0.65849200   -0.42185900
 C                 -4.49520400   -1.42531800   -1.44522500
 C                 -4.55410100   -0.60847400    0.83147700
 C                 -5.67128000   -2.13981800   -1.21657600
 H                 -4.01605700   -1.46573700   -2.41718900
 C                 -5.72697900   -1.32443900    1.05636200
 H                 -4.13104500   -0.01099800    1.63264800
 C                 -6.28695200   -2.09053200    0.03249700
 H                 -6.10412300   -2.73376600   -2.01511000
 H                 -6.20622800   -1.28206700    2.02911600
 H                 -7.20224400   -2.64634500    0.20963800
 C                 -2.78533900    2.02885300   -0.42780100
 C                 -3.30194600    2.80287500   -1.47604400
 C                 -2.62244900    2.60519100    0.83757300
 C                 -3.64984800    4.13400000   -1.25890700
 H                 -3.42547700    2.36885200   -2.46261900
 C                 -2.97202400    3.93799200    1.05050900
 H                 -2.21357200    2.02132000    1.65467400
 C                 -3.48667000    4.70277300    0.00441600
 H                 -4.04595400    4.72726100   -2.07677200
 H                 -2.83743400    4.37903800    2.03291600
 H                 -3.75650000    5.74056600    0.17206700

67
2TS6A-d   SCF Done:  E(RM06) =  -2170.1285602
 C                  0.25171000    5.40407500   -1.38962700
 C                  0.68351900    4.26355600   -0.73960600
 C                 -0.02790300    3.04855300   -0.87537300
 C                 -1.18502200    3.03175100   -1.68601000
 C                 -1.61533700    4.20035500   -2.33395400
 C                 -0.90259100    5.37852500   -2.19296500
 H                  0.80818200    6.32931400   -1.27806100
 H                  1.57474100    4.28769800   -0.12072600
 H                 -2.51068000    4.16532800   -2.94354100
 H                 -1.23360300    6.27963000   -2.69782700
 C                 -1.97433000    1.80768600   -1.80832100
 O                 -3.05921000    1.76624800   -2.39295300
 N                 -1.44235500    0.65097700   -1.21194300
 C                 -2.27971300   -0.51361600   -1.25502100
 C                 -2.91770800   -0.98510600   -0.07248300
 C                 -2.55900200   -1.09243600   -2.47307500
 C                 -3.93409600   -1.98075300   -0.21636600
 C                 -3.50362200   -2.12936500   -2.59343700
 H                 -2.05868200   -0.71418500   -3.35657000
 C                 -3.31785100   -0.88412900    2.21999400
 C                 -4.67123700   -2.36441900    0.92781100
 C                 -4.19988300   -2.54668600   -1.48788000
 H                 -3.69629500   -2.56590500   -3.56683200
 C                 -4.39172600   -1.78234100    2.13597900
 H                 -3.03183600   -0.47857600    3.17993400
 H                 -5.45413700   -3.10895400    0.82844500
 H                 -4.96700400   -3.30981900   -1.56486000
 H                 -4.94534800   -2.02615700    3.03414600
 N                 -2.57453800   -0.51818000    1.17919000
 Co                -0.85043700    0.34135800    1.71691700
 O                 -1.02887700    0.19207600    3.64488400
 O                  0.74811700    0.97460200    2.72561000
 C                 -0.24591700    0.63216200   -0.44625700
 C                  0.38991300    1.85107300   -0.22970600
 H                  1.28040800    1.87111400    0.37891900
 C                  0.17682300   -0.64366400    0.08973500
 H                 -0.41550700   -1.49142100   -0.23418300
 C                  0.16015600    0.64167800    3.79914200
 C                  0.80317100    0.73244100    5.13724000
 H                  1.39840900    1.64441100    5.20661700
 H                  0.05389200    0.70740200    5.92813400
 H                  1.47838900   -0.12006700    5.26170800
 P                  1.82562400   -1.23932900    0.45303000
 O                  2.01114200   -1.76850100    1.86783200
 C                  2.12231300   -2.60165100   -0.74534400
 C                  2.93662100   -3.66987700   -0.34635300
 C                  1.59042500   -2.59523900   -2.04109700
 C                  3.21524500   -4.71158900   -1.22901300
 H                  3.34572500   -3.69069900    0.65783800
 C                  1.87225200   -3.63763300   -2.92298000
 H                  0.95101300   -1.78096900   -2.36455400
 C                  2.68502600   -4.69619300   -2.51882000
 H                  3.84495300   -5.53534200   -0.90808500
 H                  1.45374900   -3.62379200   -3.92425700
 H                  2.90192500   -5.50811400   -3.20565700
 C                  3.10100700    0.01799700    0.06945500
 C                  3.87116000    0.53035900    1.11929700
 C                  3.34381700    0.45674000   -1.23907900
 C                  4.86702400    1.47302400    0.86530000
 H                  3.69382900    0.19078600    2.13330800
 C                  4.33960700    1.39726300   -1.48979200
 H                  2.76255500    0.06526900   -2.06698500
 C                  5.10151800    1.90825700   -0.43783400
 H                  5.45991700    1.86409100    1.68598700
 H                  4.52257300    1.72967700   -2.50655400
 H                  5.87860000    2.63982400   -0.63529400
 H                 -1.48166700    1.66293300    1.83167200
 
67
2IN10A-d   SCF Done:  E(RM06) =  -2170.1667104
 C                  5.17939300   -0.37491600    3.25438100
 C                  3.81503700   -0.15842600    3.21904100
 C                  3.10349300   -0.27497300    2.00344200
 C                  3.81635800   -0.61281500    0.83150500
 C                  5.20535000   -0.82348600    0.88233300
 C                  5.88254800   -0.70943300    2.08248300
 H                  5.71450800   -0.28533900    4.19448100
 H                  3.27587400    0.10216300    4.12438300
 H                  5.73197900   -1.07846500   -0.02999900
 H                  6.95343600   -0.87766600    2.12156200
 C                  3.11872000   -0.74854900   -0.44542200
 O                  3.69813600   -1.00005700   -1.50480800
 N                  1.71937500   -0.58606400   -0.41723100
 C                  1.04856800   -0.85386200   -1.66445100
 C                  0.51888700    0.18603100   -2.47918400
 C                  1.07365100   -2.14938000   -2.13122400
 C                  0.18086700   -0.13475000   -3.83166300
 C                  0.63501100   -2.47561700   -3.42858800
 H                  1.47802100   -2.92550000   -1.49176600
 C                 -0.02424500    2.41893500   -2.85944300
 C                 -0.20380100    0.91425800   -4.69723900
 C                  0.23461500   -1.47743700   -4.27933600
 H                  0.66202500   -3.50810300   -3.75762300
 C                 -0.25949900    2.20031900   -4.22367900
 H                 -0.16128100    3.40482100   -2.43357000
 H                 -0.44904200    0.68469000   -5.72897000
 H                 -0.04725300   -1.69438600   -5.30423800
 H                 -0.53085000    3.03615000   -4.85639000
 N                  0.32060800    1.45903800   -2.00475800
 Co                 0.00227400    2.02189900   -0.12647300
 O                 -0.20250200    3.01932400    1.54989900
 O                  0.51815400    4.05045900   -0.22393900
 C                  1.01578900   -0.20362000    0.73509500
 C                  1.69786300   -0.04923500    1.91105600
 H                  1.15176800    0.26567600    2.79131300
 C                 -0.39056500    0.23806700    0.63660800
 H                 -1.40088800    2.16956900   -0.42034900
 C                  0.22208800    4.09953800    1.00734600
 C                  0.36943500    5.34635000    1.81903200
 H                 -0.53432400    5.51813200    2.40774000
 H                  1.20007600    5.22433900    2.52068600
 H                  0.56718100    6.20461200    1.17789400
 P                 -1.81659300   -0.71726400    0.00595600
 O                 -2.14040200   -0.66350800   -1.47431300
 C                 -1.63807900   -2.46308300    0.54665800
 C                 -1.05120300   -2.82758600    1.76644600
 C                 -2.12711300   -3.46370600   -0.30295400
 C                 -0.96309600   -4.17046400    2.12910600
 H                 -0.65782700   -2.07292000    2.43763400
 C                 -2.03719000   -4.80533000    0.06310100
 H                 -2.57236700   -3.19181000   -1.25338500
 C                 -1.45616400   -5.16061900    1.27964500
 H                 -0.50580000   -4.44259400    3.07496700
 H                 -2.41972600   -5.57158800   -0.60362200
 H                 -1.38558500   -6.20558600    1.56428600
 C                 -3.22136500   -0.01535500    0.96303700
 C                 -4.27542000    0.56162100    0.24614700
 C                 -3.28142200   -0.04522900    2.36254500
 C                 -5.36937000    1.10708300    0.91796100
 H                 -4.23857300    0.58564400   -0.83696500
 C                 -4.37546500    0.49874900    3.03108700
 H                 -2.48021800   -0.49441200    2.93962700
 C                 -5.42082500    1.07719900    2.30994400
 H                 -6.17927800    1.55576900    0.35166700
 H                 -4.41155200    0.47038700    4.11542700
 H                 -6.27196300    1.50180900    2.83265400
 H                 -0.70492100    0.53006900    1.63827100
 
67
2TS7A-d   SCF Done:  E(RM06) =  -2170.1551688
 C                  4.82515700    2.03201600   -2.86045000
 C                  3.55593100    1.49145900   -2.92353100
 C                  2.83145200    1.22221800   -1.73823900
 C                  3.43541200    1.52081700   -0.49589000
 C                  4.73083300    2.06604600   -0.44874000
 C                  5.42152600    2.32241100   -1.61851200
 H                  5.37023900    2.23356400   -3.77737300
 H                  3.10175800    1.26501200   -3.88311800
 H                  5.17525500    2.28177900    0.51592700
 H                  6.42004700    2.74444000   -1.58149400
 C                  2.72266900    1.25975100    0.75011000
 O                  3.21705500    1.46113800    1.86245900
 N                  1.40817200    0.75872500    0.63697800
 C                  0.71971400    0.57468000    1.88834300
 C                  0.48162100   -0.72234400    2.42080800
 C                  0.42403700    1.69143400    2.63697600
 C                  0.03565600   -0.82633400    3.77484900
 C                 -0.08649200    1.58340500    3.94519800
 H                  0.61878600    2.67092200    2.21674300
 C                  0.53456600   -3.04185700    2.23388300
 C                 -0.10188600   -2.11532700    4.33886900
 C                 -0.25181800    0.34643700    4.51496300
 H                 -0.31482300    2.48428200    4.50350900
 C                  0.18147400   -3.22227900    3.57920100
 H                  0.69335300   -3.89626500    1.58771900
 H                 -0.42993900   -2.20977400    5.36871600
 H                 -0.60137000    0.24454300    5.53696200
 H                  0.10180500   -4.22654300    3.97661300
 N                  0.65895300   -1.84855100    1.65968300
 Co                 0.68012200   -1.93994000   -0.29637300
 O                  0.87322900   -2.56507800   -2.19224500
 O                  1.85780800   -3.56482400   -0.53295200
 C                  0.82859600    0.40352000   -0.59623500
 C                  1.52964100    0.64873400   -1.75150700
 H                  1.07934200    0.38096700   -2.69857400
 C                 -0.48398200   -0.29098600   -0.67592500
 H                 -0.79557200   -1.72998800   -0.30814900
 C                  1.63342400   -3.50338200   -1.78611700
 C                  2.20694700   -4.50609800   -2.73553800
 H                  1.46475300   -5.29199000   -2.91102100
 H                  2.43291600   -4.03922900   -3.69541100
 H                  3.10280500   -4.96712300   -2.31938400
 P                 -2.06385100    0.33760200    0.05764400
 O                 -2.37821100   -0.06854700    1.48022000
 C                 -2.07402400    2.15522400   -0.14348800
 C                 -1.55913500    2.79495200   -1.27948800
 C                 -2.64913600    2.92163700    0.87801000
 C                 -1.62230500    4.18247700   -1.38821200
 H                 -1.10555200    2.22174500   -2.07935000
 C                 -2.71046500    4.30915300    0.76342900
 H                 -3.04437700    2.43461400    1.76236500
 C                 -2.19776500    4.94083500   -0.36866700
 H                 -1.21874300    4.67079200   -2.26922400
 H                 -3.15768100    4.89495400    1.55995900
 H                 -2.24424200    6.02156500   -0.45630700
 C                 -3.34051000   -0.33769000   -1.07608300
 C                 -4.37168500   -1.09545100   -0.50863400
 C                 -3.33928600   -0.10627300   -2.45865400
 C                 -5.38177000   -1.62193200   -1.31313900
 H                 -4.38455400   -1.27292900    0.56056500
 C                 -4.34972400   -0.63365500   -3.25837500
 H                 -2.55706600    0.48628300   -2.92026700
 C                 -5.37167100   -1.39329700   -2.68738200
 H                 -6.17505500   -2.21008600   -0.86318800
 H                 -4.33976500   -0.44954800   -4.32776200
 H                 -6.15788400   -1.80328100   -3.31319000
 H                 -0.71091000   -0.39889000   -1.73534500
 
67
2IN11A-d   SCF Done:  E(RM06) =  -2170.1641623
 C                  3.77064300    3.79558700   -2.15239700
 C                  2.69664100    2.95217300   -2.35508100
 C                  2.18558100    2.17138900   -1.28993200
 C                  2.79944400    2.27874000   -0.01991900
 C                  3.89428700    3.14062000    0.16793800
 C                  4.37756800    3.89499500   -0.88514900
 H                  4.15256000    4.38799300   -2.97804900
 H                  2.23384900    2.87639100   -3.33410600
 H                  4.34899300    3.20418200    1.14977200
 H                  5.22087200    4.56101000   -0.73762800
 C                  2.30787200    1.49043100    1.10591700
 O                  2.83508400    1.51255700    2.22190700
 N                  1.17807200    0.68161500    0.87009400
 C                  0.71888300   -0.07826400    2.00266700
 C                  0.91332500   -1.48533300    2.07320200
 C                  0.20731100    0.60349400    3.08445400
 C                  0.62675100   -2.14783600    3.30744400
 C                 -0.12916100   -0.06408400    4.27730100
 H                  0.08124300    1.67713700    3.01560000
 C                  1.64990800   -3.48476400    1.13595100
 C                  0.91313100   -3.52964200    3.40838300
 C                  0.09207700   -1.41358300    4.39401100
 H                 -0.54056700    0.50166200    5.10564200
 C                  1.45629200   -4.18868600    2.33419100
 H                  2.02497600   -3.99081800    0.25484100
 H                  0.70738800   -4.04675600    4.33980800
 H                 -0.12951300   -1.93774100    5.31777100
 H                  1.70888000   -5.24115900    2.37672700
 N                  1.36461400   -2.19258900    0.98491100
 Co                 1.22359100   -1.65477300   -0.88713000
 O                  1.29996700   -1.65415000   -2.91434200
 O                  2.77861100   -2.64173800   -1.66474400
 C                  0.61388800    0.51684800   -0.41317800
 C                  1.08786300    1.28497900   -1.45079200
 H                  0.62627500    1.18454400   -2.42412000
 C                 -0.63044100   -0.30871000   -0.63776500
 H                 -0.54506700   -1.42351700   -0.45458900
 C                  2.36567800   -2.34293600   -2.83488400
 C                  3.09429600   -2.81408900   -4.05479800
 H                  2.83473500   -3.86073200   -4.24491100
 H                  2.81453100   -2.22332700   -4.92696300
 H                  4.17324100   -2.76499100   -3.89762600
 P                 -2.25693900    0.00562100    0.23968500
 O                 -2.42414100   -0.75576500    1.53466000
 C                 -2.43701000    1.80482900    0.47128100
 C                 -2.06109400    2.74343500   -0.49962100
 C                 -2.99538200    2.24461900    1.67873800
 C                 -2.24769700    4.10352500   -0.26311500
 H                 -1.62274200    2.42389100   -1.43715100
 C                 -3.18125900    3.60629700    1.90787900
 H                 -3.28127800    1.52534200    2.43762200
 C                 -2.80809800    4.53608000    0.93850300
 H                 -1.95204300    4.82463300   -1.01792200
 H                 -3.61596400    3.93930900    2.84462700
 H                 -2.95176100    5.59643900    1.11947200
 C                 -3.48790100   -0.55628900   -0.99601900
 C                 -4.31887800   -1.62495100   -0.63941000
 C                 -3.62240900    0.02912600   -2.26261000
 C                 -5.27160400   -2.10200100   -1.53897500
 H                 -4.22137100   -2.08352200    0.33790900
 C                 -4.57580100   -0.45049700   -3.15637700
 H                 -2.98968900    0.85760900   -2.56035900
 C                 -5.40112700   -1.51674600   -2.79649400
 H                 -5.91028800   -2.93198800   -1.25483500
 H                 -4.67380300    0.00898200   -4.13449400
 H                 -6.14218300   -1.88940900   -3.49630100
 H                 -0.87057800   -0.22357900   -1.69644400
 
75
2TS3-1y   SCF Done:  E(RM06) =  -2399.169417
 C                  2.36905200    3.94517000   -1.50616100
 C                  1.95886800    2.62745200   -1.69000400
 C                  1.38295700    1.91859700   -0.63048600
 C                  1.26616600    2.54056000    0.62479900
 C                  1.66190100    3.86855900    0.80439300
 C                  2.20358300    4.57339200   -0.26567000
 H                  2.81742500    4.48969800   -2.33169500
 H                  2.06600600    2.16372300   -2.66353000
 H                  1.56386400    4.32807300    1.78265000
 H                  2.51293400    5.60543900   -0.13516200
 C                  0.85730300    1.69237400    1.77459700
 O                  0.66805600    2.14329400    2.91609300
 N                  0.78901500    0.38462300    1.41165200
 C                  0.76306700   -0.69319700    2.28974800
 C                  0.87466300   -1.96117600    1.64395700
 C                  0.64030200   -0.67341600    3.67433100
 C                  0.82193400   -3.17345900    2.37939800
 C                  0.61995300   -1.88216400    4.40602000
 H                  0.54761100    0.26795800    4.19299500
 C                  1.03247500   -3.09173500   -0.37695000
 C                  0.88218200   -4.38097100    1.64315200
 C                  0.70204900   -3.10938400    3.79071700
 H                  0.52599100   -1.82686800    5.48599700
 C                  0.97362500   -4.33935900    0.27294800
 H                  1.10844100   -3.03840900   -1.45432700
 H                  0.84448300   -5.32902100    2.17014000
 H                  0.67244200   -4.02956700    4.36448500
 H                  1.00604800   -5.24545700   -0.32018700
 N                  1.00518300   -1.94820300    0.28397800
 Co                 1.21609000   -0.06490400   -0.38638500
 O                  1.62398700   -0.41877500   -2.34285900
 O                  3.18244200   -1.98205700   -2.38503900
 C                 -0.56867600    1.25363100   -1.35925200
 C                 -1.01868500    2.38019900   -1.85724200
 H                 -0.51137400    3.33232800   -1.83331400
 C                 -0.80409500   -0.06168800   -1.04138400
 H                 -1.99294000    2.34121600   -2.34181600
 C                  2.47789600   -1.03413800   -2.97836700
 C                  2.75457100   -0.74125800   -4.41718900
 H                  1.96494400   -0.12308700   -4.83842400
 H                  3.70378100   -0.19851600   -4.47498400
 H                  2.86073500   -1.66371000   -4.99186100
 O                  3.08656900   -0.17936500    0.23430000
 C                  4.21584700    0.12513200   -0.31452300
 O                  4.38479500    0.58733800   -1.45020800
 C                  5.40970300   -0.15252000    0.58980600
 H                  6.33763900    0.16968200    0.11648500
 H                  5.28949200    0.36341200    1.54573200
 H                  5.46991900   -1.22347800    0.80443300
 H                  3.82099700   -2.39465900   -2.98795500
 P                 -2.27024600   -0.51915000   -0.02707900
 O                 -2.08807400   -1.73141200    0.85971400
 C                 -3.57908200   -0.83113400   -1.27509100
 C                 -3.48966900   -0.46198100   -2.62231400
 C                 -4.73221000   -1.48826200   -0.81907700
 C                 -4.53883100   -0.74294600   -3.49799500
 H                 -2.60767400    0.03953800   -3.00283500
 C                 -5.77717500   -1.76456200   -1.69590300
 H                 -4.81365600   -1.78736400    0.22054900
 C                 -5.68222100   -1.39190800   -3.03719000
 H                 -4.45857500   -0.45492900   -4.54114000
 H                 -6.66433800   -2.27264000   -1.33200800
 H                 -6.49689800   -1.60919000   -3.72039300
 C                 -2.83325700    0.93236000    0.92831500
 C                 -3.58087100    1.96514700    0.34555500
 C                 -2.54606300    0.97989800    2.29767400
 C                 -4.01440400    3.03825400    1.12045100
 H                 -3.83796300    1.93193500   -0.70668900
 C                 -2.97828300    2.05756000    3.06804300
 H                 -1.99180400    0.17550100    2.76566600
 C                 -3.70999200    3.08825100    2.48090100
 H                 -4.59367500    3.83297100    0.66170800
 H                 -2.74424300    2.08769500    4.12702300
 H                 -4.04880900    3.92557500    3.08264800
 H                 -0.64066300   -0.79296600   -1.83107200
 
75
2IN6-1y   SCF Done:  E(RM06) =  -2399.2256434
 C                  0.81765400   -4.87615800   -1.62290400
 C                 -0.09932100   -3.84938900   -1.41675000
 C                  0.27547800   -2.50906200   -1.57506200
 C                  1.59717600   -2.21271500   -1.94740700
 C                  2.50722100   -3.25299800   -2.17880300
 C                  2.12719100   -4.57732000   -2.00495000
 H                  0.50906400   -5.90887400   -1.49493100
 H                 -1.12257700   -4.08392300   -1.14104000
 H                  3.51632900   -3.00832600   -2.49234200
 H                  2.84444900   -5.37470700   -2.17000000
 C                  2.04722500   -0.80712500   -2.21810200
 O                  2.71656900   -0.58202500   -3.24083300
 N                  1.67703100    0.13030400   -1.31430400
 C                  1.90132300    1.49603300   -1.48657800
 C                  1.44147800    2.27857500   -0.39060600
 C                  2.45901000    2.17141300   -2.56755100
 C                  1.51691700    3.69462000   -0.38600000
 C                  2.54853300    3.58165400   -2.55963500
 H                  2.82597600    1.61934600   -3.41727300
 C                  0.41047500    2.24658900    1.70561100
 C                  0.99255000    4.36973400    0.74197100
 C                  2.09306000    4.34106800   -1.50701100
 H                  2.99216500    4.06995200   -3.42142000
 C                  0.43706000    3.65100900    1.77281600
 H                 -0.02332200    1.65838300    2.49958600
 H                  1.02961700    5.45355600    0.77828000
 H                  2.16392900    5.42322500   -1.51907600
 H                  0.01822900    4.13858000    2.64438900
 N                  0.90158200    1.59526200    0.66334300
 Co                 1.17782900   -0.27907800    0.50495800
 O                  3.10295900    0.04097000    1.00745400
 O                  3.32927500   -2.17558500    0.94858400
 C                 -0.73929700   -1.41923800   -1.37580700
 C                 -1.52254300   -1.08482400   -2.41091700
 H                 -1.41607700   -1.58710500   -3.36727000
 C                 -0.73617600   -0.86105800    0.00414700
 H                 -2.28973300   -0.32286900   -2.35803900
 C                  3.80024100   -1.03409600    1.11250600
 C                  5.25789300   -0.83267700    1.47670900
 H                  5.71379800   -0.08798100    0.81979100
 H                  5.32627200   -0.44997500    2.49969700
 H                  5.81172200   -1.76920600    1.40925300
 H                 -0.64663100   -1.70485100    0.70013700
 O                  0.81164000   -0.95507700    2.34537500
 C                  1.21162000   -0.75689700    3.49174300
 O                  1.90740300    0.33515300    3.75785000
 H                  2.14758200    0.40153200    4.69587800
 C                  0.91893900   -1.70954700    4.60453000
 H                  1.85582500   -2.04303900    5.05923700
 H                  0.33883800   -1.19914900    5.37876500
 H                  0.36245900   -2.56599300    4.23202800
 P                 -2.19022600    0.00201400    0.70038100
 C                 -2.55307700    1.62095400   -0.07085600
 C                 -3.55504000    2.38928500    0.54404400
 C                 -1.89479100    2.13311900   -1.19370800
 C                 -3.89722800    3.63870900    0.03550700
 H                 -4.06932300    2.01290500    1.42241600
 C                 -2.24027800    3.38623700   -1.70062200
 H                 -1.11121200    1.56665700   -1.67922400
 C                 -3.24151400    4.13834300   -1.09047000
 H                 -4.67525700    4.22163600    0.51764900
 H                 -1.72123400    3.77275600   -2.57156400
 H                 -3.50921500    5.11214100   -1.48791000
 C                 -3.64004100   -1.06556900    0.33020400
 C                 -3.77006700   -2.25351600    1.06539100
 C                 -4.60830900   -0.74788900   -0.62904400
 C                 -4.84673900   -3.10755700    0.83913000
 H                 -3.03513700   -2.51094700    1.82126000
 C                 -5.68647900   -1.60411900   -0.85171000
 H                 -4.53082900    0.16717000   -1.20461700
 C                 -5.80645300   -2.78462800   -0.12086300
 H                 -4.93746700   -4.02373800    1.41381700
 H                 -6.43222800   -1.34584300   -1.59669400
 H                 -6.64545000   -3.45030800   -0.29663200
 O                 -2.04671800    0.14895900    2.21022900
 
75
2TS4-1y   SCF Done:  E(RM06) =  -2399.1744355
 C                  0.47317200   -4.72868000    0.31224400
 C                  0.41852300   -3.66239200   -0.58062100
 C                  0.25516300   -2.35073600   -0.12253900
 C                  0.08864800   -2.12746400    1.26581000
 C                  0.14928300   -3.20835800    2.15462700
 C                  0.35435600   -4.50030700    1.68556800
 H                  0.61864600   -5.73796500   -0.06010300
 H                  0.52942600   -3.83781700   -1.64605100
 H                  0.01732200   -3.02645600    3.21492200
 H                  0.40883600   -5.32856900    2.38442400
 C                 -0.29470200   -0.78961300    1.83883600
 O                 -0.59375800   -0.67008900    3.01871900
 N                 -0.40053300    0.28898400    0.93045300
 C                 -0.43208400    1.62398900    1.38498200
 C                 -1.10960600    2.51419700    0.49947500
 C                  0.23364300    2.14999400    2.48139700
 C                 -1.05297400    3.92040500    0.70187900
 C                  0.24058500    3.54152800    2.70975800
 H                  0.76642600    1.49599200    3.15740800
 C                 -2.32016600    2.77072300   -1.47228700
 C                 -1.66503600    4.74589000   -0.27401600
 C                 -0.37408700    4.41680000    1.84192800
 H                  0.76216800    3.92310100    3.58133700
 C                 -2.27241500    4.17298100   -1.36495200
 H                 -2.83292100    2.29638600   -2.29967000
 H                 -1.63670600    5.82388100   -0.15296700
 H                 -0.33737900    5.48786400    2.01052900
 H                 -2.73440800    4.77658600   -2.13702700
 N                 -1.77806300    1.96481800   -0.56942900
 Co                -2.15600500    0.05425900   -0.28644500
 O                 -3.68734400   -2.84985100   -0.93522100
 O                 -2.79370100   -1.51400300    0.63837000
 C                  0.21947200   -1.17368400   -1.02083900
 C                 -0.95311200   -0.88177800   -1.76734900
 H                 -1.58832500   -1.70375500   -2.08636600
 C                  0.85444400   -0.02902000   -0.47825700
 H                 -0.90950000   -0.05625400   -2.47622400
 C                 -3.47276800   -2.53857500    0.24603800
 C                 -4.02951300   -3.38300100    1.38114000
 H                 -4.69644500   -2.77760200    2.00185300
 H                 -4.57775700   -4.24312700    0.99604200
 H                 -3.21662100   -3.72932700    2.02496500
 O                 -3.67984600    0.09946100   -1.55233000
 C                 -4.86689500    0.23710600   -1.26180900
 O                 -5.19175000    0.43946100    0.00763800
 H                 -6.14881900    0.53745500    0.13373300
 C                 -5.95589200    0.17610200   -2.28000900
 H                 -5.53536700    0.07168600   -3.27738200
 H                 -6.59884300   -0.68194100   -2.06194900
 H                 -6.57366400    1.07619400   -2.22532900
 P                  2.54799400   -0.03824300    0.28185100
 C                  3.53087800   -1.32575700   -0.57315600
 C                  3.62331900   -1.40636200   -1.96956700
 C                  4.23851200   -2.23652800    0.21894800
 C                  4.41242000   -2.38907900   -2.56063300
 H                  3.07961100   -0.71153100   -2.59935000
 C                  5.02638200   -3.22024100   -0.37856000
 H                  4.17190900   -2.17992000    1.29946400
 C                  5.11426100   -3.29777300   -1.76654800
 H                  4.47779700   -2.44681000   -3.64233500
 H                  5.56848400   -3.92510600    0.24348000
 H                  5.72716400   -4.06362600   -2.23104300
 C                  3.27296900    1.57573400   -0.18987700
 C                  3.16842800    2.11208600   -1.48083800
 C                  3.98744200    2.27573900    0.78976200
 C                  3.77114600    3.33091400   -1.78295400
 H                  2.61822400    1.58844100   -2.25517100
 C                  4.58917600    3.49507100    0.48228400
 H                  4.06904200    1.87053100    1.79214000
 C                  4.48267300    4.02347600   -0.80290000
 H                  3.68344400    3.73952500   -2.78440200
 H                  5.13917000    4.03107800    1.24898200
 H                  4.95130900    4.97286000   -1.04131900
 O                  2.58579400   -0.23058300    1.78396200
 H                  0.69113100    0.89477000   -1.02438900
 
75
2TS3A-1y   SCF Done:  E(RM06) =  -2399.1768588
 C                 -2.62697000    4.11897300    0.89936600
 C                 -1.86535900    2.97148800    1.12110900
 C                 -1.82582500    1.96698600    0.15443900
 C                 -2.55182100    2.12769200   -1.03496500
 C                 -3.30829000    3.28069100   -1.25834400
 C                 -3.34416000    4.27937100   -0.29016600
 H                 -2.65776800    4.89463400    1.65879600
 H                 -1.30267000    2.87301800    2.04280900
 H                 -3.86828800    3.37769300   -2.18319700
 H                 -3.92742900    5.17916700   -0.45658600
 C                 -2.53371100    1.00467400   -2.00481300
 O                 -3.07047800    1.06658800   -3.12255600
 N                 -1.89110200   -0.07655000   -1.48782800
 C                 -1.90311000   -1.35052000   -2.04268700
 C                 -1.48235300   -2.37366300   -1.14208400
 C                 -2.27108500   -1.72208400   -3.33111200
 C                 -1.43568200   -3.73608600   -1.54093000
 C                 -2.22861600   -3.07861500   -3.72135200
 H                 -2.58932400   -0.97103600   -4.03734500
 C                 -0.69278000   -2.88023500    0.98291500
 C                 -0.99412400   -4.67854100   -0.58113300
 C                 -1.82575200   -4.07341400   -2.86080000
 H                 -2.52320300   -3.33067100   -4.73511500
 C                 -0.62428900   -4.25167400    0.67083300
 H                 -0.38942800   -2.52630200    1.95721600
 H                 -0.94724300   -5.72943800   -0.84810200
 H                 -1.79816900   -5.11143600   -3.17433900
 H                 -0.27421700   -4.94567400    1.42551000
 N                 -1.11614200   -1.97581600    0.11601600
 Co                -1.33310000    0.01148000    0.33270300
 O                 -0.63426400    0.25022900    2.22427300
 O                 -1.70009100   -1.24691700    3.44531100
 C                  0.60331500    0.20988000   -0.25295200
 C                  0.26945300    1.53968500   -0.19274300
 H                  0.14491800    2.09710800   -1.11232100
 C                  1.54497700   -0.68128500   -0.48687700
 H                  1.37294700   -1.75207700   -0.42694000
 H                  0.54479900    2.11356700    0.68266900
 C                 -0.95258800   -0.16275900    3.33875400
 C                 -0.51464400    0.52244700    4.59235600
 H                 -1.39302900    0.98005300    5.05871400
 H                 -0.09834700   -0.19732300    5.30094400
 H                  0.21591700    1.29594800    4.36746400
 O                 -3.22760500   -0.37721400    0.81327700
 C                 -3.99158300    0.06964100    1.75217000
 O                 -3.66316800    0.83592400    2.66847300
 C                 -5.42285200   -0.44392100    1.65935500
 H                 -5.87897900   -0.10536700    0.72475100
 H                 -5.43206400   -1.53720200    1.64727900
 H                 -6.01869400   -0.08604900    2.49956700
 H                 -1.89548600   -1.46976400    4.36870000
 P                  3.22963900   -0.26048700   -1.02488900
 O                  3.56936000   -0.90116300   -2.35732000
 C                  3.35938300    1.55814000   -1.09766600
 C                  3.58518000    2.34146900    0.04180200
 C                  3.22565700    2.17759000   -2.34714600
 C                  3.66949600    3.72771200   -0.06937000
 H                  3.70176200    1.87739000    1.01496900
 C                  3.31036800    3.56431300   -2.45261500
 H                  3.06051200    1.57774300   -3.23551900
 C                  3.53070800    4.33998500   -1.31493400
 H                  3.84893500    4.32831600    0.81636400
 H                  3.20671300    4.03761500   -3.42351200
 H                  3.59891700    5.41979200   -1.39917600
 C                  4.33443200   -0.84038700    0.30687700
 C                  5.65556700   -1.17123300   -0.02358100
 C                  3.90146000   -0.96223400    1.63287300
 C                  6.53281500   -1.61161300    0.96423000
 H                  5.99644500   -1.09032600   -1.05032500
 C                  4.78365100   -1.40419600    2.61775000
 H                  2.87824000   -0.71918600    1.89908300
 C                  6.09827700   -1.72764700    2.28490300
 H                  7.55446000   -1.86687600    0.70236400
 H                  4.44183800   -1.49906400    3.64328900
 H                  6.78286700   -2.07373000    3.05259700
 
75
2IN6A-1y   SCF Done:  E(RM06) =  -2399.2277525
 C                  1.16195500   -4.73695800   -0.89324500
 C                  0.34619700   -3.62849600   -1.10105000
 C                  0.88908500   -2.36037800   -1.34386200
 C                  2.29046500   -2.23073100   -1.38287800
 C                  3.10665300   -3.35408400   -1.19638100
 C                  2.55028200   -4.60008900   -0.93820300
 H                  0.71484500   -5.70826800   -0.70677500
 H                 -0.73290000   -3.74666300   -1.08903500
 H                  4.18335400   -3.23715700   -1.25420300
 H                  3.19187500   -5.46090700   -0.78130500
 C                  2.94856100   -0.92882100   -1.74321500
 O                  3.85643400   -0.91648000   -2.59077500
 N                  2.46651600    0.16048000   -1.10302400
 C                  2.79604900    1.47563300   -1.42070300
 C                  2.17852900    2.42490800   -0.55974300
 C                  3.59260200    1.96163000   -2.45081900
 C                  2.35094200    3.82282600   -0.72458400
 C                  3.76140500    3.35410900   -2.62224700
 H                  4.08594500    1.27641400   -3.12178000
 C                  0.82164900    2.72887100    1.31727700
 C                  1.69829600    4.67013800    0.20272200
 C                  3.16544500    4.27545000   -1.79170900
 H                  4.38870300    3.69591400   -3.43919600
 C                  0.94331800    4.12625600    1.21477200
 H                  0.25134400    2.26895100    2.11222500
 H                  1.80675200    5.74566900    0.10892900
 H                  3.31178400    5.34047200   -1.93506800
 H                  0.44009500    4.74828200    1.94463900
 N                  1.41182900    1.92106700    0.45223100
 Co                 1.48462200    0.02930800    0.54123400
 O                  3.25548300   -1.94129800    1.91698400
 O                  3.22111400    0.26574000    1.58139200
 C                 -0.16654200   -0.22345300   -0.45309500
 C                 -0.04391900   -1.18938800   -1.60874900
 H                  0.30903100   -0.62718700   -2.48015600
 C                 -1.29238700    0.41092800   -0.10410400
 H                 -1.29971600    1.11694600    0.72116500
 H                 -1.02479200   -1.58754700   -1.88269800
 C                  3.73465000   -0.80071200    2.07699500
 C                  4.97683800   -0.60431000    2.92665000
 H                  4.67933700   -0.22972100    3.91170500
 H                  5.50949800   -1.54642300    3.06168000
 H                  5.64310300    0.13702800    2.48085900
 O                  0.57139000   -0.04301200    2.31831700
 C                  0.14145300   -0.98828600    2.97973500
 O                 -0.29268800   -0.69302600    4.19817500
 H                 -0.60626000   -1.47713300    4.67552600
 C                  0.08241500   -2.40972800    2.53712300
 H                  0.29425600   -2.49678000    1.47536400
 H                  0.82744000   -2.98237700    3.09697900
 H                 -0.89854100   -2.83397500    2.76289000
 P                 -2.86677200    0.35702900   -1.00528100
 O                 -2.76093800    0.67409600   -2.48755200
 C                 -3.66616400   -1.26908300   -0.73914600
 C                 -3.39015000   -2.06924500    0.37577800
 C                 -4.60989400   -1.70088700   -1.68082600
 C                 -4.05238400   -3.28436400    0.54679400
 H                 -2.65364100   -1.75357000    1.10630600
 C                 -5.26809900   -2.91603400   -1.50679600
 H                 -4.82516700   -1.09270800   -2.55289400
 C                 -4.99131800   -3.70862900   -0.39286600
 H                 -3.83072800   -3.90132000    1.41171300
 H                 -5.99486300   -3.24458000   -2.24270800
 H                 -5.50424700   -4.65571400   -0.25952700
 C                 -3.92455000    1.57674800   -0.14066600
 C                 -4.45691500    2.64384200   -0.87119600
 C                 -4.21142600    1.46326500    1.22637400
 C                 -5.26468000    3.59021500   -0.24052800
 H                 -4.23965400    2.73509800   -1.92972900
 C                 -5.01644400    2.41116200    1.85272700
 H                 -3.81234500    0.63613300    1.80507600
 C                 -5.54385100    3.47581700    1.11985600
 H                 -5.67424700    4.41587900   -0.81346500
 H                 -5.23453200    2.31792300    2.91175600
 H                 -6.17213300    4.21285900    1.60970900
 
75
2TS4A-1y   SCF Done:  E(RM06) =  -2399.2009905
 C                  3.56618400   -3.39970000   -2.72800900
 C                  2.38927500   -3.14604700   -2.03598300
 C                  2.01119700   -1.84126600   -1.69401700
 C                  2.84684300   -0.78382700   -2.07383000
 C                  4.03841100   -1.04636100   -2.77455700
 C                  4.40117500   -2.34234600   -3.10005900
 H                  3.83480000   -4.42120100   -2.97795600
 H                  1.74533300   -3.97223700   -1.74948400
 H                  4.66802600   -0.21277300   -3.06102700
 H                  5.32309000   -2.53224300   -3.63930600
 C                  2.52705700    0.63745800   -1.81422400
 O                  3.22400700    1.53871800   -2.26586200
 N                  1.37620200    0.94932200   -1.05695500
 C                  0.77318600    2.21832500   -1.30383100
 C                  0.23059900    2.87257900   -0.17699900
 C                  0.61792100    2.79289500   -2.54933100
 C                 -0.42744700    4.12466900   -0.29931500
 C                 -0.03096200    4.04000100   -2.68027800
 H                  1.00473400    2.30027800   -3.43241900
 C                 -0.14811500    2.78940100    2.11014500
 C                 -0.93534100    4.70533500    0.88823200
 C                 -0.53809100    4.70429500   -1.58590600
 H                 -0.12689800    4.47445500   -3.66942400
 C                 -0.78958200    4.04280100    2.08355100
 H                 -0.05318300    2.23983600    3.03760300
 H                 -1.44017400    5.66450500    0.84071100
 H                 -1.03059100    5.66453900   -1.69515000
 H                 -1.16985200    4.45760400    3.00901900
 N                  0.34735700    2.22160600    1.02119300
 Co                 1.36717700    0.54516600    0.87553600
 O                  4.73515600   -1.56919800    1.44862700
 O                  2.70007300   -0.84888100    0.95526600
 C                  0.26096700   -0.30527600   -0.49564800
 C                  0.71415200   -1.67398900   -0.94765700
 H                 -0.06851000   -2.10595400   -1.58005600
 C                 -1.08674100   -0.00795600   -0.46094600
 H                 -1.43678200    0.94302100   -0.08602900
 H                  0.75856300   -2.31153400   -0.05932900
 C                  3.95482300   -0.64009000    1.19205400
 C                  4.50195500    0.77745000    1.11949900
 H                  5.04500200    0.89644600    0.17687800
 H                  3.72352700    1.54216800    1.16342700
 H                  5.21421700    0.93880300    1.93104700
 O                  0.74908700   -0.11074100    2.66892500
 C                  1.37426300   -0.12505200    3.72837100
 O                  2.52743200    0.52398400    3.79441800
 H                  2.94794700    0.44740900    4.66578800
 C                  0.88343800   -0.83143300    4.94794100
 H                  0.77845700   -0.11824200    5.77032800
 H                 -0.07179900   -1.31212400    4.75070000
 H                  1.61790800   -1.58154200    5.25439500
 P                 -2.41319600   -1.02820100   -1.05418500
 O                 -2.38221300   -1.45068200   -2.52018000
 C                 -2.57865100   -2.52787400   -0.00271600
 C                 -3.25175600   -3.64281200   -0.52034600
 C                 -2.07702800   -2.57815900    1.30340900
 C                 -3.42300300   -4.78607600    0.25755300
 H                 -3.63523700   -3.62085800   -1.53487600
 C                 -2.24928500   -3.72390300    2.07988900
 H                 -1.53885700   -1.72907400    1.71133400
 C                 -2.92324400   -4.82802800    1.55939800
 H                 -3.94337900   -5.64510400   -0.15412100
 H                 -1.85149100   -3.75488300    3.08935300
 H                 -3.05499100   -5.72002200    2.16368500
 C                 -3.91635100   -0.03868700   -0.69581900
 C                 -4.79391000    0.25579800   -1.74405900
 C                 -4.21125400    0.41749800    0.59622500
 C                 -5.94745900    1.00371700   -1.50701800
 H                 -4.57399800   -0.09633300   -2.74583200
 C                 -5.36275100    1.16550700    0.82975700
 H                 -3.54677400    0.18899700    1.42334100
 C                 -6.23262800    1.45986500   -0.22163100
 H                 -6.62109500    1.22871100   -2.32780600
 H                 -5.58363800    1.51540000    1.83320600
 H                 -7.13053200    2.04110600   -0.03700900
 
75
2TS3-2y   SCF Done:  E(RM06) =  -2399.1737763
 C                 -2.14166300    2.89719000   -3.22560700
 C                 -1.84911300    2.58561900   -1.89892400
 C                 -1.28121400    1.34962500   -1.58242000
 C                 -1.04206000    0.41880300   -2.60761800
 C                 -1.31675500    0.73931300   -3.93945100
 C                 -1.85723200    1.98432400   -4.24809800
 H                 -2.58651600    3.85789300   -3.46754800
 H                 -2.04281300    3.31295300   -1.11879900
 H                 -1.12637100    0.00525300   -4.71602000
 H                 -2.07267400    2.24201200   -5.28014800
 C                 -0.63816700   -0.95685500   -2.20519600
 O                 -0.35932900   -1.84608200   -3.02599600
 N                 -0.69447700   -1.09518900   -0.85670300
 C                 -0.69517400   -2.30127500   -0.16768000
 C                 -0.89984300   -2.15694800    1.23838800
 C                 -0.53439800   -3.58561200   -0.67533100
 C                 -0.89064500   -3.27994600    2.10642000
 C                 -0.56089800   -4.70339300    0.18752600
 H                 -0.37418900   -3.72872000   -1.73242700
 C                 -1.19787700   -0.68216400    3.00651800
 C                 -1.04546400   -3.02907600    3.49135600
 C                 -0.72470000   -4.57216200    1.54738700
 H                 -0.43496100   -5.69043400   -0.24634000
 C                 -1.18427000   -1.73771600    3.93848700
 H                 -1.30907900    0.34041400    3.33748700
 H                 -1.04254900   -3.86175100    4.18771100
 H                 -0.72837900   -5.43893000    2.19982300
 H                 -1.28893900   -1.51127400    4.99283200
 N                 -1.08115800   -0.88428400    1.70663900
 Co                -1.20039600    0.43154900    0.18520300
 O                 -1.67579300    2.04755400    1.19594600
 O                 -3.42804200    1.43644000    2.47887000
 C                  0.64676700    1.85532000   -0.51016600
 C                  1.10173700    2.77210100   -1.32342900
 H                  0.64066000    3.10144800   -2.24174200
 C                  0.78333500    1.03215000    0.57260000
 H                  2.03975300    3.24392900   -1.02873300
 C                 -2.62866500    2.27393400    2.04051900
 C                 -2.72668900    3.72802800    2.47532800
 H                 -3.23920400    4.29731200    1.69256000
 H                 -3.30210400    3.81673200    3.39755700
 H                 -1.73791900    4.17065900    2.61043700
 O                 -3.10909900   -0.26519200   -0.07303000
 C                 -4.23225900    0.18796200   -0.27362700
 O                 -4.40735600    1.49171800   -0.41458400
 H                 -5.33626400    1.72231100   -0.57203300
 C                 -5.43326600   -0.70056400   -0.36594800
 H                 -5.13851600   -1.74384500   -0.28074700
 H                 -6.13058000   -0.44800500    0.43809700
 H                 -5.94823700   -0.53416800   -1.31608400
 H                  0.52447900    1.46336500    1.53786900
 P                  2.26246800   -0.05638600    0.73975400
 C                  2.67759800   -0.89808800   -0.82382700
 C                  3.02592700   -0.20699800   -1.99370400
 C                  2.70986300   -2.29704600   -0.81589700
 C                  3.37344100   -0.91112800   -3.14318500
 H                  3.04106400    0.87537100   -2.01007400
 C                  3.06943000   -2.99643800   -1.96672000
 H                  2.45992300   -2.83749100    0.08903700
 C                  3.39496500   -2.30607700   -3.13180600
 H                  3.63549700   -0.36867300   -4.04573500
 H                  3.09238600   -4.08116600   -1.95029900
 H                  3.67092300   -2.85208200   -4.02826300
 C                  3.62915600    1.13131100    1.04328100
 C                  3.41475500    2.34272500    1.71617500
 C                  4.93980000    0.75908500    0.70968000
 C                  4.49007900    3.16926800    2.03667900
 H                  2.41439800    2.65321800    1.99462700
 C                  6.01133100    1.58788100    1.03363700
 H                  5.12975800   -0.17668000    0.19584600
 C                  5.78855800    2.79481700    1.69511700
 H                  4.31061400    4.10612100    2.55403900
 H                  7.02008300    1.28977100    0.76696500
 H                  6.62445900    3.44049400    1.94435500
 O                  2.11463000   -1.03238500    1.88962100
 
75
2IN6-2y   SCF Done:  E(RM06) =  -2399.2306233
 C                 -1.81316400    4.57819700   -1.67827000
 C                 -0.67498500    3.81991800   -1.41981700
 C                 -0.68482000    2.42991700   -1.59038300
 C                 -1.86673300    1.80376300   -2.02921500
 C                 -2.99830000    2.57973600   -2.31556700
 C                 -2.98002700    3.95599400   -2.12714600
 H                 -1.78736000    5.65428900   -1.53941000
 H                  0.23846100    4.30641500   -1.09298400
 H                 -3.89177600    2.09061500   -2.68866000
 H                 -3.86732400    4.54454700   -2.33652100
 C                 -1.92353100    0.32745500   -2.30805000
 O                 -2.45601600   -0.07055900   -3.35811200
 N                 -1.38251800   -0.45701100   -1.35135600
 C                 -1.27252100   -1.84128600   -1.44678800
 C                 -0.83690500   -2.44875200   -0.23564500
 C                 -1.50020800   -2.66996000   -2.53992200
 C                 -0.63783300   -3.84792800   -0.12321500
 C                 -1.30008400   -4.06429800   -2.43143700
 H                 -1.83315700   -2.24909600   -3.47565100
 C                 -0.20375000   -2.09762400    1.98680400
 C                 -0.19909700   -4.34304000    1.12799000
 C                 -0.88168000   -4.65578200   -1.26149700
 H                 -1.48865400   -4.67840600   -3.30624100
 C                  0.01694300   -3.47416800    2.17046000
 H                 -0.03836600   -1.39439900    2.78697900
 H                 -0.03402200   -5.40847200    1.25082000
 H                 -0.73621300   -5.72842000   -1.19355300
 H                  0.35495800   -3.82225400    3.13866000
 N                 -0.61532100   -1.61200700    0.82552000
 Co                -1.14339900    0.17596900    0.46647900
 O                 -3.19761600   -0.47114900    0.69700500
 O                 -3.96098600    1.57622900    0.94842100
 C                  0.56571900    1.63316200   -1.32953200
 C                  1.48327000    1.56039900   -2.30248800
 H                  1.31894600    2.05889900   -3.25283700
 C                  0.63103000    1.05402600    0.04609000
 H                  2.42245900    1.03222300   -2.20045400
 C                 -4.16408900    0.26070200    0.86504800
 C                 -5.56517700   -0.24683400    0.99475700
 H                 -5.59131800   -1.32276300    0.83812400
 H                 -5.94046700   -0.01236500    1.99527500
 H                 -6.21525400    0.25187200    0.27108400
 H                  0.41603600    1.86021700    0.75690200
 O                 -1.08550100    1.02786600    2.18323500
 C                 -1.71390600    0.75545200    3.28722700
 O                 -2.29545500   -0.30437700    3.53817900
 C                 -1.66478200    1.88133700    4.30441600
 H                 -2.17935100    1.59498400    5.22163100
 H                 -0.62593100    2.13270700    4.53378500
 H                 -2.13318900    2.77938100    3.89218500
 H                 -4.78354800    2.07552900    1.06976900
 P                  2.16482300    0.34771300    0.75951200
 O                  2.02034400    0.19772500    2.26706000
 C                  2.68210000   -1.23321500   -0.00551600
 C                  3.54589600   -2.03592900    0.75513000
 C                  2.29203300   -1.66863400   -1.27768500
 C                  4.01923700   -3.24257300    0.24628900
 H                  3.84609800   -1.72088900    1.74854000
 C                  2.76824400   -2.87761600   -1.78379400
 H                  1.61405600   -1.07772300   -1.87939500
 C                  3.63377000   -3.66397700   -1.02608400
 H                  4.68696000   -3.85359300    0.84503300
 H                  2.45503000   -3.20490400   -2.76975300
 H                  4.00259000   -4.60445900   -1.42290800
 C                  3.50756600    1.55216600    0.40749200
 C                  3.42609900    2.81045200    1.02338900
 C                  4.61955900    1.25091400   -0.38632600
 C                  4.43683000    3.75005000    0.83945500
 H                  2.57745300    3.05776300    1.65303800
 C                  5.63116900    2.19419000   -0.56699200
 H                  4.70422400    0.28237600   -0.86571300
 C                  5.54074500    3.44390200    0.04262200
 H                  4.36374200    4.72028100    1.32017800
 H                  6.49035600    1.94895900   -1.18306400
 H                  6.32900200    4.17639400   -0.09870700
 
75
2TS4-2y   SCF Done:  E(RM06) =  -2399.178322
 C                  0.74597500   -4.57326300    0.04722100
 C                  0.62738500   -3.46308900   -0.78295400
 C                  0.40881500   -2.18734500   -0.25063700
 C                  0.23830600   -2.05286400    1.15023500
 C                  0.36583200   -3.17841200    1.97545100
 C                  0.63435100   -4.42890300    1.43319200
 H                  0.93867100   -5.55110700   -0.38321800
 H                  0.73632600   -3.57320400   -1.85732300
 H                  0.23123800   -3.06596400    3.04492400
 H                  0.74206500   -5.29072000    2.08345000
 C                 -0.25302700   -0.78214400    1.79633300
 O                 -0.56066600   -0.75545900    2.98094000
 N                 -0.45269300    0.32026700    0.94413300
 C                 -0.64616500    1.62076700    1.45381400
 C                 -1.41210800    2.46590600    0.59663400
 C                 -0.06513200    2.17088400    2.58605400
 C                 -1.51692600    3.86015500    0.85580700
 C                 -0.22030000    3.54302900    2.87182700
 H                  0.52900200    1.55244700    3.24383300
 C                 -2.62964800    2.66785600   -1.38014400
 C                 -2.20321200    4.65223800   -0.09805500
 C                 -0.91425700    4.38082900    2.02711700
 H                  0.24089700    3.94307000    3.76885000
 C                 -2.73050800    4.06210300   -1.22085100
 H                 -3.08892900    2.16626600   -2.22200000
 H                 -2.29528600    5.72105300    0.06555600
 H                 -0.99788300    5.44172700    2.23800500
 H                 -3.24703800    4.64245800   -1.97592000
 N                 -2.01042100    1.89356600   -0.50077700
 Co                -2.18068800   -0.03847100   -0.33216800
 O                 -3.15662000   -3.14568700   -1.18026100
 O                 -2.65456700   -1.79397800    0.48686300
 C                  0.30615800   -0.96618300   -1.08195100
 C                 -0.88084000   -0.71821000   -1.83268500
 H                 -1.42462700   -1.56784300   -2.23687400
 C                  0.84137200    0.18508900   -0.45338500
 H                 -0.88326500    0.15004500   -2.49013700
 C                 -3.07603100   -2.88622100    0.11861600
 C                 -3.50566200   -3.94315000    1.08441100
 H                 -3.35111900   -3.60521800    2.10613500
 H                 -4.56432700   -4.17005100    0.92722300
 H                 -2.94112900   -4.86193500    0.90596900
 O                 -3.68765900   -0.11227600   -1.53286200
 C                 -4.85811700    0.06697900   -1.01636600
 O                 -5.06380700    0.27757600    0.19051600
 C                 -6.00452800    0.03481200   -2.00855900
 H                 -5.87039100   -0.76774000   -2.73681600
 H                 -6.95827700   -0.08755400   -1.49453600
 H                 -6.02722600    0.97941800   -2.56172300
 H                 -3.49830400   -4.03569900   -1.35945300
 P                  2.52998600    0.25692300    0.31726100
 O                  2.54314400    0.27914000    1.83225200
 C                  3.53871400   -1.13438100   -0.31643800
 C                  3.81152800   -1.31467800   -1.67898800
 C                  4.09038300   -2.01523300    0.62035100
 C                  4.62018300   -2.36872600   -2.09484600
 H                  3.39743400   -0.63978100   -2.41912800
 C                  4.90015100   -3.06933700    0.19865300
 H                  3.88723400   -1.87791500    1.67625400
 C                  5.16499200   -3.24796200   -1.15733800
 H                  4.82719000   -2.50284600   -3.15167600
 H                  5.32195200   -3.74899100    0.93206000
 H                  5.79611400   -4.06797300   -1.48482400
 C                  3.26791200    1.78496300   -0.37237500
 C                  4.07505400    2.55036800    0.47854600
 C                  3.08274300    2.19610500   -1.69972200
 C                  4.68945000    3.70938300    0.00789800
 H                  4.21771400    2.24413500    1.50895200
 C                  3.69959300    3.35531700   -2.16538500
 H                  2.46037800    1.61938300   -2.37565100
 C                  4.50331700    4.11274000   -1.31330000
 H                  5.31083100    4.29739900    0.67556800
 H                  3.54959300    3.66745800   -3.19378800
 H                  4.98128900    5.01609400   -1.67842900
 H                  0.61733700    1.13057100   -0.93784700
 
75
2TS3A-2y   SCF Done:  E(RM06) =  -2399.1810452
 C                 -2.73047800    4.09025700    0.93527300
 C                 -1.96146900    2.94466700    1.15152300
 C                 -1.91730400    1.95177400    0.17656400
 C                 -2.63537200    2.11540500   -1.01551500
 C                 -3.39835400    3.26547000   -1.23275300
 C                 -3.44369200    4.25590100   -0.25564200
 H                 -2.76811000    4.86049100    1.70007800
 H                 -1.40541100    2.83448700    2.07608200
 H                 -3.95328600    3.36849300   -2.16019900
 H                 -4.03094600    5.15401300   -0.41737500
 C                 -2.59036900    0.99911400   -1.99629200
 O                 -3.14028200    1.05423100   -3.10824300
 N                 -1.91262200   -0.06239300   -1.48740600
 C                 -1.87856000   -1.33252200   -2.04966200
 C                 -1.42539800   -2.34513000   -1.15105500
 C                 -2.23729300   -1.71252200   -3.33806300
 C                 -1.34506600   -3.70530700   -1.55160300
 C                 -2.15402000   -3.06628200   -3.73210800
 H                 -2.58214200   -0.96987600   -4.04114200
 C                 -0.64251900   -2.83801400    0.98178500
 C                 -0.88865400   -4.63886900   -0.58970700
 C                 -1.72339400   -4.05079500   -2.87314800
 H                 -2.44140400   -3.32475300   -4.74637800
 C                 -0.54351300   -4.20731800    0.66789700
 H                 -0.37189000   -2.47511300    1.96251500
 H                 -0.81543500   -5.68793800   -0.85828100
 H                 -1.66706200   -5.08717500   -3.18847400
 H                 -0.19069900   -4.89631100    1.42592500
 N                 -1.06854500   -1.94071100    0.10858200
 Co                -1.30600500    0.05451700    0.33074400
 O                 -0.58049600    0.29716900    2.14493500
 O                 -1.67980900   -1.19510200    3.42994500
 C                  0.64129600    0.24543300   -0.28951000
 C                  0.26434100    1.55253400   -0.21452000
 H                  0.07801600    2.10928500   -1.12412500
 C                  1.56629200   -0.65771600   -0.52267200
 H                  1.39059600   -1.72642500   -0.46025800
 H                  0.49942900    2.12528400    0.67248200
 C                 -0.90668300   -0.24132800    3.27463300
 C                 -0.26552300    0.42430700    4.48208000
 H                 -0.90455200    1.25488900    4.80099300
 H                 -0.18712000   -0.27872300    5.31254000
 H                  0.71801700    0.83331100    4.24620800
 O                 -3.24630800   -0.47820300    0.85046000
 C                 -4.08077400   -0.16912500    1.69500000
 O                 -3.81646800    0.79189900    2.56669000
 H                 -4.54724400    0.93652300    3.18771500
 C                 -5.41117600   -0.84892200    1.78318500
 H                 -6.21264500   -0.10739400    1.72662700
 H                 -5.52022200   -1.57473000    0.98071900
 H                 -5.49476700   -1.35451200    2.74966100
 P                  3.25971100   -0.22873400   -1.03343800
 O                  3.61818400   -0.84708100   -2.37034700
 C                  3.38286700    1.59067400   -1.07038500
 C                  3.58079800    2.35253800    0.08889200
 C                  3.26861600    2.23330000   -2.30986500
 C                  3.65843400    3.74100000    0.00623400
 H                  3.68011800    1.87035600    1.05510700
 C                  3.34658200    3.62232700   -2.38647100
 H                  3.12369600    1.64992400   -3.21261300
 C                  3.54019600    4.37669400   -1.22978300
 H                  3.81578000    4.32506500    0.90709000
 H                  3.25803100    4.11410700   -3.34964800
 H                  3.60249900    5.45840900   -1.29134100
 C                  4.33401100   -0.83369000    0.31104900
 C                  5.65750200   -1.17335100   -0.00004400
 C                  3.87509700   -0.96620100    1.62759200
 C                  6.51257300   -1.63266100    0.99857900
 H                  6.01738500   -1.08495200   -1.01963000
 C                  4.73552400   -1.42720900    2.62282400
 H                  2.84931100   -0.71727600    1.87806200
 C                  6.05302700   -1.75890300    2.30976300
 H                  7.53634000   -1.89493100    0.75240300
 H                  4.37411100   -1.53057100    3.64072700
 H                  6.72043500   -2.11968000    3.08581200
 
75
2IN6A-2y   SCF Done:  E(RM06) =  -2399.2302267
 C                 -1.94550400    4.43808000   -1.27247400
 C                 -0.89850700    3.52237500   -1.31799000
 C                 -1.12821100    2.16931500   -1.59707400
 C                 -2.45314800    1.74929800   -1.82935400
 C                 -3.49834100    2.68161400   -1.81669100
 C                 -3.25171500    4.01826400   -1.52886300
 H                 -1.74077700    5.48081200   -1.05164400
 H                  0.11932100    3.86156300   -1.15199500
 H                 -4.50750500    2.34332300   -2.02682300
 H                 -4.07023600    4.73040200   -1.50785400
 C                 -2.78532100    0.31371700   -2.12219800
 O                 -3.55450800    0.02604600   -3.05391500
 N                 -2.19994400   -0.56274300   -1.27781600
 C                 -2.29320100   -1.94667900   -1.38175200
 C                 -1.68480600   -2.62435700   -0.28805000
 C                 -2.86335400   -2.71860800   -2.38672200
 C                 -1.64604100   -4.03949100   -0.20597200
 C                 -2.82419900   -4.12905900   -2.30846400
 H                 -3.33642200   -2.24158700   -3.23100000
 C                 -0.54796100   -2.39221100    1.73947400
 C                 -1.01701800   -4.60630200    0.92794100
 C                 -2.23706400   -4.78920700   -1.25357800
 H                 -3.27765400   -4.69934100   -3.11279300
 C                 -0.47519200   -3.78810500    1.89104300
 H                 -0.12973300   -1.72670900    2.48011900
 H                 -0.96790700   -5.68574500    1.02660400
 H                 -2.21999100   -5.87260300   -1.20713800
 H                  0.01143400   -4.19248600    2.76999100
 N                 -1.13235700   -1.83926400    0.68765500
 Co                -1.38566700    0.01528600    0.37987100
 O                 -3.56023000    2.04617000    1.59633800
 O                 -3.41437700   -0.11586000    1.21727800
 C                  0.25884500    0.27930300   -0.55862500
 C                  0.05585400    1.21926600   -1.72555900
 H                 -0.06891800    0.61025700   -2.62746000
 C                  1.42253500   -0.25006600   -0.17467100
 H                  1.47878100   -0.92771000    0.67145200
 H                  0.95705700    1.81785000   -1.88312000
 C                 -4.08184500    0.81833800    1.63710300
 C                 -5.46095700    0.66474200    2.19709600
 H                 -5.47662600    1.01681800    3.23242700
 H                 -6.16358000    1.27921600    1.62742500
 H                 -5.76856400   -0.37789000    2.16021300
 O                 -0.61324900    0.85155600    1.92454500
 C                 -0.96977900    0.79032000    3.17264600
 O                 -1.68079100   -0.08927900    3.66836800
 C                 -0.40792900    1.91543700    4.02230600
 H                 -0.72770900    2.88130400    3.62208100
 H                 -0.74205400    1.82257600    5.05567200
 H                  0.68504800    1.89731300    3.99299900
 H                 -4.16473400    2.71772900    1.94816400
 P                  3.01774700    0.03970800   -0.98446600
 O                  2.99837600   -0.04567300   -2.50080600
 C                  3.64956700    1.66150000   -0.41520800
 C                  4.75881200    2.20719400   -1.07736000
 C                  3.06933600    2.36151800    0.64873900
 C                  5.27904100    3.43490500   -0.67695100
 H                  5.21291500    1.67714100   -1.90838300
 C                  3.59476400    3.59110200    1.04683200
 H                  2.20414800    1.95630800    1.16167700
 C                  4.69824600    4.12789100    0.38631500
 H                  6.13623400    3.85170600   -1.19585400
 H                  3.13772500    4.12938000    1.87089500
 H                  5.10452400    5.08531200    0.69655400
 C                  4.13999300   -1.20983200   -0.25916300
 C                  4.71618400   -2.17014400   -1.09679500
 C                  4.42989300   -1.22254500    1.11169300
 C                  5.57112300   -3.13685700   -0.56768300
 H                  4.49867500   -2.16223800   -2.15917800
 C                  5.28145900   -2.19131200    1.63634700
 H                  3.99767500   -0.47644800    1.77126600
 C                  5.85306100   -3.14911700    0.79698900
 H                  6.01612300   -3.87852300   -1.22321700
 H                  5.50292800   -2.19613600    2.69871200
 H                  6.51925100   -3.90128400    1.20736300
 
75
2TS4A-2y   SCF Done:  E(RM06) =  -2399.202563
 C                 -4.18533600    2.20908300   -2.99974500
 C                 -2.97054100    2.27182900   -2.32774700
 C                 -2.30306800    1.10875000   -1.92355200
 C                 -2.88865300   -0.13081400   -2.20785500
 C                 -4.11793900   -0.18943100   -2.88693200
 C                 -4.76627300    0.96968300   -3.28166400
 H                 -4.68154700    3.12537900   -3.30337400
 H                 -2.52254400    3.23756900   -2.11366800
 H                 -4.55324100   -1.15904000   -3.09575700
 H                 -5.71586500    0.91302100   -3.80290600
 C                 -2.25717900   -1.42170100   -1.84746500
 O                 -2.69327600   -2.48129800   -2.28254300
 N                 -1.13199300   -1.40786800   -0.99888800
 C                 -0.28138400   -2.55332600   -1.03769400
 C                  0.28633900   -2.93785500    0.19574600
 C                  0.08209600   -3.23467300   -2.18174000
 C                  1.18037800   -4.03764500    0.28266600
 C                  0.96255200   -4.33574700   -2.10378600
 H                 -0.31434600   -2.94086400   -3.14480500
 C                  0.49038900   -2.47571900    2.46081500
 C                  1.70484800   -4.34597400    1.56139000
 C                  1.49759400   -4.74300300   -0.90267000
 H                  1.21728100   -4.86326100   -3.01662100
 C                  1.35703000   -3.57075000    2.64118500
 H                  0.23604400   -1.82920200    3.28888200
 H                  2.38350600   -5.18530600    1.67252300
 H                  2.17038800   -5.59226700   -0.85088900
 H                  1.74580900   -3.77352900    3.63164500
 N                 -0.03400100   -2.17186100    1.28366200
 Co                -1.33798000   -0.76573400    0.89236300
 O                 -2.72827400   -0.97516100    3.57741500
 O                 -1.03191500    0.10979800    2.59985600
 C                 -0.31815800    0.08442900   -0.55546100
 C                 -0.97632300    1.26884500   -1.22944600
 H                 -0.27744800    1.66696500   -1.97411800
 C                  1.05925000    0.06132100   -0.43537800
 H                  1.55795400   -0.73539400    0.09704500
 H                 -1.07656900    2.05582200   -0.47650300
 C                 -1.82418400   -0.12436500    3.59362500
 C                 -1.58857500    0.74731700    4.81153800
 H                 -1.88303900    1.77528400    4.57780100
 H                 -2.17103500    0.39643100    5.66335500
 H                 -0.52815300    0.76643400    5.07368800
 O                 -3.08844200    0.12002200    0.70831600
 C                 -3.61942800    1.16224000    1.08587100
 O                 -2.85823300    2.17535500    1.47010900
 H                 -3.38213200    2.94604000    1.74054800
 C                 -5.10240600    1.32889900    1.13670800
 H                 -5.39940000    2.24929200    0.62833100
 H                 -5.59559100    0.47406600    0.68030300
 H                 -5.41225900    1.41194200    2.18315300
 P                  2.20073600    1.23508900   -1.11622100
 O                  2.09035700    1.54654500   -2.60708200
 C                  2.13923100    2.81067300   -0.16999300
 C                  2.76835500    3.94270500   -0.70806200
 C                  1.50627700    2.90719600    1.07428300
 C                  2.76571600    5.14817800   -0.01066100
 H                  3.25618200    3.88373200   -1.67567900
 C                  1.50328200    4.11687000    1.77004100
 H                  1.00673500    2.04202700    1.49772100
 C                  2.13349400    5.23694500    1.23048100
 H                  3.25473300    6.01867500   -0.43649900
 H                  1.00487500    4.18298000    2.73201000
 H                  2.13066600    6.17714800    1.77289600
 C                  3.84689400    0.52613000   -0.72602600
 C                  4.73177800    0.26553600   -1.77725100
 C                  4.23923600    0.24545200    0.58978900
 C                  5.99054500   -0.27719400   -1.51805300
 H                  4.43583500    0.48637000   -2.79719300
 C                  5.49558100   -0.29904700    0.84523800
 H                  3.56946200    0.45332300    1.41827700
 C                  6.37272200   -0.56177800   -0.20851100
 H                  6.67025500   -0.47739600   -2.34027300
 H                  5.79133700   -0.51537300    1.86691000
 H                  7.35193300   -0.98469900   -0.00739100
 
40
3IN5   SCF Done:  E(RM06) =  -1213.6700424
 C                 -4.40828200    0.85164600   -0.55780200
 C                 -3.08843300    1.31010900   -0.61822100
 C                 -2.05300800    0.41184500   -0.38942000
 C                 -2.32837800   -0.93703500   -0.10552300
 C                 -3.65566500   -1.41080000   -0.03762300
 C                 -4.68072400   -0.48257500   -0.26692600
 H                 -5.22917500    1.54151300   -0.73323100
 H                 -2.88936900    2.35428400   -0.83691000
 H                 -5.71291800   -0.81655000   -0.21756700
 C                 -1.11692100   -1.78979200    0.08780000
 O                 -1.13947300   -2.99931900    0.34037100
 N                  0.02646800   -1.04760000   -0.07486600
 C                  1.33393800   -1.50228200    0.08027500
 C                  2.32748400   -0.49580600   -0.14206200
 C                  1.77087000   -2.78135600    0.40487600
 C                  3.71381800   -0.78690500   -0.05215200
 C                  3.15224800   -3.06447300    0.49986800
 H                  1.05318000   -3.56751800    0.57960900
 C                  2.74257000    1.72882900   -0.68394000
 C                  4.61475900    0.27590900   -0.30706900
 C                  4.11392200   -2.10636900    0.27798100
 H                  3.45025600   -4.07677200    0.75406200
 C                  4.13336700    1.52457100   -0.62463600
 H                  2.32972300    2.70219200   -0.92471600
 H                  5.68285600    0.09121300   -0.25123800
 H                  5.17051800   -2.34166000    0.34917200
 H                  4.80121200    2.35292500   -0.82818700
 N                  1.87483300    0.75758900   -0.45042900
 Co                -0.16632100    0.78762100   -0.41859100
 O                 -0.34197300    2.79835100   -0.48950300
 O                 -0.25133300    1.60886900    1.30126800
 C                 -0.34501800    2.77833200    0.77734700
 C                 -0.48537200    3.99468100    1.62194800
 H                 -1.55023000    4.16413300    1.81231200
 H                  0.01521400    3.85833400    2.58086100
 H                 -0.08624300    4.86533100    1.10137400
 C                 -4.01707100   -2.84474400    0.26157300
 H                 -3.61999900   -3.53013800   -0.49183500
 H                 -3.61318700   -3.17450600    1.22194700
 H                 -5.10267200   -2.96438400    0.28851300 

67
3IN6   SCF Done:  E(RM06) =  -1792.2209763
 C                 -4.26535100    1.86541700   -0.13007300
 C                 -2.94741700    1.63280900    0.27023300
 C                 -2.35208500    0.40254200    0.00032100
 C                 -3.09592600   -0.60114300   -0.65262500
 C                 -4.43077500   -0.38028200   -1.06218000
 C                 -4.99027200    0.87401900   -0.78879600
 H                 -4.73302400    2.82507600    0.07499500
 H                 -2.40133800    2.41212800    0.79107800
 H                 -6.01465000    1.07199300   -1.09152400
 C                 -2.36849700   -1.89145000   -0.84224700
 O                 -2.84703800   -2.89287600   -1.40276100
 N                 -1.11557100   -1.82469500   -0.30882100
 C                 -0.20294900   -2.86392500   -0.23182300
 C                  0.97382500   -2.54859800    0.52604000
 C                 -0.29838600   -4.14503500   -0.77174400
 C                  1.99600300   -3.51160200    0.74505700
 C                  0.72919900   -5.09055000   -0.56277800
 H                 -1.16678800   -4.41984300   -1.35009200
 C                  2.10313500   -0.94330000    1.76922200
 C                  3.10357200   -3.11169400    1.53364100
 C                  1.85293500   -4.80257600    0.17771700
 H                  0.61458400   -6.07684800   -1.00199600
 C                  3.15379800   -1.83879300    2.04880100
 H                  2.11854600    0.06913000    2.15608900
 H                  3.90261000   -3.82081700    1.72615300
 H                  2.62864700   -5.54438900    0.33585400
 H                  3.98576000   -1.50794100    2.65923900
 N                  1.05860300   -1.28136900    1.03362700
 Co                -0.60948700   -0.20578000    0.53843300
 O                 -0.29887100    1.24952600    1.92393600
 O                 -1.34464000   -0.58846800    2.40599400
 C                  0.21338700    0.52737600   -1.26554600
 C                 -0.13288000    0.07123600   -2.46871700
 H                 -0.85310300   -0.72357200   -2.61603700
 C                  1.17966900    1.51712800   -0.97240200
 H                  0.26375100    0.53073400   -3.37374600
 C                 -0.90221600    0.53966200    2.79156800
 C                 -1.11192900    1.02718700    4.18989800
 H                 -0.28276200    1.66303700    4.50310000
 H                 -2.02860100    1.62545100    4.21942100
 H                 -1.22812600    0.19040600    4.87919100
 C                 -5.27881900   -1.41624000   -1.76212400
 H                 -4.84425200   -1.72311400   -2.71719600
 H                 -5.38619600   -2.32661500   -1.16712800
 H                 -6.27720200   -1.01702900   -1.95726100
 C                  2.59440300    1.23353700   -1.16873200
 C                  3.54315900    2.28083100   -1.27759300
 C                  3.04232200   -0.09147800   -1.38653900
 C                  4.87107500    2.00750300   -1.56938700
 H                  3.22926400    3.31159800   -1.18857100
 C                  4.37273500   -0.35645100   -1.66860200
 H                  2.33979100   -0.90958100   -1.31978000
 C                  5.29322300    0.69024500   -1.75533300
 H                  5.57772800    2.82452100   -1.66611800
 H                  4.69658000   -1.38025600   -1.81998600
 H                  6.33409700    0.48057200   -1.97870100
 C                  0.74395900    2.83660100   -0.50058200
 C                 -0.36779300    3.44700600   -1.11156500
 C                  1.41605900    3.52450800    0.52964500
 C                 -0.76286000    4.72506600   -0.73671600
 H                 -0.89323400    2.92784500   -1.90389800
 C                  0.99157600    4.78580800    0.92626300
 H                  2.24579000    3.05351900    1.04234500
 C                 -0.08932400    5.39424600    0.28598100
 H                 -1.60245500    5.19660400   -1.23603700
 H                  1.50390000    5.29645900    1.73462700
 H                 -0.40934500    6.38631700    0.58759000
 
67
3TS3   SCF Done:  E(RM06) =  -1792.2125562
 C                 -4.64947700    0.21000400    0.29141000
 C                 -3.40058400   -0.37995800    0.12368200
 C                 -2.25856500    0.40623200    0.27184400
 C                 -2.35988900    1.78110000    0.57192000
 C                 -3.62453000    2.38275300    0.74684600
 C                 -4.75354400    1.56618000    0.60483200
 H                 -5.55018200   -0.38680600    0.18156300
 H                 -3.31925700   -1.43611700   -0.10439000
 H                 -5.73748600    2.00690000    0.73397800
 C                 -1.06607000    2.52758500    0.61853100
 O                 -0.95376900    3.70194400    1.00259100
 N                 -0.04134600    1.76092700    0.15205700
 C                  1.22853400    2.21873400   -0.17249200
 C                  1.96826100    1.31091200   -0.99118900
 C                  1.83196400    3.42078000    0.17936000
 C                  3.27475200    1.62290500   -1.45105200
 C                  3.13979100    3.71825600   -0.26445400
 H                  1.29971600    4.13117600    0.79288600
 C                  1.94513600   -0.70057300   -2.15332800
 C                  3.90395600    0.68103400   -2.30121200
 C                  3.85765800    2.85442600   -1.05945800
 H                  3.58005500    4.66440700    0.03426200
 C                  3.23726100   -0.46571900   -2.66060800
 H                  1.39545400   -1.59018700   -2.43236600
 H                  4.90434300    0.88216800   -2.67099800
 H                  4.85695600    3.10290700   -1.40060600
 H                  3.68443500   -1.19617400   -3.32415700
 N                  1.34206400    0.14220000   -1.33216400
 Co                -0.49148800    0.04427700   -0.52016800
 O                 -1.16520800   -1.38284300   -1.81254400
 O                 -1.22741600    0.72337300   -2.32020200
 C                 -0.89998700   -0.51489500    1.60466900
 C                 -1.41569000   -0.14778100    2.76158700
 H                 -2.18561000    0.59834300    2.89827400
 C                  0.13388800   -1.32782700    1.13826000
 H                 -1.04469600   -0.65147500    3.65378500
 C                 -1.46863500   -0.47840200   -2.65564800
 C                 -2.10924900   -0.81378200   -3.96435600
 H                 -1.77939500   -1.79241200   -4.31552000
 H                 -3.19449600   -0.85057000   -3.82342600
 H                 -1.88776400   -0.04918400   -4.70958000
 C                 -3.81901700    3.84752600    1.05509700
 H                 -3.38927300    4.11892500    2.02260500
 H                 -3.33804600    4.48739300    0.31182900
 H                 -4.88414500    4.08911100    1.07633800
 C                  1.51881700   -1.06392600    1.65552700
 C                  2.50573600   -2.06693300    1.67123300
 C                  1.84695500    0.16787200    2.25491100
 C                  3.76093800   -1.83966400    2.23277600
 H                  2.29696400   -3.05080700    1.27711300
 C                  3.09935000    0.39318600    2.81299900
 H                  1.11114300    0.95845200    2.28981600
 C                  4.07132500   -0.60754000    2.80045400
 H                  4.49349100   -2.64079300    2.23146900
 H                  3.31448400    1.35753000    3.26232100
 H                  5.04924200   -0.43165500    3.23692200
 C                 -0.24372300   -2.70877800    0.67947300
 C                 -1.36881300   -3.33553500    1.23948300
 C                  0.50299800   -3.42795000   -0.26778600
 C                 -1.72780400   -4.63147800    0.87508900
 H                 -1.96400600   -2.81186600    1.97814100
 C                  0.14208900   -4.72001900   -0.63648500
 H                  1.36700700   -2.97407000   -0.73340000
 C                 -0.97490100   -5.33025600   -0.06599200
 H                 -2.59681600   -5.09417500    1.33218000
 H                  0.73477100   -5.24986500   -1.37550300
 H                 -1.25418500   -6.33912600   -0.35254900

67
3IN7   SCF Done:  E(RM06) =  -1792.2575826
 C                 -4.21375700   -1.37921800   -0.42272200
 C                 -3.33919500   -0.38967100   -0.84111700
 C                 -2.02153800   -0.71944100   -1.20988600
 C                 -1.60406700   -2.07402700   -1.12573500
 C                 -2.50084200   -3.08800500   -0.72929500
 C                 -3.79944100   -2.71186100   -0.38494400
 H                 -5.22904500   -1.12127200   -0.14017000
 H                 -3.67521500    0.63713900   -0.91176000
 H                 -4.49975500   -3.47649900   -0.06288200
 C                 -0.13534900   -2.37926400   -1.28625200
 O                  0.30584400   -3.29222200   -1.99645400
 N                  0.56677200   -1.55585200   -0.48294100
 C                  1.90709600   -1.65610400   -0.13953800
 C                  2.25755500   -0.78129100    0.92813800
 C                  2.88747900   -2.48603200   -0.66317700
 C                  3.57079200   -0.74606400    1.45974100
 C                  4.19966100   -2.44450800   -0.13911600
 H                  2.64866000   -3.16485200   -1.46876000
 C                  1.49466200    0.78705200    2.47314000
 C                  3.80583600    0.12860900    2.54758800
 C                  4.54909100   -1.60192200    0.89198300
 H                  4.94655300   -3.10447000   -0.56841400
 C                  2.77176800    0.87928900    3.05536200
 H                  0.66147100    1.35540500    2.86338500
 H                  4.79948600    0.18848600    2.97944100
 H                  5.55875000   -1.58948500    1.28792000
 H                  2.91568100    1.54415500    3.89819700
 N                  1.25168000    0.00020100    1.43611300
 Co                -0.42869400   -0.29165600    0.53867900
 O                 -1.58635400    0.51825700    1.96662000
 O                 -1.15687100   -1.61446700    2.18392600
 C                 -1.12299700    0.30868900   -1.87089600
 C                 -1.08030400    0.35916900   -3.20398700
 H                 -1.68000500   -0.31159700   -3.81225700
 C                 -0.33997300    1.18751400   -0.92128300
 H                 -0.45793100    1.07405500   -3.73143100
 C                 -1.72899900   -0.57830500    2.61636700
 C                 -2.56586500   -0.58856900    3.86249800
 H                 -2.18485400    0.15176000    4.57089600
 H                 -3.59336000   -0.30702300    3.61626200
 H                 -2.56205700   -1.57469700    4.32561600
 C                 -2.08718800   -4.53621700   -0.63762400
 H                 -1.87054200   -4.95521200   -1.62340600
 H                 -1.18466900   -4.66279000   -0.03308700
 H                 -2.88197300   -5.13166900   -0.18468500
 C                  1.06242600    1.55438400   -1.36514400
 C                  1.67699200    2.76368600   -0.98593900
 C                  1.82037300    0.70463100   -2.19745000
 C                  2.96907800    3.09356900   -1.39090900
 H                  1.14299300    3.48009200   -0.37807000
 C                  3.10774400    1.03501700   -2.60899000
 H                  1.39863100   -0.22913700   -2.53954700
 C                  3.69865500    2.23111600   -2.20441000
 H                  3.39837900    4.03890800   -1.07284300
 H                  3.65117600    0.34759700   -3.25013600
 H                  4.70358900    2.48812100   -2.52411900
 C                 -1.16395500    2.37637700   -0.43464200
 C                 -2.19953000    2.90061800   -1.22673700
 C                 -0.88234500    3.04740500    0.76725400
 C                 -2.91952300    4.03011200   -0.83683400
 H                 -2.44266800    2.43236100   -2.17235000
 C                 -1.59689700    4.17489200    1.16102000
 H                 -0.08975500    2.68826600    1.40658000
 C                 -2.62533900    4.67362700    0.36184300
 H                 -3.70895100    4.40698000   -1.48012200
 H                 -1.34811800    4.66353700    2.09814100
 H                 -3.18446300    5.55200600    0.66849200
 
67
3IN6A   SCF Done:  E(RM06) =  -1792.2136243
 C                 -4.00769100   -2.02076400   -2.74244300
 C                 -3.37089100   -0.81893800   -2.41754100
 C                 -2.74713500   -0.70027500   -1.18118700
 C                 -2.75173000   -1.77356500   -0.27327900
 C                 -3.39685100   -2.98941500   -0.58694500
 C                 -4.02203500   -3.07979900   -1.83812000
 H                 -4.49974000   -2.12983300   -3.70508300
 H                 -3.37160000    0.00074300   -3.12885900
 H                 -4.52837400   -4.00232300   -2.10651500
 C                 -2.01369200   -1.51043300    0.99894400
 O                 -1.89182800   -2.32122900    1.92492300
 N                 -1.46858800   -0.25265200    0.99010800
 C                 -0.77838300    0.35546600    2.03467900
 C                 -0.30132000    1.66901200    1.72518200
 C                 -0.50871300   -0.15066600    3.30072100
 C                  0.44182300    2.42970800    2.66550200
 C                  0.22301000    0.61470000    4.23638900
 H                 -0.85657300   -1.13521800    3.57124500
 C                 -0.17403400    3.35685000    0.12937000
 C                  0.88025600    3.71261100    2.25589300
 C                  0.69819700    1.87199800    3.94337500
 H                  0.41276600    0.18275800    5.21386500
 C                  0.57921800    4.17161300    0.99480800
 H                 -0.43865800    3.69492900   -0.86615200
 H                  1.45239100    4.32387800    2.94665100
 H                  1.26289300    2.44423600    4.67158200
 H                  0.90480000    5.14783400    0.65600900
 N                 -0.59910000    2.15420900    0.48122100
 Co                -1.77975400    0.82505700   -0.51549700
 O                 -2.37767700    2.11092300   -1.96454400
 O                 -3.39031800    1.75886900   -0.09733500
 C                  1.66630300   -0.44278700   -1.80792800
 C                  0.60642500   -0.16803300   -2.51477200
 H                  0.23627700   -0.84770700   -3.28057500
 C                  2.73926500   -0.73359300   -1.10059300
 H                  0.04466800    0.75615600   -2.37300000
 C                 -3.35469500    2.39871200   -1.21143300
 C                 -4.41767900    3.37565600   -1.57101300
 H                 -5.24324700    2.83472600   -2.04481500
 H                 -4.80300200    3.86972500   -0.67856700
 H                 -4.03383200    4.11003400   -2.27923400
 C                 -3.44071500   -4.18059700    0.33888200
 H                 -2.44081400   -4.57153900    0.54545700
 H                 -3.88087500   -3.92985000    1.30678700
 H                 -4.03110000   -4.98396400   -0.10768400
 C                  2.61356400   -1.53124600    0.15828100
 C                  3.42618400   -1.25248500    1.26783000
 C                  1.65825400   -2.55268500    0.26962500
 C                  3.28331400   -1.97204400    2.45240800
 H                  4.16725400   -0.46275300    1.21007200
 C                  1.51257900   -3.26706000    1.45599500
 H                  1.03056300   -2.79229000   -0.58258500
 C                  2.32682200   -2.98192800    2.55201700
 H                  3.91803800   -1.73766400    3.30132600
 H                  0.76511300   -4.05088800    1.52148100
 H                  2.21616900   -3.54168800    3.47521800
 C                  4.08193300   -0.26042300   -1.56046900
 C                  5.20918500   -1.08906300   -1.45264700
 C                  4.23789600    1.00894500   -2.13617500
 C                  6.45262700   -0.66087700   -1.91221700
 H                  5.11258300   -2.07722000   -1.01617300
 C                  5.48193800    1.43622900   -2.59424100
 H                  3.37979400    1.66886700   -2.21375100
 C                  6.59513500    0.60335200   -2.48396200
 H                  7.31155400   -1.31895400   -1.82483500
 H                  5.58282100    2.42524600   -3.03033300
 H                  7.56570600    0.93772700   -2.83635100
 
67
3TS3A   SCF Done:  E(RM06) =  -1792.2172232
 C                 -4.74485300    2.11887500    0.23175200
 C                 -3.53427300    1.73156400    0.80200400
 C                 -2.65113900    0.95611500    0.05748300
 C                 -2.97561200    0.55387500   -1.25097600
 C                 -4.19097000    0.96715900   -1.84535700
 C                 -5.05558700    1.75475300   -1.07676000
 H                 -5.44464000    2.71964700    0.80548700
 H                 -3.28549400    2.04996900    1.80874400
 H                 -5.99471500    2.08205600   -1.51232400
 C                 -2.03267700   -0.41281400   -1.88484700
 O                 -2.14396900   -0.84049600   -3.04314500
 N                 -1.07891100   -0.81869600   -0.99789700
 C                 -0.30449900   -1.96623800   -1.12929300
 C                  0.39312900   -2.32343900    0.06557800
 C                 -0.16382400   -2.80009500   -2.23338800
 C                  1.18633400   -3.49769200    0.14688300
 C                  0.62750600   -3.96758500   -2.14997800
 H                 -0.66171500   -2.55735100   -3.15890700
 C                  0.86864200   -1.74538600    2.26902600
 C                  1.82514600   -3.76153400    1.38266100
 C                  1.29006700   -4.32591800   -0.99819900
 H                  0.70783000   -4.59506200   -3.03211900
 C                  1.66634300   -2.89207900    2.43576900
 H                  0.72873800   -1.03875500    3.07795800
 H                  2.43817500   -4.65126500    1.48495500
 H                  1.88940300   -5.22875500   -0.95088500
 H                  2.14706400   -3.06677200    3.39086200
 N                  0.25326300   -1.47874600    1.12938700
 Co                -1.06873700   -0.04766600    0.73594300
 O                 -1.33270600    0.39960300    2.66030100
 O                 -2.44279400   -1.22371800    1.74638700
 C                  0.41832700    1.29957900    0.27059100
 C                 -0.70265400    2.08230100    0.33482000
 H                 -1.05345900    2.58448500   -0.56139500
 C                  1.72033700    1.37079700    0.00363600
 H                 -1.06009100    2.48769200    1.27370700
 C                 -2.18903700   -0.54234300    2.78609000
 C                 -2.85784200   -0.80298700    4.09537700
 H                 -3.55399900    0.01403900    4.30882000
 H                 -3.40891500   -1.74242900    4.07011700
 H                 -2.11651300   -0.82382500    4.89707900
 C                 -4.61020500    0.59098000   -3.24618000
 H                 -3.87312300    0.89875200   -3.99097700
 H                 -4.73201200   -0.48919500   -3.35923400
 H                 -5.56305700    1.06581000   -3.49121000
 C                  2.64663400    0.23084500   -0.28164800
 C                  3.63358600   -0.13086200    0.64426600
 C                  2.63235900   -0.39744800   -1.53235800
 C                  4.57186700   -1.11326400    0.33388700
 H                  3.66855800    0.36198500    1.61080300
 C                  3.58103200   -1.36998000   -1.84913300
 H                  1.88947600   -0.10894100   -2.26766800
 C                  4.55186900   -1.73156500   -0.91679100
 H                  5.32480500   -1.38858700    1.06578800
 H                  3.56035200   -1.84223000   -2.82600500
 H                  5.28981800   -2.48856000   -1.16300200
 C                  2.34873200    2.73590400   -0.05717400
 C                  3.42274000    2.98408000   -0.92867700
 C                  1.88676900    3.79779400    0.73737800
 C                  3.99052500    4.25275700   -1.02189600
 H                  3.80989800    2.18569800   -1.55075000
 C                  2.46072400    5.06345100    0.64916900
 H                  1.08941200    3.63122500    1.45259600
 C                  3.51294700    5.29959800   -0.23479300
 H                  4.81056500    4.42113500   -1.71303500
 H                  2.08983000    5.86406100    1.28156300
 H                  3.96035600    6.28595600   -0.30374800
 
67
3IN7A   SCF Done:  E(RM06) =  -1792.2609751
 C                 -3.77087200    2.92965800    1.22207900
 C                 -2.45608500    2.90840900    0.77837500
 C                 -2.04922100    1.98138800   -0.19109100
 C                 -2.99543000    1.06133300   -0.69567700
 C                 -4.33919600    1.08774600   -0.26332500
 C                 -4.70142900    2.03094900    0.69885200
 H                 -4.07983300    3.65160000    1.97121600
 H                 -1.73726900    3.62414300    1.16476200
 H                 -5.72813600    2.05877500    1.05093400
 C                 -2.53243600    0.00852600   -1.67073500
 O                 -3.08722800   -0.17762800   -2.76201600
 N                 -1.48798500   -0.68688800   -1.16980500
 C                 -0.85950600   -1.77766600   -1.76164700
 C                  0.03135500   -2.43103000   -0.86604700
 C                 -1.01235400   -2.30580600   -3.03510500
 C                  0.71603700   -3.61850700   -1.22047900
 C                 -0.29870700   -3.46917400   -3.40677800
 H                 -1.68565200   -1.84033200   -3.73939000
 C                  0.88616600   -2.47945400    1.30773400
 C                  1.50031200   -4.23552500   -0.21675700
 C                  0.54006700   -4.12440900   -2.53413800
 H                 -0.43659100   -3.85679200   -4.41087900
 C                  1.56729100   -3.67977500    1.04028700
 H                  0.93572100   -2.00173000    2.27572700
 H                  2.03474200   -5.15184100   -0.44534000
 H                  1.05989500   -5.02956900   -2.82865200
 H                  2.14555600   -4.13937900    1.83190200
 N                  0.15666100   -1.87625100    0.38055000
 Co                -0.86909000   -0.29398200    0.59669700
 O                 -0.50595900    0.06064100    2.46396000
 O                 -2.44057400   -1.01061100    2.44122800
 C                  0.31978600    1.02246100   -0.11061800
 C                 -0.62091000    2.03925100   -0.73431900
 H                 -0.65121300    1.89919500   -1.81882500
 C                  1.65176800    1.15029400   -0.06488400
 H                 -0.23363100    3.04595100   -0.55821600
 C                 -1.54753200   -0.41043800    3.07215000
 C                 -1.62541100   -0.17749000    4.55765400
 H                 -1.79690500    0.88689200    4.74512800
 H                 -2.44000300   -0.75104800    4.99907900
 H                 -0.68001500   -0.44583100    5.03455300
 C                 -5.37014700    0.12656200   -0.80258000
 H                 -5.62661500    0.35657900   -1.84019600
 H                 -5.01300200   -0.90702600   -0.78707400
 H                 -6.28685600    0.17554000   -0.21186700
 C                  2.62237200    0.23564200    0.61962900
 C                  2.76328700    0.23720600    2.01351000
 C                  3.49543400   -0.55847900   -0.13840100
 C                  3.73889700   -0.54515200    2.63298900
 H                  2.10750500    0.85393200    2.61680900
 C                  4.46324400   -1.34705400    0.47970400
 H                  3.41450700   -0.55823800   -1.22109000
 C                  4.59012000   -1.34194500    1.86954700
 H                  3.83270100   -0.52847000    3.71463000
 H                  5.12207100   -1.96276000   -0.12501800
 H                  5.34947600   -1.94977800    2.35149700
 C                  2.32190700    2.32253000   -0.73759400
 C                  2.25647000    2.49452500   -2.12673200
 C                  3.05878500    3.24804000    0.01614500
 C                  2.90278500    3.56497000   -2.74497600
 H                  1.70513500    1.77970100   -2.72890700
 C                  3.69628900    4.32295600   -0.59970600
 H                  3.13068600    3.12753000    1.09255300
 C                  3.62174600    4.48505600   -1.98363200
 H                  2.84536500    3.67689200   -3.82341300
 H                  4.25448800    5.03360200    0.00218400
 H                  4.12335000    5.31914900   -2.46411700
 
75
2IN8A-a   SCF Done:  E(RM06) =  -2399.2425346
 C                  0.77872900   -4.70053300   -1.88944600
 C                  0.09777200   -3.48582200   -1.92552100
 C                  0.77749000   -2.26864500   -1.81327900
 C                  2.17546800   -2.29308900   -1.67380600
 C                  2.85918200   -3.51462900   -1.66666700
 C                  2.16703400   -4.71713100   -1.75650400
 H                  0.22694600   -5.63164300   -1.97337900
 H                 -0.98099300   -3.47935900   -2.04976700
 H                  3.94108400   -3.51142700   -1.58569100
 H                  2.70584800   -5.65881700   -1.73185500
 C                  2.98849000   -1.03510500   -1.63610900
 O                  4.03204300   -0.98047600   -2.30733700
 N                  2.52214600   -0.01788400   -0.85312200
 C                  2.91729600    1.31497900   -1.05401900
 C                  2.18042800    2.25115200   -0.27110200
 C                  3.87391100    1.82721000   -1.92381500
 C                  2.39228500    3.65155000   -0.36421100
 C                  4.08264200    3.22181700   -2.02321500
 H                  4.46709000    1.16005000   -2.52766800
 C                  0.53343200    2.52677400    1.35699900
 C                  1.60434200    4.48307900    0.46803300
 C                  3.37135800    4.12674800   -1.27100200
 H                  4.83733600    3.57641000   -2.71792300
 C                  0.68422400    3.92455700    1.32389500
 H                 -0.17398300    2.05331800    2.02611800
 H                  1.73852800    5.55900300    0.42405300
 H                  3.54983300    5.19332300   -1.35455300
 H                  0.07154600    4.53622600    1.97470000
 N                  1.25105600    1.73204600    0.58164600
 Co                 1.26127400   -0.18556300    0.65075500
 O                  0.18021800   -0.54750900    2.28566900
 O                  1.16656600   -2.12405200    1.18649500
 C                 -0.26891300   -0.35951400   -0.51341300
 C                 -0.00581200   -0.97091200   -1.86863200
 H                  0.53372000   -0.23832700   -2.47694700
 C                 -1.45626900    0.05469900   -0.06038800
 H                 -1.54192000    0.47435500    0.93816300
 H                 -0.95607200   -1.15425300   -2.37315800
 C                  0.46938500   -1.78456800    2.19548600
 C                  0.04478100   -2.77233300    3.23005200
 H                 -0.88831400   -2.45806300    3.69872000
 H                 -0.06445900   -3.76428300    2.79093000
 H                  0.81647400   -2.82342500    4.00504900
 O                  2.84421600    0.07234100    2.21666300
 C                  4.03296200   -0.21202100    2.29770000
 O                  4.74311900   -0.62790900    1.25247700
 C                  4.83161600   -0.11456500    3.55604200
 H                  5.57984300    0.67587100    3.44821800
 H                  4.18285100    0.11020800    4.39980700
 H                  5.36753000   -1.05022400    3.73041800
 H                  4.17519500   -0.62929800    0.45872600
 P                 -3.05762700    0.07473600   -0.90663600
 O                 -3.03658800   -0.16891500   -2.40594400
 C                 -4.12281700   -1.12332800   -0.02538700
 C                 -5.51318400   -1.05479300   -0.19994000
 C                 -3.57697200   -2.15783900    0.74350100
 C                 -6.34120200   -2.00504300    0.39073400
 H                 -5.95192200   -0.25970400   -0.79456200
 C                 -4.41035400   -3.10705400    1.33478400
 H                 -2.50346100   -2.22488200    0.88422200
 C                 -5.79070700   -3.03170600    1.15969100
 H                 -7.41576400   -1.94438900    0.25194500
 H                 -3.97902900   -3.90414300    1.93166000
 H                 -6.43805200   -3.77041600    1.62139400
 C                 -3.73469100    1.72985200   -0.51596200
 C                 -3.85787900    2.66524000   -1.54905300
 C                 -4.09504200    2.08974400    0.78945600
 C                 -4.33370200    3.94792200   -1.27897200
 H                 -3.58477400    2.39106400   -2.56229200
 C                 -4.56859900    3.37225500    1.05517700
 H                 -4.01473700    1.37187400    1.59952800
 C                 -4.68746000    4.30269700    0.02162800
 H                 -4.42831300    4.66794500   -2.08547900
 H                 -4.84849700    3.64410300    2.06786400
 H                 -5.05788500    5.30122000    0.23065600
 
75
2TS4A-a   SCF Done:  E(RM06) =  -2399.2241435
 C                  1.20538500   -4.46696100   -2.24543000
 C                  0.45618700   -3.29755300   -2.13809500
 C                  1.06730100   -2.06441800   -1.89885600
 C                  2.46675100   -2.02929500   -1.77605500
 C                  3.22274300   -3.20243600   -1.91718000
 C                  2.59544500   -4.42206700   -2.13434900
 H                  0.70371000   -5.41266500   -2.42455300
 H                 -0.62250500   -3.33756000   -2.25307900
 H                  4.30289500   -3.14720300   -1.83802800
 H                  3.18369600   -5.32924900   -2.22239000
 C                  3.21310100   -0.76615400   -1.56122700
 O                  4.28353700   -0.55691700   -2.10166900
 N                  2.70427900    0.17943800   -0.59657700
 C                  2.60312500    1.56479400   -0.99369800
 C                  1.78730800    2.33894000   -0.13292100
 C                  3.23599400    2.18948100   -2.04743100
 C                  1.65278600    3.74133000   -0.30430900
 C                  3.07251700    3.58110500   -2.24849500
 H                  3.87580300    1.63096700   -2.71587200
 C                  0.39303800    2.34698900    1.73257300
 C                  0.84998700    4.43429500    0.63432000
 C                  2.31637400    4.35129600   -1.39754800
 H                  3.57913500    4.04263800   -3.08917500
 C                  0.23716800    3.74324900    1.65257700
 H                 -0.09643400    1.76939600    2.50715300
 H                  0.72588500    5.50791900    0.53897400
 H                  2.21728800    5.42055900   -1.54990600
 H                 -0.37798400    4.24612700    2.38840400
 N                  1.13118300    1.67711000    0.86514200
 Co                 1.34605000   -0.23335000    0.83631000
 O                  0.21016000   -0.82685300    2.34475200
 O                  1.36256200   -2.21156300    1.15534000
 C                 -0.13409200   -0.39702300   -0.41625500
 C                  0.21827000   -0.81309800   -1.82490300
 H                  0.73489600    0.01712100   -2.31735700
 C                 -1.36848500   -0.11901200    0.01574800
 H                 -1.52313200    0.19575000    1.04492300
 H                 -0.69725000   -0.97630600   -2.39580700
 C                  0.59155000   -2.02744400    2.15122400
 C                  0.19089500   -3.14170000    3.05729800
 H                 -0.73191500   -2.89927500    3.58440100
 H                  0.07522300   -4.06707300    2.49135600
 H                  0.98324900   -3.29514600    3.79699000
 O                  2.80544400   -0.10664200    2.38249700
 C                  4.04391300    0.03816900    2.22669500
 O                  4.58591800    0.22034900    1.08286900
 C                  4.96036900   -0.02014000    3.42051000
 H                  5.68188700    0.79853300    3.38130600
 H                  4.39822100    0.02052000    4.35277600
 H                  5.52557900   -0.95661300    3.38622700
 H                  3.62566200    0.19265200    0.19506400
 P                 -2.93571200   -0.11313500   -0.89174800
 O                 -2.86161000   -0.35478100   -2.39001900
 C                 -4.01488900   -1.32700000   -0.05157100
 C                 -5.40057100   -1.26719200   -0.26199000
 C                 -3.48023400   -2.36936700    0.71480200
 C                 -6.23560000   -2.23372200    0.29133300
 H                 -5.83021300   -0.46623400   -0.85534600
 C                 -4.32060600   -3.33467100    1.26868800
 H                 -2.41015900   -2.42964600    0.88346500
 C                 -5.69656400   -3.26795500    1.05810400
 H                 -7.30656600   -2.17995800    0.12465500
 H                 -3.89844600   -4.13772400    1.86406500
 H                 -6.34942900   -4.01945600    1.49045400
 C                 -3.64364400    1.53425200   -0.52324200
 C                 -3.71256300    2.47950100   -1.55272800
 C                 -4.06964700    1.88310400    0.76526000
 C                 -4.20105500    3.76000100   -1.29597000
 H                 -3.38844500    2.21416600   -2.55326800
 C                 -4.55649900    3.16345900    1.01755100
 H                 -4.03024000    1.15833800    1.57213000
 C                 -4.62109500    4.10353400   -0.01205200
 H                 -4.25354500    4.48745500   -2.09969000
 H                 -4.88764900    3.42657600    2.01698700
 H                 -5.00118100    5.10053100    0.18663100
 
75
2IN9A-a   SCF Done:  E(RM06) =  -2399.2246854
 C                  0.47924500   -4.45168100   -2.33738300
 C                 -0.01428600   -3.15758300   -2.20141700
 C                  0.81868300   -2.08976000   -1.85424700
 C                  2.18668500   -2.35411200   -1.64803200
 C                  2.68450100   -3.66000600   -1.81507100
 C                  1.83767100   -4.70640900   -2.14468000
 H                 -0.19491600   -5.26001700   -2.60158400
 H                 -1.06711200   -2.96310200   -2.37874100
 H                  3.74226200   -3.83984200   -1.66331100
 H                  2.23081500   -5.71148300   -2.25222100
 C                  3.19221500   -1.33802900   -1.27615700
 O                  4.37553000   -1.47503900   -1.50183300
 N                  2.80347200   -0.15365600   -0.48853800
 C                  2.81501300    1.13613300   -1.16826800
 C                  2.09588000    2.13733200   -0.47863700
 C                  3.50695700    1.45690100   -2.31079300
 C                  2.11830700    3.48459300   -0.91836400
 C                  3.49655100    2.79302900   -2.78191600
 H                  4.07368900    0.70699100   -2.84817000
 C                  0.73147800    2.65128500    1.33357500
 C                  1.40886900    4.42970400   -0.13710700
 C                  2.83665600    3.78948600   -2.10248300
 H                  4.04268900    3.02598100   -3.68923400
 C                  0.73442900    4.01615100    0.98773400
 H                  0.18396500    2.28889300    2.19542800
 H                  1.40437900    5.47270900   -0.43530200
 H                  2.85532000    4.81295700   -2.46066900
 H                  0.18781300    4.71560100    1.60795500
 N                  1.38125100    1.75028600    0.61882100
 Co                 1.36009300   -0.15812500    0.91536000
 O                  0.13780000   -0.45313300    2.45580800
 O                  1.15626300   -2.06457300    1.44092000
 C                 -0.12186800   -0.28184100   -0.35980600
 C                  0.21554800   -0.70561100   -1.77011600
 H                  0.89146300    0.02540500   -2.22144700
 C                 -1.35010800    0.04021900    0.06026700
 H                 -1.50161700    0.35446700    1.08953700
 H                 -0.68972900   -0.68794800   -2.37861600
 C                  0.39147700   -1.69914100    2.39348900
 C                 -0.14807800   -2.66716900    3.39008100
 H                 -1.07226100   -2.29165000    3.82959500
 H                 -0.31486800   -3.63982800    2.92564200
 H                  0.58795300   -2.79559100    4.19034100
 O                  2.75468700    0.02979300    2.46716600
 C                  4.02184400    0.13714000    2.43328900
 O                  4.70720700    0.12378700    1.37734300
 C                  4.74055600    0.25794700    3.76180500
 H                  5.64181300    0.86369300    3.65531000
 H                  4.09187800    0.68332400    4.52829600
 H                  5.04622500   -0.74131400    4.08940400
 H                  3.61237700   -0.07730800    0.20916000
 P                 -2.91814100    0.07579500   -0.84717700
 O                 -2.84842300   -0.11143100   -2.35362500
 C                 -3.98973600   -1.17518500   -0.05125000
 C                 -5.37832500   -1.10399500   -0.23694300
 C                 -3.44575500   -2.25180300    0.65885000
 C                 -6.20648700   -2.09342900    0.28565800
 H                 -5.81595800   -0.27654200   -0.78647900
 C                 -4.27904900   -3.23977700    1.18251700
 H                 -2.37327400   -2.32166100    0.80525000
 C                 -5.65806400   -3.16135100    0.99758200
 H                 -7.27985100   -2.03061900    0.13873300
 H                 -3.84885600   -4.06927100    1.73431200
 H                 -6.30582500   -3.92995900    1.40693200
 C                 -3.63642000    1.70352100   -0.41516700
 C                 -3.78798800    2.66061800   -1.42415300
 C                 -4.00083600    2.02180800    0.90034600
 C                 -4.29672800    3.92320000   -1.12092900
 H                 -3.51098600    2.41900800   -2.44454400
 C                 -4.50685100    3.28433700    1.19908100
 H                 -3.89799800    1.28663800    1.69220900
 C                 -4.65442200    4.23647100    0.18912900
 H                 -4.41346900    4.65987500   -1.90929800
 H                 -4.78902000    3.52410800    2.21919700
 H                 -5.05028400    5.21933000    0.42412200
 
83
2IN10A-a   SCF Done:  E(RM06) =  -2628.278915
 C                 -0.25802000   -3.49354400   -3.91896300
 C                  0.09828900   -3.10960100   -2.63106100
 C                 -0.48616900   -2.00627500   -1.99440900
 C                 -1.44207000   -1.26750500   -2.72096700
 C                 -1.77117300   -1.64034000   -4.03726600
 C                 -1.20163700   -2.75497300   -4.63108700
 H                  0.21091800   -4.36261400   -4.36888300
 H                  0.85449100   -3.67783700   -2.10100600
 H                 -2.49621800   -1.04575900   -4.58038400
 H                 -1.48338200   -3.03977000   -5.63896000
 C                 -2.11361700   -0.02743400   -2.25380100
 O                 -2.33610400    0.90066300   -3.00488800
 N                 -2.54571900    0.11466900   -0.88219300
 C                 -3.22902500   -0.98834800   -0.23353300
 C                 -2.83935400   -1.25541100    1.09432600
 C                 -4.24356900   -1.71083100   -0.81606700
 C                 -3.47651500   -2.28661100    1.83247500
 C                 -4.89474300   -2.72703600   -0.08101400
 H                 -4.54982500   -1.49931900   -1.83445500
 C                 -1.34493000   -0.82029400    2.82175300
 C                 -2.98937900   -2.54848800    3.13628700
 C                 -4.52511300   -3.01070700    1.21313500
 H                 -5.69493100   -3.28534000   -0.55342600
 C                 -1.92311000   -1.82965600    3.61665700
 H                 -0.50107000   -0.25234400    3.17891100
 H                 -3.45240800   -3.32692500    3.73328700
 H                 -5.02125300   -3.79663800    1.77224700
 H                 -1.50937700   -2.01818300    4.59944400
 N                 -1.80250300   -0.52717800    1.61695600
 Co                -1.21191800    0.89343400    0.44852300
 O                  0.52989900    2.08037000   -2.43948100
 O                 -0.92535400    2.49433400   -0.77347400
 C                  0.26088800   -0.28455700   -0.17527500
 C                 -0.03954700   -1.72020800   -0.56938500
 H                 -0.78831500   -2.13895700    0.10502000
 C                  1.50528600    0.21324100   -0.14216800
 H                  1.66651600    1.22403500    0.21775700
 H                  0.85196800   -2.32473700   -0.39087400
 C                 -0.34160700    2.83896500   -1.80175300
 C                 -0.58588600    4.15995400   -2.44805300
 H                  0.34631300    4.58051200   -2.82695000
 H                 -1.25589300    4.00294000   -3.29952100
 H                 -1.06115700    4.84177100   -1.74593100
 O                 -2.77140400    2.04924400    1.21981600
 C                 -3.76351800    2.57373700    0.61641100
 O                 -4.11710900    2.28822900   -0.55565300
 C                 -4.57848000    3.57744400    1.40806700
 H                 -5.23575900    3.03660100    2.09682100
 H                 -3.92940600    4.21781800    2.00803200
 H                 -5.19716400    4.18578800    0.74740200
 H                 -3.18346600    0.96102100   -0.87630700
 P                  3.05792500   -0.65844200   -0.54070300
 O                  3.01369000   -1.53598500   -1.78088300
 C                  4.30325500    0.67252600   -0.68567900
 C                  5.57346800    0.54139600   -0.11038800
 C                  4.02299400    1.79249900   -1.48283300
 C                  6.54394400    1.51979600   -0.32072300
 H                  5.81153800   -0.32085800    0.50225700
 C                  4.99568700    2.76710900   -1.68985500
 H                  3.04852500    1.91094700   -1.94511200
 C                  6.25665300    2.63304800   -1.10824800
 H                  7.52419200    1.41000800    0.13164600
 H                  4.76802800    3.63178800   -2.30476800
 H                  7.01276800    3.39469500   -1.26943200
 C                  3.49325400   -1.62937600    0.94586600
 C                  3.93359200   -2.94810500    0.79094300
 C                  3.38634300   -1.08067600    2.23136500
 C                  4.26432700   -3.71116500    1.91065100
 H                  4.01523400   -3.37825700   -0.20123700
 C                  3.71857900   -1.84584700    3.34588700
 H                  3.04220200   -0.06051600    2.36606300
 C                  4.15780100   -3.16153800    3.18667500
 H                  4.60424100   -4.73393100    1.78382100
 H                  3.63316700   -1.41664900    4.33889600
 H                  4.41470300   -3.75617600    4.05749100
 H                  0.66744100    1.23403800   -1.96567300
 O                  0.01160800    1.78764500    1.65539100
 C                 -0.14202500    2.32442700    2.82874700
 O                 -1.04766700    2.08661900    3.63166300
 C                  0.95177500    3.32514400    3.16920000
 H                  0.92572700    3.57275800    4.23073500
 H                  1.93783000    2.93768600    2.90470800
 H                  0.79390100    4.24035800    2.59004100
 
83
2TS5A-a   SCF Done:  E(RM06) =  -2628.2444389
 C                 -0.91876900    4.99953100   -2.06216900
 C                 -0.31337600    3.74904900   -2.00493800
 C                 -0.90768900    2.65974000   -1.35373900
 C                 -2.14878800    2.87666000   -0.71455800
 C                 -2.74579400    4.15141600   -0.76530400
 C                 -2.15163100    5.20194800   -1.44510400
 H                 -0.42730400    5.81197700   -2.58749000
 H                  0.64864200    3.60507700   -2.48526900
 H                 -3.69401200    4.30082500   -0.26410500
 H                 -2.64055400    6.16914000   -1.48605100
 C                 -2.88763100    1.90736600    0.13785400
 O                 -3.58563800    2.28277200    1.05801100
 N                 -2.81368100    0.46809800   -0.05601100
 C                 -3.02032300   -0.11447100   -1.36817200
 C                 -2.21519400   -1.23431800   -1.66860600
 C                 -3.97481400    0.31367200   -2.25933500
 C                 -2.38640700   -1.92374300   -2.89734800
 C                 -4.15003700   -0.37027600   -3.48438200
 H                 -4.60016900    1.16751000   -2.02338400
 C                 -0.43204200   -2.59560900   -1.05511000
 C                 -1.52019100   -3.01219200   -3.15884300
 C                 -3.38098600   -1.46589400   -3.79762100
 H                 -4.90697800   -0.01979100   -4.17674500
 C                 -0.54771300   -3.33820600   -2.24578400
 H                  0.32961500   -2.83136400   -0.32797900
 H                 -1.62533700   -3.56738600   -4.08485500
 H                 -3.51683200   -1.98865600   -4.73818700
 H                  0.14180300   -4.15473700   -2.41962300
 N                 -1.24379900   -1.59184600   -0.77001200
 Co                -1.29510500   -0.54097800    0.88094200
 O                 -0.15769400    2.05106600    2.07720300
 O                 -1.65180700    0.46510800    2.51433600
 C                  0.25749200    0.68159000   -0.13189700
 C                 -0.17191200    1.33822300   -1.43264400
 H                 -0.78310400    0.63943500   -2.00614100
 C                  1.51934900    0.26505600    0.08685900
 H                  1.73571800   -0.21324200    1.03921500
 H                  0.71154400    1.49235200   -2.04978400
 C                 -1.02980500    1.52163700    2.83011400
 C                 -1.38299400    2.19437700    4.12408900
 H                 -0.53298300    2.75448100    4.51275400
 H                 -2.19941400    2.89626700    3.92563500
 H                 -1.73010600    1.46426200    4.85469200
 O                 -2.55636800   -1.87486500    1.59023200
 C                 -3.79440800   -1.75692400    1.91367500
 O                 -4.51502400   -0.77405900    1.64935800
 C                 -4.37407800   -2.95670700    2.63178500
 H                 -4.63751300   -3.71699400    1.88962800
 H                 -3.64346700   -3.39518200    3.31254200
 H                 -5.27679700   -2.67690800    3.17530400
 H                 -3.55795400    0.09224300    0.58935900
 P                  3.01953300    0.38375900   -0.94592100
 O                  2.82940300    0.88487800   -2.36434400
 C                  4.16002000    1.42067300    0.03138500
 C                  5.53553900    1.35041800   -0.23352600
 C                  3.68256100    2.34918800    0.96502600
 C                  6.41873500    2.19657700    0.43082500
 H                  5.91968300    0.63659400   -0.95507200
 C                  4.57234500    3.19197300    1.62932100
 H                  2.62162400    2.41828500    1.18089200
 C                  5.93833700    3.11683200    1.36345600
 H                  7.48182600    2.13662500    0.22194900
 H                  4.19574000    3.90599300    2.35434800
 H                  6.62906600    3.77370500    1.88225800
 C                  3.68679000   -1.31662200   -0.91793300
 C                  3.73040600   -2.03618200   -2.11739100
 C                  4.12749500   -1.91686500    0.26958600
 C                  4.21260900   -3.34443900   -2.12890900
 H                  3.39396700   -1.57400500   -3.03883700
 C                  4.60476100   -3.22465500    0.25252400
 H                  4.10903700   -1.36699100    1.20478800
 C                  4.64737400   -3.93930900   -0.94574200
 H                  4.24911500   -3.89607600   -3.06260100
 H                  4.94736200   -3.68474200    1.17349200
 H                  5.02151000   -4.95789400   -0.95564700
 H                 -0.06121700    1.27526300    1.00528400
 O                  0.09590500   -1.38435900    1.90867600
 C                  0.24448900   -2.60004000    2.34911500
 O                 -0.24786300   -3.61957400    1.86337000
 C                  1.12854000   -2.67149700    3.58317300
 H                  1.37531700   -3.70721200    3.81746900
 H                  2.04618000   -2.09597000    3.44448600
 H                  0.59233600   -2.23222800    4.43008500
 
83
2IN11A-a   SCF Done:  E(RM06) =  -2628.2701236
 C                 -0.77594200    5.70805200   -0.21489200
 C                 -0.08228100    4.54686900   -0.53961500
 C                 -0.56477400    3.27190300   -0.21922900
 C                 -1.79296900    3.18996300    0.47634100
 C                 -2.46997300    4.37237000    0.83052000
 C                 -1.98166400    5.62121000    0.47516200
 H                 -0.36972800    6.67487000   -0.49360000
 H                  0.86815200    4.62556100   -1.05726800
 H                 -3.40064000    4.29600200    1.37994600
 H                 -2.53487000    6.51524400    0.74169400
 C                 -2.48463500    1.96491000    1.00004800
 O                 -2.95327500    1.95339200    2.11630100
 N                 -2.73452800    0.78580400    0.18164700
 C                 -2.81959400    0.90492900   -1.26294000
 C                 -2.06865600   -0.03023100   -2.00404100
 C                 -3.60447600    1.83028800   -1.90851200
 C                 -2.08478100    0.00597400   -3.42301100
 C                 -3.64076500    1.85950000   -3.32130300
 H                 -4.19443000    2.53803900   -1.33755300
 C                 -0.54590900   -1.78849400   -1.98146400
 C                 -1.26536200   -0.92424600   -4.10629000
 C                 -2.89546200    0.97497600   -4.06502200
 H                 -4.26404900    2.59655800   -3.81449500
 C                 -0.49139200   -1.80287100   -3.38774600
 H                  0.04581100   -2.47935800   -1.39973000
 H                 -1.25156000   -0.92733900   -5.19103100
 H                 -2.91459000    1.00725800   -5.14901100
 H                  0.15744300   -2.51809700   -3.87724500
 N                 -1.31412200   -0.94271600   -1.31435700
 Co                -1.67010300   -0.93824300    0.62637500
 O                 -0.28485300   -0.13171200    3.26633300
 O                 -2.23255500   -0.89432200    2.44550400
 C                  0.77565500    1.24220600    0.52268700
 C                  0.29060100    2.08818000   -0.62457100
 H                 -0.27693500    1.44865900   -1.30518600
 C                  1.91234900    0.54218600    0.61755000
 H                  2.08066800   -0.03470400    1.52485500
 H                  1.13012900    2.44696900   -1.21632000
 C                 -1.44483500   -0.52755300    3.41162800
 C                 -2.09715700   -0.59096000    4.77721900
 H                 -1.33982600   -0.56211700    5.56098400
 H                 -2.75545700    0.27583400    4.89297200
 H                 -2.70910100   -1.48854300    4.88117900
 O                 -3.13920000   -2.06134700    0.29440200
 C                 -4.38987700   -1.82269700    0.56109000
 O                 -4.85705500   -0.73015800    0.90241900
 C                 -5.27497100   -3.03087700    0.36040000
 H                 -5.49635200   -3.12738000   -0.70693400
 H                 -4.77452900   -3.94346200    0.68446200
 H                 -6.21149400   -2.89621300    0.90133700
 H                 -3.62929500    0.38107300    0.55505700
 P                  3.24848900    0.39562900   -0.59170900
 O                  2.94558000    0.96745000   -1.96492900
 C                  4.70917700    1.16699300    0.18995400
 C                  5.99212900    0.81141800   -0.25172900
 C                  4.56756300    2.17346900    1.15313400
 C                  7.11377600    1.45254300    0.26641400
 H                  6.11887000    0.03302600   -0.99716300
 C                  5.69393600    2.81180500    1.67026400
 H                  3.58172700    2.45942100    1.50404400
 C                  6.96608500    2.45208400    1.22895700
 H                  8.10308100    1.16956500   -0.07827900
 H                  5.57599000    3.58788200    2.41949100
 H                  7.84194700    2.94799600    1.63484100
 C                  3.61002900   -1.39408600   -0.67459500
 C                  3.42121400   -2.06334400   -1.88838300
 C                  4.06071600   -2.10324800    0.44686800
 C                  3.68258300   -3.43057900   -1.98014800
 H                  3.07797500   -1.51596600   -2.75937700
 C                  4.31820100   -3.46828200    0.35098500
 H                  4.22016600   -1.59375300    1.39171100
 C                  4.13034700   -4.13261000   -0.86247800
 H                  3.53926700   -3.94442900   -2.92519200
 H                  4.66945900   -4.01272700    1.22137100
 H                  4.33571100   -5.19580200   -0.93523700
 H                  0.11941800    1.17920000    1.38757200
 O                 -0.47276100   -2.31784400    1.06854600
 C                 -0.49585800   -3.61711900    0.91806200
 O                 -1.24306900   -4.23985900    0.16860600
 C                  0.52246200   -4.32037400    1.79312100
 H                  0.70400500   -5.32908300    1.42136600
 H                  1.45908700   -3.76286000    1.83830100
 H                  0.12447900   -4.38516700    2.81084800
 
75
2IN8A-b   SCF Done:  E(RM06) =  -2399.2451959
 C                  0.64482400   -4.54256100   -2.22218900
 C                  0.16237300   -3.23644500   -2.21042200
 C                  0.98334100   -2.15810100   -1.85937900
 C                  2.32135600   -2.41623800   -1.51281900
 C                  2.80727500   -3.73008800   -1.55519800
 C                  1.97693900   -4.79199100   -1.89258100
 H                 -0.01403600   -5.36022500   -2.49738600
 H                 -0.86894200   -3.04187000   -2.48916100
 H                  3.84891100   -3.90905300   -1.31189400
 H                  2.36586200   -5.80508500   -1.90456200
 C                  3.31139400   -1.33161600   -1.19961700
 O                  4.47040300   -1.46220200   -1.63080800
 N                  2.87072400   -0.24756800   -0.50434900
 C                  3.54617200    0.98033100   -0.57162200
 C                  2.77315500    2.07853900   -0.08798600
 C                  4.80225800    1.27456600   -1.09333500
 C                  3.21661400    3.42306800   -0.18751700
 C                  5.25943800    2.61095800   -1.16465200
 H                  5.43534300    0.48081500   -1.45381000
 C                  0.75329100    2.73300600    0.87899400
 C                  2.33529100    4.43196900    0.26826200
 C                  4.49814700    3.67280900   -0.73776200
 H                  6.24648700    2.78990400   -1.57930700
 C                  1.10665700    4.08936000    0.78257900
 H                 -0.19131100    2.42880100    1.30789900
 H                  2.63856600    5.47186400    0.20324900
 H                  4.85846800    4.69320500   -0.81059900
 H                  0.40777000    4.84028300    1.13013600
 N                  1.56414400    1.77115600    0.46755600
 Co                 1.39179100   -0.11812000    0.77682800
 O                 -0.39706000   -2.36769400    2.39683300
 O                  1.47904000   -2.05610500    1.20140100
 C                 -0.02535300   -0.27920000   -0.51698100
 C                  0.39082200   -0.76116900   -1.88190900
 H                  1.10980200   -0.05146900   -2.29831700
 C                 -1.25855500    0.05463700   -0.12971700
 H                 -1.43382400    0.41070900    0.88249300
 H                 -0.48077800   -0.76156000   -2.53873700
 C                  0.69353400   -2.80032400    1.80406600
 C                  0.91557300   -4.27081500    1.90426900
 H                  1.87425800   -4.54398800    1.47108400
 H                  0.86998200   -4.57791300    2.95149400
 H                  0.11155200   -4.78925000    1.37470900
 O                  0.24580700    0.19257700    2.35937500
 C                  1.12585500    0.44680800    3.28960600
 O                  2.33472900    0.43329600    3.01131600
 C                  0.59957100    0.73224400    4.66716600
 H                 -0.13990200    1.53580200    4.62871500
 H                  0.09358600   -0.15781500    5.05290200
 H                  1.40975500    1.00602200    5.34167400
 P                 -2.78060600    0.11909600   -1.11626900
 O                 -2.68112900   -0.36633000   -2.55184600
 C                 -4.03400600   -0.80680800   -0.16102300
 C                 -3.66335600   -1.87330100    0.66699100
 C                 -5.39420700   -0.51955400   -0.34628900
 C                 -4.63899600   -2.63556300    1.30784200
 H                 -2.61581900   -2.11050000    0.81705800
 C                 -6.36530500   -1.28494500    0.29378900
 H                 -5.69892300    0.30158300   -0.98682500
 C                 -5.98904700   -2.34245000    1.12261900
 H                 -4.34253600   -3.45756000    1.95130600
 H                 -7.41549400   -1.05445800    0.14674900
 H                 -6.74764500   -2.93611800    1.62253200
 C                 -3.27712500    1.87930500   -1.04372200
 C                 -3.27538500    2.62828100   -2.22539300
 C                 -3.61350100    2.49903100    0.16767600
 C                 -3.60568100    3.98283300   -2.19615400
 H                 -3.01969200    2.15416000   -3.16666500
 C                 -3.94232100    3.85210000    0.19214700
 H                 -3.62757700    1.92994200    1.09162500
 C                 -3.93820300    4.59542300   -0.98935800
 H                 -3.60458600    4.55661600   -3.11728200
 H                 -4.20517900    4.32583900    1.13248800
 H                 -4.19610900    5.64940900   -0.96787300
 H                 -0.41266800   -1.37333800    2.39106500
 
75
2TS4A-b   SCF Done:  E(RM06) =  -2399.2032385
 C                  2.06602600   -4.67318800   -1.51564700
 C                  1.11382100   -3.66334700   -1.61390700
 C                  1.46633800   -2.31102700   -1.51718800
 C                  2.82246200   -1.98550400   -1.33289900
 C                  3.77956900   -3.00679300   -1.25739400
 C                  3.40857400   -4.34345000   -1.32779900
 H                  1.76212700   -5.71269000   -1.58886300
 H                  0.07137400   -3.92407900   -1.77079400
 H                  4.82330900   -2.73784000   -1.13854300
 H                  4.16071700   -5.12198500   -1.25001600
 C                  3.33254300   -0.57346000   -1.36559600
 O                  4.35879500   -0.34712300   -2.02754700
 N                  2.61626500    0.39215400   -0.72644600
 C                  2.70265900    1.74025000   -1.10216400
 C                  1.67717300    2.55442900   -0.53804700
 C                  3.58613600    2.35477700   -1.98429000
 C                  1.51131700    3.91961900   -0.89006400
 C                  3.43157300    3.71798600   -2.32529600
 H                  4.39394700    1.78939000   -2.41855100
 C                 -0.14050100    2.62729100    0.92192100
 C                  0.43983600    4.61917800   -0.28607600
 C                  2.42219600    4.49555300   -1.80942400
 H                  4.14186900    4.15226200   -3.02172900
 C                 -0.38355000    3.97558700    0.60747800
 H                 -0.74522600    2.10617000    1.65093900
 H                  0.28056300    5.66366100   -0.53355800
 H                  2.31456100    5.53896800   -2.08510700
 H                 -1.21058600    4.48530500    1.08573400
 N                  0.84974000    1.95065000    0.36387700
 Co                 1.51370500    0.19825700    0.86804500
 O                  0.56667100   -2.55248800    1.59065800
 O                  2.44998400   -1.38378800    1.50828900
 C                 -0.05087700   -0.75344500   -0.24084900
 C                  0.37068100   -1.26643600   -1.60584000
 H                  0.69136400   -0.42160100   -2.22032300
 C                 -1.29370700   -0.36120300    0.09838100
 H                 -1.48503600   -0.07376800    1.13119900
 H                 -0.48924200   -1.70567600   -2.11450800
 C                  1.80024700   -2.41900600    1.84662100
 C                  2.51402300   -3.51601200    2.58182100
 H                  3.59003900   -3.35154900    2.58726000
 H                  2.14915100   -3.53925400    3.61292500
 H                  2.27943700   -4.47914100    2.12585300
 O                  0.77540400    0.37082700    2.71849400
 C                  1.83922900    0.97502500    3.08630000
 O                  2.71003500    1.18049000    2.18175300
 C                  2.05864400    1.38266200    4.50306900
 H                  1.10611100    1.52095000    5.01507400
 H                  2.61401000    0.58861400    5.01271900
 H                  2.65229200    2.29633700    4.55033200
 P                 -2.78871600   -0.25927400   -0.94587000
 O                 -2.52302600   -0.24117500   -2.43733300
 C                 -3.84524200   -1.64610200   -0.41011800
 C                 -3.30523200   -2.77932400    0.21100000
 C                 -5.21367600   -1.61012700   -0.71674400
 C                 -4.12695000   -3.86073400    0.52562100
 H                 -2.24917100   -2.82449600    0.45575600
 C                 -6.02791200   -2.69447000   -0.40345300
 H                 -5.64511600   -0.73823900   -1.19790800
 C                 -5.48574100   -3.81979600    0.21903600
 H                 -3.70292800   -4.73386600    1.01052700
 H                 -7.08563200   -2.66040200   -0.64304400
 H                 -6.12288100   -4.66324500    0.46481000
 C                 -3.60039300    1.27635700   -0.38310300
 C                 -3.68987600    2.34921900   -1.27668900
 C                 -4.11400200    1.40595600    0.91447900
 C                 -4.29405600    3.54059500   -0.87713900
 H                 -3.29574500    2.25082400   -2.28214100
 C                 -4.71310300    2.59926200    1.30914300
 H                 -4.05747900    0.57818900    1.61401800
 C                 -4.80486000    3.66634600    0.41357700
 H                 -4.36648100    4.36738900   -1.57604000
 H                 -5.11330200    2.69440000    2.31320800
 H                 -5.27713800    4.59325400    0.72256400
 H                  0.29067600   -1.51528700    0.75020200

75
2IN9A-b   SCF Done:  E(RM06) =  -2399.2194679
 C                  2.12509600   -4.82438800   -0.84339200
 C                  1.03595900   -3.96088700   -0.81803200
 C                  1.16176400   -2.60551000   -1.15580600
 C                  2.43488600   -2.12787900   -1.51798800
 C                  3.51992900   -3.01350000   -1.58854400
 C                  3.37710400   -4.34907200   -1.23795400
 H                  1.99541800   -5.86807600   -0.57486400
 H                  0.05580000   -4.34418600   -0.54891700
 H                  4.48508600   -2.63553000   -1.90915600
 H                  4.23122700   -5.01723000   -1.27843800
 C                  2.67086000   -0.72321000   -2.00082000
 O                  3.13617600   -0.57347200   -3.13747200
 N                  2.29738200    0.31682300   -1.19534500
 C                  1.98807800    1.58368400   -1.72171000
 C                  1.22586600    2.38500200   -0.82520100
 C                  2.23827500    2.10599900   -2.98429000
 C                  0.65841300    3.62628800   -1.20333700
 C                  1.70509700    3.36346600   -3.35580300
 H                  2.82635300    1.54920100   -3.69550400
 C                  0.28998100    2.50444300    1.31149800
 C                 -0.14535700    4.28482900   -0.24254100
 C                  0.92274100    4.11238300   -2.50843100
 H                  1.92083500    3.73240900   -4.35322400
 C                 -0.34424600    3.71819600    0.99674500
 H                  0.19474900    2.05155000    2.29000900
 H                 -0.60387300    5.23532300   -0.49453700
 H                  0.50706400    5.06478600   -2.81869100
 H                 -0.96526600    4.19617000    1.74382900
 N                  1.04766300    1.87474000    0.42641000
 Co                 2.22403900    0.36218800    0.73151200
 O                  2.09097400   -2.14166500    2.36623700
 O                  3.48757000   -1.03729700    1.00568600
 C                 -0.53683300   -1.30835000    0.20667900
 C                 -0.09472700   -1.75200100   -1.17073500
 H                  0.04424000   -0.87300200   -1.80323100
 C                 -1.72082900   -0.80825000    0.58208300
 H                 -1.85904500   -0.53595600    1.62637500
 H                 -0.89552700   -2.32575500   -1.64384400
 C                  3.20177000   -1.98535900    1.84768700
 C                  4.36106100   -2.89461300    2.19421100
 H                  5.15075000   -2.85829800    1.44439200
 H                  4.77977900   -2.56666400    3.15151500
 H                  4.00786300   -3.91918700    2.31895600
 O                  2.44100500    0.88053800    2.68534300
 C                  3.42007300    1.58918900    2.31451000
 O                  3.63592100    1.58149500    1.04311400
 C                  4.28871000    2.36212200    3.23665000
 H                  3.73429400    2.63115400    4.13593500
 H                  5.13840400    1.73499500    3.52502400
 H                  4.67348500    3.25412600    2.74143100
 P                 -3.15927800   -0.46540000   -0.45837700
 O                 -2.88140000   -0.45178400   -1.95050400
 C                 -4.43641700   -1.68606500    0.00926000
 C                 -4.08131100   -2.93604600    0.53074700
 C                 -5.78583800   -1.40718500   -0.25312200
 C                 -5.06271200   -3.89102100    0.79245500
 H                 -3.04145600   -3.16611500    0.73672000
 C                 -6.76233300   -2.36413200    0.00862600
 H                 -6.07784400   -0.44388000   -0.65865600
 C                 -6.40211600   -3.60640500    0.53255200
 H                 -4.77912500   -4.85629400    1.19908800
 H                 -7.80433600   -2.13969900   -0.19500900
 H                 -7.16520300   -4.35033600    0.73756600
 C                 -3.77075700    1.15703000    0.12362800
 C                 -3.75224300    2.23780600   -0.76377000
 C                 -4.23723700    1.34195500    1.43226100
 C                 -4.19637600    3.49237500   -0.34684400
 H                 -3.39572800    2.09771300   -1.77843000
 C                 -4.67699200    2.59693600    1.84530700
 H                 -4.26629600    0.50901600    2.12765600
 C                 -4.65797100    3.67277400    0.95576200
 H                 -4.18432300    4.32574100   -1.04180500
 H                 -5.03922900    2.73419400    2.85899300
 H                 -5.00515900    4.64902600    1.27875600
 H                  0.21169200   -1.41035800    0.99216600
 
83
2IN10A-b   SCF Done:  E(RM06) =  -2628.291969
 C                  0.42745300   -4.32847500    0.55180800
 C                  1.16234100   -3.18451100    0.24357100
 C                  0.67284300   -1.90242800    0.50910800
 C                 -0.61031700   -1.78528100    1.09112100
 C                 -1.34130100   -2.93799300    1.39689600
 C                 -0.82865100   -4.20599900    1.13505100
 H                  0.84188700   -5.30919100    0.34025000
 H                  2.14410300   -3.29507700   -0.20523100
 H                 -2.31453100   -2.85600900    1.86405200
 H                 -1.40850700   -5.08735700    1.38916100
 C                 -1.12867400   -0.43939000    1.51776100
 O                 -0.39672500    0.28853600    2.18879200
 N                 -2.42983800   -0.09878300    1.17776400
 C                 -2.95856400    1.11692500    1.69309800
 C                 -3.89405700    1.76546300    0.84977800
 C                 -2.74179400    1.66139800    2.94894000
 C                 -4.59476200    2.93397100    1.25065800
 C                 -3.42279800    2.83214000    3.35286800
 H                 -2.05682200    1.18944200    3.63749900
 C                 -4.99794800    1.71414500   -1.20953700
 C                 -5.52758000    3.47644300    0.33444500
 C                 -4.32809900    3.46704100    2.53443200
 H                 -3.22192700    3.22714400    4.34318500
 C                 -5.73231900    2.86780600   -0.88177200
 H                 -5.12847400    1.20797100   -2.15647500
 H                 -6.08055100    4.36977300    0.60579800
 H                 -4.84782900    4.36222700    2.85812600
 H                 -6.44470100    3.25724300   -1.59842300
 N                 -4.11416600    1.20260900   -0.37178300
 Co                -3.08678300   -0.37881100   -0.70499300
 O                 -3.64768000   -0.79837400   -2.54369500
 O                 -2.28784300   -2.07800700   -1.46626200
 C                  2.51635200   -0.88769000   -0.91691800
 C                  1.51895900   -0.68073300    0.18576200
 H                  0.85658000    0.12753000   -0.14089300
 C                  3.82147000   -0.58950800   -0.92845700
 H                  4.37866700   -0.74191100   -1.85062800
 H                  2.01109300   -0.32040600    1.08917000
 C                 -2.94790700   -1.86693600   -2.53035700
 C                 -2.94423400   -2.81735900   -3.67703800
 H                 -2.00590100   -3.37150000   -3.70927100
 H                 -3.76219800   -3.53260700   -3.54415100
 H                 -3.10426800   -2.28578300   -4.61559900
 O                 -1.55008500    0.57292300   -1.27121700
 C                 -1.48701000    1.49358300   -2.19829200
 O                 -2.42430100    1.89484500   -2.88332000
 C                 -0.08700900    2.05796000   -2.36122400
 H                  0.62596900    1.25896400   -2.57604700
 H                 -0.07251000    2.78609200   -3.17196500
 H                  0.23105800    2.54309300   -1.43491500
 P                  4.81851600    0.13246600    0.39890200
 O                  4.18430700    0.12591300    1.77869100
 C                  6.40245800   -0.77570400    0.35851800
 C                  6.44927500   -2.11656500   -0.04428100
 C                  7.56480100   -0.16328800    0.84812600
 C                  7.64376800   -2.83065100    0.03281600
 H                  5.55661600   -2.60710200   -0.41849900
 C                  8.75562800   -0.88081500    0.92486900
 H                  7.54473000    0.87291800    1.16919500
 C                  8.79702600   -2.21387000    0.51549300
 H                  7.67199400   -3.86778800   -0.28507500
 H                  9.65120600   -0.39855000    1.30293100
 H                  9.72684800   -2.77052900    0.57366100
 C                  5.18218000    1.83326900   -0.16837800
 C                  4.66723500    2.91154900    0.55918600
 C                  5.92508400    2.07492500   -1.33219600
 C                  4.89520800    4.21834600    0.12879500
 H                  4.09362900    2.73175500    1.46173300
 C                  6.14921800    3.38128500   -1.75845100
 H                  6.33645100    1.24884900   -1.90319800
 C                  5.63457500    4.45410900   -1.02872900
 H                  4.49535200    5.05014500    0.69968300
 H                  6.72753900    3.56240900   -2.65869200
 H                  5.81172800    5.47166100   -1.36209500
 H                  2.09974700   -1.29052000   -1.84018200
 O                 -4.69522100   -1.45824100   -0.22277600
 C                 -5.11932100   -1.90041900    0.85645000
 O                 -4.50575200   -1.70880200    1.99602200
 H                 -3.66297800   -1.19020300    1.83610900
 C                 -6.36730700   -2.71108300    0.92618000
 H                 -6.91241500   -2.49495500    1.84543100
 H                 -6.99037700   -2.52405200    0.05381200
 H                 -6.08872600   -3.76985700    0.94046400
 
83
2TS5A-b   SCF Done:  E(RM06) =  -2628.2766826
 C                  0.08544300   -4.41537500    0.21235100
 C                 -0.51826200   -3.17336300    0.38876900
 C                 -0.02170800   -2.01496800   -0.22037400
 C                  1.11545900   -2.14487800   -1.04488200
 C                  1.68832100   -3.40779500   -1.25949700
 C                  1.19569100   -4.53699600   -0.61883300
 H                 -0.32272800   -5.28755200    0.71293300
 H                 -1.40522100   -3.10646900    1.00903700
 H                  2.54247000   -3.49036900   -1.92163500
 H                  1.66835200   -5.50071800   -0.77577100
 C                  1.73057000   -1.04085300   -1.84680600
 O                  1.88187800   -1.17730200   -3.04512800
 N                  2.25349500    0.16374700   -1.23845300
 C                  1.53864600    1.38194600   -1.50748400
 C                  1.67536400    2.37683000   -0.51044600
 C                  0.78942600    1.66253700   -2.63133100
 C                  1.07475400    3.65501200   -0.65909900
 C                  0.17183600    2.92626600   -2.77519300
 H                  0.67482000    0.92373100   -3.41392400
 C                  2.59006400    2.95239900    1.55373900
 C                  1.28221700    4.59266600    0.38116500
 C                  0.30826100    3.90869900   -1.82269800
 H                 -0.41454100    3.11510900   -3.66774900
 C                  2.03817600    4.24447300    1.47463300
 H                  3.18881400    2.64919500    2.40271300
 H                  0.84277000    5.58150600    0.30218000
 H                 -0.16324700    4.87742400   -1.94673900
 H                  2.21942400    4.94126600    2.28352400
 N                  2.40434300    2.05506700    0.60053500
 Co                 3.13034700    0.24545700    0.54266500
 O                  3.56925800   -2.65052500    2.09997700
 O                  3.93905600   -1.46094900    0.21430700
 C                 -1.68065000   -0.61978600    1.10275000
 C                 -0.77112500   -0.69910000   -0.08906100
 H                 -0.05075100    0.11476300    0.01416300
 C                 -2.98926300   -0.34394400    1.14255500
 H                 -3.47859700   -0.30559600    2.11393300
 H                 -1.32265700   -0.50589900   -1.01116100
 C                  4.08295800   -2.49299500    0.99031900
 C                  5.00930800   -3.55584700    0.42408900
 H                  5.21258000   -3.41277700   -0.63675900
 H                  5.95767700   -3.51009100    0.96939700
 H                  4.58160100   -4.54614200    0.59198700
 O                  1.75716000   -0.36551500    1.79474700
 C                  2.57174500   -0.19693900    2.76234500
 O                  3.70196700    0.29937400    2.43782800
 C                  2.20749300   -0.50501200    4.16989400
 H                  1.43353300   -1.27149300    4.20300900
 H                  3.08957500   -0.83105700    4.72163400
 H                  1.82170600    0.40372400    4.64309100
 P                 -4.10699900    0.03869400   -0.22932000
 O                 -3.43583800    0.35075600   -1.55441900
 C                 -5.26918200   -1.36567400   -0.35333800
 C                 -4.94179800   -2.63195500    0.14530800
 C                 -6.47035000   -1.19239100   -1.05767200
 C                 -5.80411300   -3.70927600   -0.05563100
 H                 -4.01609400   -2.78262800    0.68954900
 C                 -7.32695400   -2.27091100   -1.25773300
 H                 -6.73910700   -0.21715200   -1.45121700
 C                 -6.99504800   -3.53059700   -0.75657800
 H                 -5.54267500   -4.68732900    0.33507200
 H                 -8.25384500   -2.12820100   -1.80370600
 H                 -7.66467600   -4.37022800   -0.91288300
 C                 -5.08529400    1.45908100    0.38005500
 C                 -4.93059600    2.70090200   -0.24529500
 C                 -5.95886400    1.33581800    1.46888500
 C                 -5.64177900    3.80883800    0.21465900
 H                 -4.25880300    2.80160900   -1.09078500
 C                 -6.66449400    2.44543900    1.92676300
 H                 -6.09559100    0.37654600    1.95789400
 C                 -6.50689100    3.68255000    1.29999700
 H                 -5.51954700    4.76864300   -0.27679800
 H                 -7.34057200    2.34372800    2.76944400
 H                 -7.06019200    4.54530400    1.65687100
 H                 -1.18697100   -0.79110800    2.05896900
 O                  4.79000900    1.00064000   -0.15418100
 C                  5.20607400    0.94325200   -1.34548000
 O                  4.48293100    0.52894100   -2.31270700
 H                  3.38131000    0.31065200   -1.87371400
 C                  6.60669200    1.37667400   -1.64970700
 H                  6.59110700    2.13780000   -2.43316200
 H                  7.10199100    1.76385500   -0.76137100
 H                  7.16468000    0.51878700   -2.03498400
 
83
2IN11A-b   SCF Done:  E(RM06) =  -2628.281903
 C                 -0.18872900    4.48450600    0.57254600
 C                  0.42588500    3.24067800    0.68012200
 C                 -0.04396900    2.11089100    0.00007000
 C                 -1.17048100    2.27397700   -0.84014000
 C                 -1.76326000    3.54509000   -0.96707500
 C                 -1.29540000    4.63980400   -0.25564300
 H                  0.20507300    5.32869200    1.12923000
 H                  1.30302900    3.14865700    1.30996900
 H                 -2.61592500    3.65880300   -1.62483400
 H                 -1.78661600    5.60162600   -0.35527400
 C                 -1.82136900    1.26424200   -1.73098200
 O                 -2.19198700    1.57069500   -2.84064600
 N                 -2.19989200   -0.10173700   -1.29888600
 C                 -1.23225400   -1.17171500   -1.50632000
 C                 -1.26798300   -2.19693000   -0.53983900
 C                 -0.38017500   -1.25984600   -2.57929600
 C                 -0.43364900   -3.33719300   -0.67230400
 C                  0.47196800   -2.38219400   -2.70480300
 H                 -0.35995300   -0.47969100   -3.33140300
 C                 -2.21531600   -3.00659100    1.42412300
 C                 -0.54125500   -4.33686900    0.32408400
 C                  0.44698000   -3.40081500   -1.78133700
 H                  1.14746000   -2.43173000   -3.55100900
 C                 -1.43036400   -4.17315500    1.35912900
 H                 -2.92234300   -2.85167500    2.22884300
 H                  0.07783000   -5.22513100    0.25791300
 H                  1.09699200   -4.26239800   -1.88771600
 H                 -1.54102100   -4.92196800    2.13356300
 N                 -2.12741600   -2.05196000    0.51383600
 Co                -3.17665100   -0.39555000    0.43450900
 O                 -4.34738700    2.28648300    2.00902700
 O                 -4.17136900    1.19204600    0.03793000
 C                  1.67169600    0.72764300    1.27002200
 C                  0.71341700    0.80002600    0.11659800
 H                 -0.00413000   -0.00525900    0.27662400
 C                  2.97647800    0.43263300    1.25664300
 H                  3.50637200    0.39490200    2.20637900
 H                  1.22049100    0.58314400   -0.82430300
 C                 -4.58238000    2.15693100    0.80586500
 C                 -5.44563900    3.17902700    0.08523700
 H                 -5.46584500    3.02365000   -0.99280700
 H                 -6.46657600    3.10810000    0.47271300
 H                 -5.08109200    4.18423400    0.30835700
 O                 -2.02162300    0.43983700    1.80750800
 C                 -2.86472500    0.08483600    2.69432000
 O                 -3.84733100   -0.60816600    2.25940400
 C                 -2.69500000    0.40314200    4.13547000
 H                 -2.12099200    1.32181100    4.25531000
 H                 -3.66821500    0.49667800    4.61753500
 H                 -2.14812000   -0.41469100    4.61591400
 P                  4.02781600    0.02704500   -0.16153500
 O                  3.28996900   -0.30028900   -1.44779900
 C                  5.18725600    1.42695200   -0.35366800
 C                  4.84774400    2.71351500    0.08194300
 C                  6.39569900    1.22880300   -1.03842200
 C                  5.70479200    3.78579000   -0.16191100
 H                  3.91689000    2.88296900    0.61158800
 C                  7.24740200    2.30269800   -1.28131600
 H                  6.67543700    0.23819700   -1.38261500
 C                  6.90343400    3.58216400   -0.84287900
 H                  5.43411800    4.77916900    0.18092400
 H                  8.18037300    2.14058800   -1.81130000
 H                  7.56972400    4.41778900   -1.03150900
 C                  5.02933400   -1.38964800    0.41600600
 C                  4.90830000   -2.61444300   -0.24861300
 C                  5.89242100   -1.27928600    1.51460600
 C                  5.64053400   -3.71987900    0.18380600
 H                  4.24691400   -2.70253200   -1.10351400
 C                  6.61896500   -2.38629800    1.94485000
 H                  6.00418200   -0.33212100    2.03267800
 C                  6.49326700   -3.60742800    1.28022100
 H                  5.54402300   -4.66680000   -0.33742600
 H                  7.28591200   -2.29543000    2.79597400
 H                  7.06238300   -4.46830000    1.61615100
 H                  1.21952400    0.90862600    2.24497600
 O                 -4.61299100   -1.42013700   -0.32589900
 C                 -5.06439200   -1.42734400   -1.53541200
 O                 -4.51312300   -0.87384900   -2.50299200
 H                 -3.01887400   -0.31831800   -1.92207000
 C                 -6.37312500   -2.16164600   -1.71478900
 H                 -6.47210600   -2.51097000   -2.74282000
 H                 -6.45828200   -2.99899000   -1.02141000
 H                 -7.19302800   -1.46694700   -1.50571900
 
61
3ah   SCF Done:  E(RM06) =  -1797.0348728
 C                  0.80524100    4.28746100    0.57621800
 C                  0.32641100    2.97992700    0.58824700
 C                  0.93323000    1.97547700   -0.17481100
 C                  2.04714300    2.31958900   -0.95774700
 C                  2.51348700    3.63811200   -0.99095300
 C                  1.89985000    4.62096200   -0.22040600
 H                  0.32123100    5.04542500    1.18378400
 H                 -0.53381200    2.72779500    1.20110800
 H                  3.36753500    3.88755200   -1.61270700
 H                  2.27346600    5.63935100   -0.24321900
 C                  2.70364600    1.31374200   -1.86058400
 O                  2.39650500    1.27013700   -3.05471600
 N                  3.63642900    0.44376400   -1.37829300
 C                  4.18484300    0.20858800   -0.10525400
 C                  4.83351800   -1.06505300    0.04450900
 C                  4.18041100    1.08939200    0.95792600
 C                  5.43460200   -1.40355800    1.29188600
 C                  4.77336200    0.73371400    2.19038300
 H                  3.73205100    2.06730800    0.86189700
 C                  5.45115200   -3.07213200   -0.89809000
 C                  6.06082200   -2.67165800    1.38427600
 C                  5.38627100   -0.48205400    2.36775000
 H                  4.74209100    1.45172800    3.00324300
 C                  6.07013000   -3.50612800    0.29444800
 H                  5.45184700   -3.71531300   -1.77445100
 H                  6.52858000   -2.96624700    2.31862400
 H                  5.84149500   -0.74676800    3.31655800
 H                  6.54103700   -4.48181100    0.33175500
 N                  4.85431000   -1.90368500   -1.02750000
 C                 -0.69136300    0.41497400   -1.24887400
 C                  0.34616900    0.57305800   -0.16627700
 H                  1.13460400   -0.16575800   -0.34705200
 C                 -1.97275300    0.04724800   -1.13941000
 H                 -2.56773900   -0.01387000   -2.04889200
 H                 -0.07726300    0.35404300    0.81178300
 P                 -2.89599500   -0.43745200    0.33862800
 O                 -2.09864100   -0.49871000    1.62847300
 C                 -4.30480200    0.72191400    0.44027000
 C                 -4.19603400    2.02913900   -0.05071400
 C                 -5.47444000    0.33178900    1.10834600
 C                 -5.24530700    2.93091500    0.11936900
 H                 -3.29641000    2.34551700   -0.56804800
 C                 -6.51914800    1.23651100    1.27760900
 H                 -5.57420700   -0.67732500    1.49483600
 C                 -6.40641800    2.53587200    0.78188200
 H                 -5.15511500    3.94084200   -0.26727500
 H                 -7.42178800    0.92633500    1.79390500
 H                 -7.22298200    3.23881300    0.91170200
 C                 -3.60165500   -2.07147000   -0.08307400
 C                 -3.25184800   -3.17161500    0.70674000
 C                 -4.45272100   -2.25004700   -1.18235700
 C                 -3.74722800   -4.43864800    0.40010800
 H                 -2.59557600   -3.03603400    1.55949800
 C                 -4.94172600   -3.51749900   -1.48692200
 H                 -4.73919200   -1.40474300   -1.80013500
 C                 -4.58965300   -4.61275700   -0.69620000
 H                 -3.47439200   -5.28775100    1.01843500
 H                 -5.59952900   -3.65025600   -2.33970500
 H                 -4.97342500   -5.59940300   -0.93523400
 H                 -0.32732600    0.63670200   -2.25174500
 H                  3.91548900   -0.26091700   -2.05735100
 
67
2TS4A-c   SCF Done:  E(RM06) =  -2170.1371126
 C                 -0.06670800    4.12727300   -3.10472700
 C                 -0.09604400    2.74073700   -3.01839800
 C                  0.42320400    2.06213300   -1.90550500
 C                  0.97369200    2.81064800   -0.84849600
 C                  0.97730600    4.21226800   -0.94323400
 C                  0.47959100    4.87090100   -2.05971900
 H                 -0.47243400    4.62319300   -3.98087300
 H                 -0.53240400    2.16258600   -3.82679700
 H                  1.38702900    4.78213800   -0.11856900
 H                  0.51224200    5.95431600   -2.11040000
 C                  1.52471700    2.25754800    0.44290800
 O                  1.46844600    3.00651100    1.43337200
 N                  2.08857700    1.01217000    0.47434900
 C                  2.69083100    0.54732500    1.66299500
 C                  2.94882000   -0.85577100    1.68504800
 C                  3.10031200    1.27366200    2.77950100
 C                  3.55180300   -1.50228900    2.79745900
 C                  3.71747800    0.63608600    3.87915500
 H                  2.95033900    2.33883900    2.81802500
 C                  2.77407700   -2.86829900    0.51911500
 C                  3.73286200   -2.90346300    2.71733900
 C                  3.93617400   -0.71995200    3.91280900
 H                  4.01661900    1.25146200    4.72183900
 C                  3.34031900   -3.58258600    1.58795400
 H                  2.47453400   -3.36527900   -0.39386500
 H                  4.18445400   -3.42853200    3.55291100
 H                  4.39765500   -1.19907800    4.76953400
 H                  3.46660800   -4.65469300    1.49865900
 N                  2.58753500   -1.55631600    0.57036500
 Co                 1.86867900   -0.42241000   -0.82025700
 O                  2.00777000   -1.89803200   -2.12287600
 O                  2.26270600   -0.29618900   -3.62923500
 C                  0.05580200   -0.20630900   -0.75457300
 C                  0.39548600    0.57354900   -1.93000000
 H                 -0.13813400    0.18920300   -2.80373900
 C                 -0.96009200   -0.59206900   -0.00208700
 H                 -0.80651700   -1.24175300    0.85732800
 H                  1.56435200    0.20913300   -2.68348400
 C                  2.31990000   -1.52921100   -3.29514300
 C                  2.77985500   -2.53707900   -4.29970600
 H                  2.43369100   -3.53529300   -4.03431200
 H                  2.43688000   -2.26355000   -5.29784300
 H                  3.87487800   -2.54055800   -4.30902000
 P                 -2.67941700   -0.12697000   -0.33900000
 O                 -2.87902700    0.53908500   -1.68760500
 C                 -3.61806400   -1.68821900   -0.20742000
 C                 -3.69266200   -2.39880600    0.99820700
 C                 -4.24640400   -2.19376500   -1.35033100
 C                 -4.38989300   -3.60266600    1.05529300
 H                 -3.21411200   -2.01376800    1.89308000
 C                 -4.94581800   -3.39850200   -1.28746800
 H                 -4.19124600   -1.64513500   -2.28446800
 C                 -5.01770400   -4.10279800   -0.08687700
 H                 -4.44667700   -4.14866500    1.99137200
 H                 -5.43449400   -3.78461400   -2.17615200
 H                 -5.56280800   -5.04002300   -0.03883500
 C                 -3.21908100    0.91889800    1.05782600
 C                 -2.29990500    1.70361600    1.76557100
 C                 -4.58550600    1.01732700    1.35890500
 C                 -2.74182700    2.57052300    2.76362700
 H                 -1.23990000    1.64323200    1.54473500
 C                 -5.02190300    1.88578800    2.35572200
 H                 -5.31030300    0.41690600    0.81875100
 C                 -4.10068700    2.66227700    3.05970300
 H                 -2.02164800    3.17340000    3.30709600
 H                 -6.08058600    1.95458000    2.58401500
 H                 -4.44261100    3.33694900    3.83799800
 
67
2IN8A-c   SCF Done:  E(RM06) =  -2170.1610664
 C                  0.12575800   -2.90677500    4.29585400
 C                  0.09588300   -1.62022500    3.77116700
 C                  0.44122200   -1.36164500    2.43272900
 C                  0.84713400   -2.44259600    1.62184100
 C                  0.83879700   -3.73910300    2.15700600
 C                  0.49239400   -3.97862100    3.48178100
 H                 -0.14621400   -3.07356400    5.33365900
 H                 -0.21738200   -0.79098800    4.39826500
 H                  1.13144400   -4.56294400    1.51695900
 H                  0.51383700   -4.98963400    3.87525200
 C                  1.32376400   -2.32894500    0.19695300
 O                  1.15840700   -3.32055500   -0.53807100
 N                  1.97321000   -1.19031800   -0.18593800
 C                  2.67345600   -1.14710200   -1.40460000
 C                  3.15736400    0.14950400   -1.76875800
 C                  3.00624100   -2.20033700   -2.25642400
 C                  3.92050200    0.36636300   -2.94906300
 C                  3.77699900   -1.98541900   -3.42001600
 H                  2.67646400   -3.20047300   -2.03069400
 C                  3.25152200    2.40605700   -1.20913500
 C                  4.33272700    1.69216800   -3.22561300
 C                  4.22649800   -0.73776500   -3.78086000
 H                  4.00831200   -2.84337100   -4.04384700
 C                  3.99627000    2.70741100   -2.36231400
 H                  2.97629800    3.18324700   -0.50724200
 H                  4.91201500    1.89178100   -4.12160300
 H                  4.80556700   -0.58268700   -4.68503600
 H                  4.29465000    3.73224300   -2.54867300
 N                  2.84844500    1.17600900   -0.92067000
 Co                 1.77716300    0.56359000    0.62927400
 O                  1.81836700    2.40148100    1.42024900
 O                  3.06374200    1.88803500    3.21779500
 C                 -0.08144100    0.39082000    0.66021700
 C                  0.36395100    0.02179500    1.94275700
 H                  0.23377600    0.76878000    2.72469100
 C                 -1.08216800    0.53169100   -0.19524500
 H                 -0.91287500    0.85917500   -1.21971000
 H                  3.02482800    0.98361100    2.85665000
 C                  2.38973200    2.73867500    2.45869100
 C                  2.38859800    4.13635000    2.97403600
 H                  1.79016800    4.77663700    2.33007200
 H                  1.98940100    4.14891400    3.99119500
 H                  3.41548600    4.50813200    3.02082700
 P                 -2.80457900    0.22799400    0.26711600
 O                 -3.00153900   -0.03113000    1.74993200
 C                 -3.72254500    1.70732800   -0.29081500
 C                 -3.76249200    2.07344700   -1.64307900
 C                 -4.36558800    2.50557200    0.66078200
 C                 -4.43729700    3.22664100   -2.03473400
 H                 -3.27406100    1.45925600   -2.39294000
 C                 -5.04307600    3.65829200    0.26385400
 H                 -4.33913900    2.22424700    1.70799600
 C                 -5.07861000    4.01982800   -1.08166500
 H                 -4.46569700    3.50453700   -3.08338900
 H                 -5.54338100    4.27139000    1.00654800
 H                 -5.60652600    4.91682500   -1.38927700
 C                 -3.39521000   -1.15145000   -0.77759200
 C                 -2.50694000   -2.12704500   -1.24729100
 C                 -4.76794800   -1.29269000   -1.02874300
 C                 -2.98483300   -3.22428800   -1.96217500
 H                 -1.44279800   -2.03708800   -1.05932800
 C                 -5.24094600   -2.39113400   -1.74176600
 H                 -5.46965600   -0.54643100   -0.67067400
 C                 -4.34984000   -3.35740500   -2.21038000
 H                 -2.28775800   -3.97370500   -2.32277900
 H                 -6.30436300   -2.49162500   -1.93356100
 H                 -4.71977800   -4.21197600   -2.76789400
 
67
2TS5A-c   SCF Done:  E(RM06) =  -2170.1393361
 C                  0.32896800    4.74281200   -1.48592800
 C                  0.21429600    3.44921600   -1.98191500
 C                  0.49611800    2.33302900   -1.17733800
 C                  0.93247500    2.56341100    0.14602600
 C                  0.99889800    3.86812200    0.65187200
 C                  0.71093300    4.95852800   -0.16004200
 H                  0.10301900    5.58667900   -2.13039200
 H                 -0.12448500    3.28928200   -3.00065400
 H                  1.31077500    4.01858800    1.67984400
 H                  0.78868800    5.96634200    0.23352700
 C                  1.34886000    1.46630900    1.06559000
 O                  1.04850400    1.47655200    2.24935600
 N                  2.19999100    0.47676100    0.49877500
 C                  2.77034700   -0.49294700    1.40257900
 C                  2.78992000   -1.83649300    0.95342000
 C                  3.35655300   -0.18295000    2.61227500
 C                  3.37240200   -2.86105700    1.74885100
 C                  3.93678100   -1.19777400    3.40662300
 H                  3.37749300    0.84013900    2.96255000
 C                  2.24625500   -3.33683900   -0.73011700
 C                  3.35037200   -4.17905500    1.22893300
 C                  3.94238500   -2.51067800    2.99706700
 H                  4.38430700   -0.92325400    4.35584500
 C                  2.78893200   -4.41521900   -0.00257800
 H                  1.80676400   -3.49410600   -1.70981100
 H                  3.78255300   -4.98790900    1.80914500
 H                  4.38619000   -3.28536600    3.61354400
 H                  2.75906800   -5.41058000   -0.42918500
 N                  2.24184400   -2.09707600   -0.27226400
 Co                 1.57797600   -0.41716000   -1.15453800
 O                  3.35667100   -0.09687900   -2.21501100
 O                  4.11570600    1.45354300   -0.80196300
 C                 -0.24737300   -0.06878400   -0.87452200
 C                  0.27380700    0.97425500   -1.69301200
 H                  0.06970200    0.91345600   -2.76295300
 C                 -1.33605600   -0.55760400   -0.29629100
 H                 -1.29621400   -1.45726300    0.31679500
 H                  3.13895000    1.03115500   -0.12654500
 C                  4.19013900    0.78467700   -1.89660900
 C                  5.35069200    1.09807000   -2.80160300
 H                  5.38268500    2.17187600   -3.00144600
 H                  6.28448900    0.83307300   -2.29753400
 H                  5.27880800    0.54970900   -3.73990200
 P                 -2.98844000    0.14960300   -0.53586900
 O                 -3.04761000    1.22009100   -1.61154800
 C                 -4.04629800   -1.28467300   -0.94597200
 C                 -4.25644900   -2.32265200   -0.02804400
 C                 -4.62078500   -1.36092900   -2.21914800
 C                 -5.03256000   -3.42266700   -0.38377000
 H                 -3.82327800   -2.27319100    0.96585500
 C                 -5.39938000   -2.46336100   -2.57034400
 H                 -4.46229400   -0.55897200   -2.93209300
 C                 -5.60478800   -3.49418700   -1.65501500
 H                 -5.19367400   -4.22247600    0.33177400
 H                 -5.84478000   -2.51487400   -3.55859800
 H                 -6.21083800   -4.35179900   -1.92918000
 C                 -3.56470100    0.75346300    1.08963100
 C                 -2.65194000    1.14963200    2.07474700
 C                 -4.93907500    0.92102900    1.31609200
 C                 -3.10807700    1.70049700    3.27158300
 H                 -1.58579100    1.03181900    1.91574500
 C                 -5.38950600    1.47334100    2.51188000
 H                 -5.65914700    0.62070400    0.56172400
 C                 -4.47465200    1.86276400    3.49128500
 H                 -2.39311300    2.00399200    4.02934800
 H                 -6.45428200    1.59854300    2.68026600
 H                 -4.82829800    2.29175800    4.42339300
 
67
2IN9A-c   SCF Done:  E(RM06) =  -2170.1411355
 C                  0.10835400    4.69796000   -1.48591600
 C                  0.05175500    3.39628300   -1.97097400
 C                  0.40195900    2.30381700   -1.16161200
 C                  0.84720900    2.57573300    0.15175400
 C                  0.85416800    3.88435100    0.65097700
 C                  0.49630600    4.94820800   -0.16721600
 H                 -0.16938000    5.52332500   -2.13390200
 H                 -0.29571100    3.21090200   -2.98219300
 H                  1.17824200    4.05914700    1.67141900
 H                  0.52667400    5.96299100    0.21424300
 C                  1.34924900    1.50752600    1.04733900
 O                  1.07383300    1.41684400    2.22340400
 N                  2.29215600    0.59466000    0.42143700
 C                  3.01247500   -0.29766600    1.31906400
 C                  2.95989100   -1.67639100    1.01707400
 C                  3.74706200    0.14489000    2.39345300
 C                  3.64009400   -2.61368300    1.84129600
 C                  4.43131900   -0.78270500    3.21191500
 H                  3.80266200    1.20309700    2.61879900
 C                  2.19173600   -3.34203000   -0.39607200
 C                  3.54272600   -3.98173500    1.48472300
 C                  4.37593900   -2.13215800    2.95195500
 H                  5.00278900   -0.41416600    4.05654000
 C                  2.81900100   -4.34290000    0.37446100
 H                  1.62716900   -3.60143300   -1.28572100
 H                  4.04455000   -4.72845900    2.09136400
 H                  4.89798200   -2.84094500    3.58615200
 H                  2.72638200   -5.37910300    0.07230800
 N                  2.25630700   -2.05827000   -0.09099300
 Co                 1.54938400   -0.44289500   -1.10098500
 O                  3.24218900   -0.28801300   -2.22739600
 O                  4.08238800    1.59918300   -1.36732800
 C                 -0.27438800   -0.09691700   -0.77062400
 C                  0.21307500    0.92535500   -1.64097100
 H                 -0.02580100    0.83474700   -2.70117400
 C                 -1.36093900   -0.56784500   -0.17339100
 H                 -1.31876500   -1.44623700    0.46964500
 H                  2.97281200    1.13697500   -0.18273600
 C                  4.07788100    0.67579100   -2.22098200
 C                  5.14936800    0.66670300   -3.29181900
 H                  5.46371700    1.68380700   -3.53046300
 H                  6.02335200    0.12646000   -2.91274500
 H                  4.80504600    0.16036600   -4.19454100
 P                 -3.01015600    0.14822800   -0.41506500
 O                 -3.03254900    1.31319700   -1.38831700
 C                 -4.04934700   -1.23716400   -1.00177500
 C                 -4.25226500   -2.38521300   -0.22344500
 C                 -4.61861100   -1.15699000   -2.27707800
 C                 -5.01533700   -3.43874300   -0.72012700
 H                 -3.82320400   -2.45812300    0.77086700
 C                 -5.38376200   -2.21370500   -2.76971200
 H                 -4.46633000   -0.26905100   -2.88093600
 C                 -5.58166100   -3.35399200   -1.99329000
 H                 -5.17100400   -4.32469700   -0.11303900
 H                 -5.82539100   -2.14372200   -3.75854700
 H                 -6.17769500   -4.17582800   -2.37700700
 C                 -3.63222600    0.59302500    1.24397800
 C                 -2.74246300    1.01150100    2.24209000
 C                 -5.01125400    0.61720600    1.49665400
 C                 -3.22599800    1.43872900    3.47746900
 H                 -1.67288300    1.00588900    2.06113600
 C                 -5.48970800    1.04672400    2.73197400
 H                 -5.71394100    0.29905600    0.73360800
 C                 -4.59794300    1.45594200    3.72382600
 H                 -2.52953200    1.75816200    4.24585900
 H                 -6.55829000    1.05986300    2.92078000
 H                 -4.97257600    1.78786000    4.68686100
 
81
2IN10A-c   SCF Done:  E(RM06) =  -2627.0577227
 C                  1.20775800   -4.30846100   -3.15410600
 C                  0.17652200   -4.02941200   -2.26536200
 C                  0.02220600   -2.76600500   -1.67057600
 C                  1.00260500   -1.78346100   -1.96519400
 C                  2.05328500   -2.08480500   -2.84290200
 C                  2.15072100   -3.32922000   -3.45301500
 H                  1.27632400   -5.29281500   -3.60488100
 H                 -0.54066100   -4.80676100   -2.02417900
 H                  2.79339000   -1.33019600   -3.07949700
 H                  2.96111200   -3.53146800   -4.14434300
 C                  0.91608800   -0.40578300   -1.42755500
 O                 -0.11225300    0.22412600   -1.35172600
 N                  2.15543900    0.21553300   -0.98364300
 C                  2.24425700    1.64092800   -1.26795500
 C                  2.34276200    2.50062000   -0.15866300
 C                  2.22401600    2.15431600   -2.54170600
 C                  2.41641400    3.90647800   -0.34508500
 C                  2.29996800    3.55213700   -2.73804900
 H                  2.14355100    1.49109300   -3.39595900
 C                  2.49949000    2.71177900    2.15151400
 C                  2.52024600    4.71067700    0.81564900
 C                  2.38891400    4.41229300   -1.66832200
 H                  2.28370400    3.94076700   -3.74979300
 C                  2.56069600    4.11516000    2.05326000
 H                  2.55117500    2.21668600    3.11273800
 H                  2.57467300    5.78931500    0.71429600
 H                  2.44228000    5.48453400   -1.82263400
 H                  2.64735900    4.69908100    2.96101400
 N                  2.38565100    1.93890500    1.08586700
 Co                 2.40696600   -0.02451000    1.03525800
 O                  4.31389800    0.11532000    0.93144600
 O                  4.69855200   -0.83981900   -1.06701700
 C                 -1.81055700   -1.64916400   -0.26972000
 C                 -1.10854700   -2.65697600   -0.72717400
 H                 -1.45250700   -3.62700400   -0.36468900
 C                 -2.63938200   -0.77076300    0.21939100
 H                 -2.43643000   -0.24769600    1.15244700
 H                  3.01684100   -0.29196200   -1.26816300
 C                  5.08637800   -0.37728600    0.01794100
 C                  6.55293500   -0.36846300    0.38271200
 H                  7.16763000   -0.54342400   -0.49994700
 H                  6.83221400    0.57506500    0.85483600
 H                  6.73448900   -1.16744500    1.10820200
 P                 -4.19449700   -0.39309300   -0.64305200
 O                 -4.34432700   -1.16880100   -1.93584900
 C                 -5.51125100   -0.80185200    0.55321100
 C                 -5.64276100   -0.10690400    1.76296400
 C                 -6.38005000   -1.85932700    0.26292100
 C                 -6.63557000   -0.46813400    2.66975300
 H                 -4.97814100    0.71845500    1.99705700
 C                 -7.37398300   -2.21586300    1.17353000
 H                 -6.28244300   -2.39890900   -0.67278600
 C                 -7.50208400   -1.52221000    2.37566100
 H                 -6.73503800    0.07447700    3.60421200
 H                 -8.04743700   -3.03462000    0.94182800
 H                 -8.27673200   -1.80025600    3.08304400
 C                 -4.23261300    1.41560800   -0.86849600
 C                 -3.04462900    2.14667000   -0.99783200
 C                 -5.46533400    2.06776600   -1.01851700
 C                 -3.09182200    3.51386200   -1.26569900
 H                 -2.08330400    1.65623000   -0.89537000
 C                 -5.50583900    3.43299300   -1.28834800
 H                 -6.39410400    1.51471500   -0.92380100
 C                 -4.31966200    4.15752900   -1.41033900
 H                 -2.16731500    4.07375000   -1.36217700
 H                 -6.46315800    3.93121500   -1.40169100
 H                 -4.35340300    5.22211900   -1.61862800
 O                  0.53836100   -0.09689400    1.69791200
 O                  2.26075100   -0.17380800    2.98556100
 O                  3.96886800   -2.55672800    2.21060700
 C                  0.98733600   -0.20966000    2.88472500
 C                  0.10129300   -0.34260000    4.07089400
 H                  0.64655200   -0.78072200    4.90652500
 H                 -0.24683400    0.65348900    4.36287900
 H                 -0.77172600   -0.94860700    3.82552200
 C                  3.08008100   -2.79696300    1.39417600
 O                  2.31705600   -1.91255400    0.81551800
 C                  2.77611300   -4.21734800    0.95366700
 H                  2.99863200   -4.32889800   -0.11073500
 H                  3.38062200   -4.92348400    1.52290700
 H                  1.71717100   -4.44528300    1.09424900

59
3ch   SCF Done:  E(RM06) =  -1795.8038487
 C                 -2.66609600   -4.91474700   -1.71971300
 C                 -1.93464700   -3.84102800   -2.21412400
 C                 -1.68540500   -2.70317600   -1.43017700
 C                 -2.23304200   -2.65238800   -0.13029300
 C                 -2.93960800   -3.75181500    0.36866300
 C                 -3.16204800   -4.87756000   -0.41749600
 H                 -2.84031900   -5.78251200   -2.34736700
 H                 -1.52520700   -3.88488500   -3.21819100
 H                 -3.33431500   -3.70684700    1.37822200
 H                 -3.72609000   -5.71407000   -0.01900300
 C                 -2.13259900   -1.46808900    0.79502800
 O                 -1.68090700   -1.59073400    1.93438800
 N                 -2.65159600   -0.31048700    0.30223400
 C                 -2.72948000    0.95355400    0.90200300
 C                 -3.26204500    1.99261500    0.06502400
 C                 -2.35125700    1.25231600    2.19796600
 C                 -3.38367900    3.31437800    0.58288400
 C                 -2.47943800    2.57047100    2.69253400
 H                 -1.96061700    0.47657700    2.83837200
 C                 -4.11712000    2.61617300   -1.97818100
 C                 -3.91151300    4.30131600   -0.28638600
 C                 -2.98058100    3.58568600    1.91524900
 H                 -2.17218000    2.76965900    3.71395000
 C                 -4.27739000    3.95620700   -1.56394800
 H                 -4.40194600    2.32249000   -2.98526200
 H                 -4.01937800    5.32088200    0.07068600
 H                 -3.07525100    4.59460100    2.30357500
 H                 -4.68381900    4.68712700   -2.25375400
 N                 -3.63067700    1.66617000   -1.20372700
 C                  0.00386300   -0.87491200   -1.35687700
 C                 -0.81374300   -1.65996500   -2.01168100
 H                 -0.81316700   -1.58861200   -3.09889400
 C                  0.86063200   -0.12198500   -0.72784500
 H                  0.59221100    0.86745000   -0.35964300
 H                 -3.01084600   -0.31807800   -0.64702000
 P                  2.58690500   -0.65593000   -0.48625100
 O                  2.87999000   -1.99972400   -1.12069800
 C                  3.58414400    0.68900200   -1.21019300
 C                  3.51623700    1.99632500   -0.70908000
 C                  4.40215300    0.40884300   -2.30988100
 C                  4.26241000    3.00964700   -1.30426800
 H                  2.88956500    2.22557600    0.14686900
 C                  5.14994800    1.42714700   -2.90010400
 H                  4.45734900   -0.60071200   -2.70182200
 C                  5.08032500    2.72579000   -2.39920300
 H                  4.20775900    4.02004100   -0.91242200
 H                  5.78597900    1.20366700   -3.75044300
 H                  5.66232400    3.51734800   -2.86016000
 C                  2.87584900   -0.62444300    1.31310100
 C                  1.84608800   -0.96172500    2.20143600
 C                  4.16228300   -0.37084200    1.81036000
 C                  2.10049700   -1.03442700    3.56969200
 H                  0.84622100   -1.16917200    1.83582500
 C                  4.41039300   -0.44681600    3.17845000
 H                  4.97104300   -0.11277300    1.13505300
 C                  3.37998500   -0.77611200    4.05928000
 H                  1.29663500   -1.29262700    4.25126500
 H                  5.40797100   -0.24752200    3.55607100
 H                  3.57505900   -0.83141500    5.12544400 
 
15
Co(OAc)2   SCF Done:  E(RM06) =  -602.7794141
 Co                -0.00000300    0.00599900   -0.00320100
 O                  1.65579800    1.08271500   -0.00739100
 O                  1.64760900   -1.08189500   -0.00762600
 O                 -1.65729800    1.08387100   -0.00728800
 O                 -1.64608000   -1.08071800   -0.00755200
 C                 -2.32951200   -0.00185900   -0.00900700
 C                 -3.81921300   -0.01025700    0.01570200
 H                 -4.15477600    0.03470400    1.05688900
 H                 -4.21418200    0.86227400   -0.50566600
 H                 -4.20351300   -0.92843800   -0.42894700
 C                  2.32952300   -0.00194100   -0.00911800
 C                  3.81924300   -0.00799300    0.01577400
 H                  4.15412300   -0.01959000    1.05808100
 H                  4.20517800   -0.90140000   -0.47590300
 H                  4.21276600    0.89098500   -0.45927700
 
17
HOPiv   SCF Done:  E(RM06) =  -346.9245533
 C                  0.56898100   -0.01356900   -0.00013400
 C                 -0.94343200    0.18657500   -0.00064900
 O                 -1.62093800   -0.97784100   -0.00025100
 O                 -1.51689600    1.25668800   -0.00072400
 C                  0.96289100   -0.80263700    1.26595100
 H                  0.50576100   -1.79379900    1.28287300
 H                  2.04855300   -0.92986500    1.29426600
 H                  0.66302600   -0.27290700    2.17497100
 C                  0.96416300   -0.81034300   -1.26094700
 H                  0.66295000   -0.28736900   -2.17342500
 H                  2.05007200   -0.93553900   -1.28860000
 H                  0.50919300   -1.80258200   -1.27103900
 C                  1.26293600    1.35393300   -0.00375600
 H                  2.34745400    1.21629500   -0.00317800
 H                  0.99824000    1.93746600   -0.88911700
 H                  0.99795400    1.94231000    0.87825600
 H                 -2.57376300   -0.78854500    0.00000000
  
7
OAc-   SCF Done:  E(RM06) =  -228.5865457
 O                 -0.76036500    1.12345100    0.00235100
 C                 -0.18698400   -0.00000900   -0.01171900
 C                  1.34869500   -0.00041400   -0.00418500
 H                  1.70066800    0.00349900    1.03405800
 H                  1.75070600   -0.89549200   -0.48487100
 H                  1.75096700    0.89104200   -0.49138000
 O                 -0.76121100   -1.12301500    0.00235100
 
16
OPiv-   SCF Done:  E(RM06) =  -346.4626693
 C                 -0.52143500    0.00756000   -0.00000100
 C                  1.04073400    0.03029000   -0.00002700
 O                  1.62022300   -1.09189500   -0.00001000
 O                  1.62542300    1.14665200   -0.00001500
 C                 -0.99623900   -0.74627300   -1.25648900
 H                 -0.59315300   -1.76172100   -1.28141000
 H                 -2.08953200   -0.81450200   -1.28371100
 H                 -0.67338700   -0.23821300   -2.17190800
 C                 -0.99614900   -0.74667000    1.25628200
 H                 -0.67323800   -0.23889700    2.17184000
 H                 -2.08943900   -0.81491700    1.28355500
 H                 -0.59305300   -1.76212300    1.28085300
 C                 -1.10633700    1.42485900    0.00024500
 H                 -2.20187600    1.39460800    0.00027600
 H                 -0.78743900    1.98941600    0.88096400
 H                 -0.78749500    1.98969600   -0.88031500

30
IN1-SET   SCF Done:  E(RM06) =  -800.8392691
 C                 -3.95688900    1.88158900    0.00033100
 C                 -2.74184700    1.20060200    0.00024200
 C                 -2.70332400   -0.20111400   -0.00003800
 C                 -3.91799800   -0.89970300   -0.00022200
 C                 -5.13556800   -0.22128600   -0.00015900
 C                 -5.16016300    1.17337100    0.00012300
 H                 -3.96581300    2.96769900    0.00058400
 H                 -1.80588700    1.74530900    0.00035800
 H                 -3.89618200   -1.98378500   -0.00040600
 H                 -6.06605500   -0.78138400   -0.00037500
 H                 -6.10729500    1.70439100    0.00018900
 C                 -1.39801100   -0.97861800   -0.00015000
 O                 -1.48665800   -2.24071300   -0.00071300
 N                 -0.31223300   -0.20904000    0.00034700
 C                  0.97395700   -0.69945300    0.00026900
 C                  2.05062400    0.28717600    0.00005100
 C                  1.36501100   -2.04760200    0.00036200
 C                  3.41819400   -0.14344500    0.00000700
 C                  2.71620000   -2.44480800    0.00028800
 H                  0.59432600   -2.80239500    0.00046600
 C                  2.70660000    2.50526600   -0.00024800
 C                  4.42692600    0.85275500   -0.00013300
 C                  3.73727000   -1.52469000    0.00012200
 H                  2.94495300   -3.50747200    0.00035300
 C                  4.07907100    2.17968300   -0.00025500
 H                  2.40177700    3.55031500   -0.00037700
 H                  5.46956600    0.54730500   -0.00014100
 H                  4.77869700   -1.83231900    0.00007900
 H                  4.82625400    2.96620100   -0.00032700
 N                  1.73488900    1.61382500   -0.00009600
 
30
IN2-SET   SCF Done:  E(RM06) =  -800.6635047
 C                 -3.89913700    1.89397400    0.00004500
 C                 -2.69664000    1.19177700    0.00001600
 C                 -2.69639600   -0.21116200   -0.00000100
 C                 -3.92280300   -0.89394400    0.00001300
 C                 -5.12135100   -0.19094400    0.00004200
 C                 -5.11228000    1.20614600    0.00005800
 H                 -3.88909200    2.97919100    0.00005600
 H                 -1.75312900    1.72129800    0.00000500
 H                 -3.92339500   -1.97800600    0.00000100
 H                 -6.06395600   -0.72864700    0.00005200
 H                 -6.04861800    1.75514500    0.00007900
 C                 -1.43085000   -1.01008100   -0.00003700
 O                 -1.48189900   -2.24275700   -0.00004500
 N                 -0.28435900   -0.22534300   -0.00004400
 C                  0.95726400   -0.70002600   -0.00001600
 C                  2.04252000    0.30454200   -0.00002300
 C                  1.34931300   -2.07853000    0.00003100
 C                  3.39748100   -0.13127200    0.00000700
 C                  2.68303300   -2.46312100    0.00006100
 H                  0.57622400   -2.82991500    0.00003800
 C                  2.69936100    2.50728500   -0.00006800
 C                  4.41448700    0.84941800   -0.00000200
 C                  3.70089700   -1.51957400    0.00004800
 H                  2.92947300   -3.51945800    0.00009300
 C                  4.06518400    2.18017500   -0.00004000
 H                  2.39308900    3.55016800   -0.00009700
 H                  5.45441300    0.53925700    0.00002100
 H                  4.74051700   -1.83020000    0.00007200
 H                  4.81282900    2.96503500   -0.00004800
 N                  1.71955000    1.61251600   -0.00005900
 
45
IN3-SET   SCF Done:  E(RM06) =  -1403.3228346
 C                 -3.40170900    0.93234100   -2.40161400
 C                 -4.72856900    1.01161400   -1.97969100
 C                 -5.03360900    1.06954200   -0.61692400
 C                 -4.01362000    1.05024700    0.32337900
 C                 -2.67508700    0.96504400   -0.09583300
 C                 -2.37393700    0.90587800   -1.46497300
 H                 -3.16785100    0.89075200   -3.45980800
 H                 -5.52825300    1.02859100   -2.71302600
 H                 -6.06689300    1.12988200   -0.29303500
 H                 -4.23848200    1.09617700    1.38258700
 H                 -1.34608300    0.84506200   -1.79934000
 C                 -1.62258300    0.96368600    0.93181100
 N                 -0.27220900    0.70488000    0.47814600
 O                 -1.80074900    1.12555200    2.12021200
 C                  0.64360500    1.65871000    0.34762000
 C                  1.95558300    1.18081600   -0.02075000
 C                  0.45401800    3.05517500    0.51426300
 C                  3.03235200    2.06619300   -0.20061100
 C                  1.52466100    3.92278600    0.32857700
 H                 -0.52023500    3.43905100    0.79050900
 C                  3.26988100   -0.67782100   -0.47586200
 C                  4.28286400    1.50374400   -0.53892700
 C                  2.79059000    3.45947000   -0.02004100
 H                  1.36684800    4.98659400    0.46140400
 C                  4.39519500    0.13509900   -0.67044300
 H                  3.32470400   -1.75476400   -0.56708300
 H                  5.14141300    2.14934400   -0.68616800
 H                  3.60994800    4.15598900   -0.15537200
 H                  5.33964500   -0.33107600   -0.92090200
 N                  2.08439100   -0.15798500   -0.16632100
 Co                 0.42490600   -1.10147500    0.21925200
 O                  0.63578400   -1.33919300    2.13594500
 O                 -1.12968400   -1.93707200    1.06632400
 C                 -0.52654000   -1.87130000    2.19083100
 O                  0.06121300   -1.40445500   -1.68138800
 O                  1.06253300   -2.82586100   -0.41888700
 C                  0.60124700   -2.55780800   -1.58153000
 C                  0.72044000   -3.49170400   -2.72690500
 H                  1.62769200   -3.24146100   -3.28676500
 H                  0.80349100   -4.51892200   -2.37230000
 H                 -0.13359300   -3.38307700   -3.39587200
 C                 -1.14239500   -2.32675800    3.45940400
 H                 -1.80590900   -3.17218700    3.27551100
 H                 -0.37355200   -2.58910100    4.18601400
 H                 -1.73772000   -1.50076500    3.86272700
 
45
TS2-SET   SCF Done:  E(RM06) =  -1403.2765858
 C                  0.80097900   -2.10840000    0.31312500
 N                 -0.28365800   -1.21661400    0.11222900
 O                  0.67322200   -3.12377600    0.97570800
 Co                -0.20185300    0.76089500    0.24856800
 C                 -0.07874200    4.79144700   -0.69685800
 H                 -1.11396500    5.11906900   -0.83892000
 H                  0.25728300    5.15902400    0.27369100
 H                  0.52663500    5.22727900   -1.49199700
 C                 -0.03161700    3.28173300   -0.76285300
 O                 -0.27760700    2.66892400    0.35331200
 O                  0.19523400    2.68703300   -1.82711000
 O                  1.76227600    0.78994600    0.30535100
 C                  2.58647700    0.99387000    1.33719100
 C                 -1.54186100   -1.69578600   -0.00721700
 C                 -2.57082600   -0.68492700   -0.00370000
 C                 -1.94041200   -3.04649400   -0.17016800
 C                 -3.93437400   -1.02587400   -0.11091200
 C                 -3.28934000   -3.37228100   -0.28490700
 H                 -1.19826100   -3.83029800   -0.20917200
 C                 -3.05768700    1.57730900    0.15310300
 C                 -4.87594200    0.02540400   -0.07562400
 C                 -4.27968100   -2.39885100   -0.24847300
 H                 -3.56734500   -4.41253500   -0.40748300
 C                 -4.43220100    1.32400400    0.05762200
 H                 -2.67252500    2.58196600    0.26341500
 H                 -5.93406900   -0.19923100   -0.15203800
 H                 -5.32529800   -2.67221200   -0.33438200
 H                 -5.12495900    2.15551600    0.08984200
 N                 -2.15485100    0.59870500    0.11928600
 O                  3.76135900    0.69067300    1.29853300
 C                  1.93290700    1.64371100    2.53628600
 H                  1.59933600    2.65055400    2.27958300
 H                  1.05620600    1.07155000    2.84891700
 H                  2.65459600    1.69258600    3.35046400
 C                  2.10811500   -1.72970500   -0.28466100
 C                  2.27418600   -0.54158200   -1.08127400
 C                  3.20516100   -2.53043800   -0.03913200
 C                  3.57197900   -0.22160900   -1.60131600
 H                  1.42715900   -0.15014300   -1.63016000
 C                  4.46519400   -2.20772900   -0.57828800
 H                  3.09172900   -3.41952400    0.56877500
 C                  4.64160700   -1.05416300   -1.35759100
 H                  3.67679200    0.66702300   -2.21172800
 H                  5.30928700   -2.85643700   -0.37493800
 H                  5.61759700   -0.82321200   -1.76829800
 
45
IN4-SET   SCF Done:  E(RM06) =  -1403.3031921
 C                  0.58010300   -2.12986600   -0.12588300
 N                 -0.38625100   -1.19567200    0.03592600
 O                  0.42948100   -3.36016700   -0.06709500
 Co                -0.18363700    0.76289500    0.20308700
 C                  0.83453700    4.55176700   -0.97666800
 H                 -0.01523400    4.99955700   -1.50227800
 H                  0.92919300    5.04280800   -0.00752100
 H                  1.72895300    4.72776000   -1.57556200
 C                  0.58727700    3.07073200   -0.82355400
 O                 -0.00546400    2.68903300    0.25878900
 O                  0.91821600    2.26616200   -1.71770200
 O                  1.79999600    0.53060800    0.63579600
 C                  2.32799700    0.36257100    1.92592900
 C                 -1.74289800   -1.55962200    0.06425700
 C                 -2.64250800   -0.45103000   -0.03448700
 C                 -2.30317700   -2.83227600    0.13832500
 C                 -4.04771900   -0.63115200   -0.10224600
 C                 -3.70339800   -3.00947100    0.08337800
 H                 -1.66749900   -3.69553800    0.23969100
 C                 -2.86432500    1.86886600   -0.17978400
 C                 -4.85151400    0.52760100   -0.22437300
 C                 -4.56757600   -1.94846300   -0.04197800
 H                 -4.09458800   -4.01961900    0.14178800
 C                 -4.26214800    1.76941100   -0.26804700
 H                 -2.36140200    2.82700800   -0.19066300
 H                 -5.92981400    0.42227300   -0.28191000
 H                 -5.64061700   -2.09912500   -0.08876700
 H                 -4.85021600    2.67401900   -0.36189800
 N                 -2.08933200    0.79857600   -0.06890400
 O                  3.29636100   -0.32499300    2.07545200
 C                  1.56014200    1.12684500    2.94519800
 H                  1.53747600    2.18481300    2.67551100
 H                  0.52705300    0.76941200    2.97124300
 H                  2.02512000    0.99220600    3.91939900
 C                  1.96600900   -1.64633400   -0.48110000
 C                  2.43107100   -0.23474300   -0.40442100
 C                  2.84397500   -2.56329700   -1.01419700
 C                  3.87545100    0.02459400   -0.54579100
 H                  2.02581400    0.24575800   -1.32755100
 C                  4.16592500   -2.20956400   -1.32649900
 H                  2.51523800   -3.58348600   -1.15944400
 C                  4.69183200   -0.92782100   -1.08204700
 H                  4.22224900    1.02677200   -0.32132500
 H                  4.81716200   -2.97200700   -1.74073500
 H                  5.73534000   -0.71875200   -1.28048400
 
52
IN5-SET   SCF Done:  E(RM06) =  -1631.9003301
 C                 -0.92396400   -1.87177100   -0.91798100
 N                  0.13917800   -1.15362600   -0.42754600
 O                 -0.79571100   -2.77166300   -1.76642500
 Co                 0.12806200    0.74262100    0.09827400
 C                  0.32111900    0.25679800    4.29406400
 H                 -0.59057800   -0.27837800    4.57906700
 H                  1.12628500   -0.06332100    4.95616300
 H                  0.13551200    1.32446800    4.41808500
 C                  0.66273300   -0.09273600    2.85685100
 O                  1.43120400   -1.01213600    2.59012300
 O                  0.03326800    0.65788100    1.99318300
 O                 -1.99561300    0.78485900    0.24966000
 C                 -2.82033800    1.45529900   -0.65470500
 C                  1.45119500   -1.58869300   -0.66440100
 C                  2.45442500   -0.63397000   -0.34853600
 C                  1.88846300   -2.84240600   -1.08466800
 C                  3.84205900   -0.92616900   -0.42478000
 C                  3.26619400   -3.13365100   -1.18192600
 H                  1.17524500   -3.61132000   -1.33122300
 C                  2.88021300    1.51192300    0.48341000
 C                  4.74405200    0.08553200   -0.02057000
 C                  4.23621500   -2.21070800   -0.86837900
 H                  3.55457400   -4.12664000   -1.51156900
 C                  4.26676300    1.29010100    0.43889700
 H                  2.46793300    2.44650500    0.83597700
 H                  5.81095600   -0.10720500   -0.06447100
 H                  5.29126100   -2.45059800   -0.94120200
 H                  4.93262600    2.07704400    0.77042300
 N                  2.02433000    0.58351400    0.08579600
 O                 -3.57472100    0.85739700   -1.37141000
 C                 -2.73115100    2.94713300   -0.56444800
 H                 -3.72337000    3.30455000   -0.27308100
 H                 -1.99800900    3.29157500    0.15697500
 H                 -2.51776600    3.35948700   -1.55303900
 C                 -2.27027700   -1.60337200   -0.35980900
 C                 -2.47137700   -0.58928000    0.71162600
 C                 -3.33514100   -2.37111500   -0.78362700
 C                 -3.85307500   -0.48922900    1.25609800
 H                 -1.76605300   -0.73666700    1.53167400
 C                 -4.61535600   -2.23364300   -0.22939600
 H                 -3.16282000   -3.10879700   -1.55848200
 C                 -4.85466000   -1.29006700    0.80362800
 H                 -4.01442200    0.23480500    2.04767700
 H                 -5.42656200   -2.85501700   -0.59092600
 H                 -5.84727000   -1.21127600    1.23524700
 O                  0.20249900    1.44556400   -1.76098200
 O                  0.32818000    2.75107100   -0.04620500
 C                  0.36822400    2.63282300   -1.31454200
 C                  0.62507600    3.78706500   -2.21721700
 H                  1.70058000    3.83630700   -2.41822600
 H                  0.10920000    3.65199400   -3.16837800
 H                  0.31922300    4.71950200   -1.74290900
 
22
Mn(OAc)3-SET   SCF Done:  E(RM06) =  -789.8467132
 O                 -0.91443900    1.74729700    0.79594200
 C                 -0.25387400    2.47810100   -0.00975600
 C                 -0.43973600    3.97179600    0.01285900
 H                 -1.48686000    4.21474300   -0.18794600
 H                 -0.20212400    4.35783100    1.00787800
 H                  0.19381200    4.46029700   -0.72693200
 O                  2.00419400   -0.12288500    0.87505200
 C                  2.29536300   -1.02277200    0.02976200
 C                  3.68286400   -1.60323800   -0.02957500
 H                  4.19840000   -1.48649700    0.92404000
 H                  3.64627400   -2.65726900   -0.31000700
 H                  4.25644300   -1.07393800   -0.79786400
 O                 -1.88405100   -0.56740500   -0.90341600
 C                 -2.03088200   -1.46578300   -0.01700800
 O                 -1.12525600   -1.62800600    0.85935100
 C                 -3.28174700   -2.30220200    0.01857800
 H                 -3.09093600   -3.26854700    0.48684300
 H                 -4.04042200   -1.78095800    0.61200400
 H                 -3.68215400   -2.44478000   -0.98619100
 O                  1.40928700   -1.41161300   -0.79623300
 O                  0.55139600    1.93110600   -0.82322700
 Mn                 0.00186400   -0.00977000   -0.00443000
 
54
IN6-SET   SCF Done:  E(RM06) =  -1521.7885535
 C                  4.69922900    1.18970300    0.35876500
 C                  3.72201400    0.36725300   -0.21044600
 C                  2.46396200    0.29771300    0.37933000
 C                  2.20399800    1.03991800    1.54336200
 C                  3.18363000    1.86434300    2.11147400
 C                  4.43349100    1.93725900    1.51281900
 H                  5.67979300    1.24882800   -0.10364600
 H                  3.95505800   -0.20004400   -1.10472600
 H                  2.95391700    2.43341000    3.00674900
 H                  5.20558700    2.56962000    1.93745500
 C                  0.86410600    0.90960300    2.13053500
 O                  0.44721000    1.47440900    3.12396800
 N                  0.09078300    0.00906400    1.34082000
 C                 -1.14342000   -0.43880900    1.61381500
 C                 -1.68125200   -1.33866600    0.60986400
 C                 -1.94401500   -0.13980400    2.74913500
 C                 -2.96806100   -1.89484800    0.75197800
 C                 -3.20979800   -0.69899300    2.87245300
 H                 -1.56143200    0.52349000    3.50915600
 C                 -1.33088700   -2.43263600   -1.39882800
 C                 -3.42214500   -2.75918200   -0.26704500
 C                 -3.72862700   -1.55811300    1.90673200
 H                 -3.80552100   -0.45946900    3.74544200
 C                 -2.60015500   -3.02394100   -1.34341900
 H                 -0.65601900   -2.62922800   -2.22350700
 H                 -4.40721100   -3.20641000   -0.19278600
 H                 -4.71980100   -1.98107500    2.02556900
 H                 -2.91460800   -3.68223600   -2.14349000
 N                 -0.88512200   -1.61303300   -0.44926300
 Co                 0.94240300   -0.71328600   -0.20970100
 O                  1.86827400   -1.71747200   -1.64827100
 O                  1.77469300   -2.37891300    0.39685800
 C                  0.84199000    1.79560800   -2.56727800
 C                  2.01167000    2.30582200   -2.82028000
 H                  2.84731400    2.20617600   -2.13150400
 C                 -0.36453000    1.31055600   -2.36622400
 H                  2.19654300    2.85686700   -3.74125000
 C                 -1.48811100    2.02068900   -1.72395700
 C                 -2.76347200    1.43557900   -1.74256100
 C                 -1.33228500    3.26892400   -1.09832500
 C                 -3.85266700    2.07922300   -1.15794300
 H                 -2.90154300    0.47344300   -2.22654100
 C                 -2.41991800    3.90816600   -0.51350700
 H                 -0.35356400    3.73776800   -1.06932800
 C                 -3.68577200    3.31751100   -0.54046300
 H                 -4.83204500    1.61206700   -1.18687700
 H                 -2.28122200    4.87154200   -0.03279900
 H                 -4.53228500    3.81924500   -0.08284500
 C                  2.15912700   -2.62102700   -0.80209300
 C                  2.85921800   -3.88092300   -1.16332700
 H                  2.12048500   -4.68498400   -1.23960700
 H                  3.36420500   -3.77168200   -2.12268200
 H                  3.57289400   -4.15330200   -0.38438300
 H                 -0.58039800    0.31271200   -2.74521300
 
54
TS3-SET   SCF Done:  E(RM06) =  -1521.796937
 C                 -4.87580500   -0.49774100   -0.27603800
 C                 -3.67916800   -0.00634500   -0.79347100
 C                 -2.47000300   -0.37985300   -0.20493800
 C                 -2.47936400   -1.24542500    0.90655600
 C                 -3.68159600   -1.75558800    1.40757500
 C                 -4.87932500   -1.38093300    0.81152900
 H                 -5.81613900   -0.20095800   -0.72966300
 H                 -3.69127200    0.64619500   -1.65889900
 H                 -3.66705900   -2.41933900    2.26577500
 H                 -5.81884400   -1.76598700    1.19252000
 C                 -1.19103800   -1.52928200    1.56141200
 O                 -0.99220700   -2.37010900    2.41994000
 N                 -0.20633900   -0.62780700    1.08126200
 C                  1.00653400   -0.42018800    1.61625400
 C                  1.70143400    0.70961400    1.03764600
 C                  1.64366800   -1.14449400    2.65760400
 C                  2.98347300    1.08353200    1.48552700
 C                  2.91206200   -0.76728400    3.08429500
 H                  1.14165200   -1.98870500    3.10408400
 C                  1.62733700    2.44196400   -0.49550600
 C                  3.58639700    2.20476200    0.87598400
 C                  3.58302900    0.31630500    2.52320300
 H                  3.38848300   -1.33465800    3.87516900
 C                  2.90251500    2.88065400   -0.11391100
 H                  1.06634600    2.95116600   -1.26935400
 H                  4.57395000    2.52344500    1.19083700
 H                  4.57153700    0.58904100    2.87518800
 H                  3.33143800    3.74529300   -0.60464200
 N                  1.04461100    1.38505800    0.06569900
 Co                -0.74688200    0.58783100   -0.27791600
 O                 -1.40523400    2.10678600   -1.33832400
 O                 -1.62045700    2.11816700    0.81682000
 C                 -1.16304300   -1.13747200   -1.71478500
 C                 -1.82951500   -2.21689000   -2.05465900
 H                 -2.71882500   -2.59373600   -1.56980200
 C                  0.01001300   -0.43516800   -1.93680900
 H                 -1.45709800   -2.76425400   -2.92050100
 C                  1.34534500   -1.06217800   -1.85021500
 C                  2.42417200   -0.41160400   -2.47222200
 C                  1.57374500   -2.30155100   -1.23071100
 C                  3.69319800   -0.98209500   -2.47555400
 H                  2.26003000    0.54129700   -2.96524700
 C                  2.84491200   -2.86677000   -1.23154000
 H                  0.75633600   -2.82650800   -0.74876500
 C                  3.90933500   -2.21099800   -1.85226100
 H                  4.51275100   -0.46833100   -2.96759900
 H                  3.00478800   -3.82499500   -0.74774500
 H                  4.89850800   -2.65709600   -1.85286100
 C                 -1.79651700    2.72233500   -0.28469500
 C                 -2.40344100    4.08171000   -0.37334800
 H                 -1.62829100    4.80372900   -0.64686300
 H                 -3.16220300    4.09726600   -1.15889300
 H                 -2.84388100    4.37365100    0.57922400
 H                 -0.05121200    0.42844100   -2.59598000
 
54
IN6A-SET   SCF Done:  E(RM06) =  -1521.7929827
 C                  4.18013500   -3.04227100    0.05819800
 C                  3.17043500   -2.30863400    0.68685000
 C                  2.47404500   -1.34372200   -0.03444400
 C                  2.80576500   -1.12530000   -1.38166500
 C                  3.81730200   -1.86338700   -2.01344300
 C                  4.50534000   -2.82344700   -1.28705700
 H                  4.72036500   -3.79627900    0.62299800
 H                  2.93797100   -2.50436300    1.72803500
 H                  4.04835400   -1.67402200   -3.05702700
 H                  5.29174900   -3.40467100   -1.75626500
 C                  2.04153600   -0.09700300   -2.09559000
 O                  2.14806200    0.20268000   -3.27142700
 N                  1.13281700    0.53272000   -1.19500200
 C                  0.42554000    1.64669100   -1.43100000
 C                 -0.30383900    2.13627000   -0.27587900
 C                  0.34169200    2.38630600   -2.64206000
 C                 -1.06129700    3.32277800   -0.34543700
 C                 -0.42318400    3.54552000   -2.69592700
 H                  0.87286700    2.03951500   -3.51478700
 C                 -0.83089700    1.82075400    1.95535800
 C                 -1.71953700    3.74632100    0.82939000
 C                 -1.11355400    4.02124900   -1.58445400
 H                 -0.47764700    4.09317400   -3.62943900
 C                 -1.59851800    2.99329000    1.97969600
 H                 -0.71832900    1.20381300    2.83899700
 H                 -2.30895200    4.65635700    0.81665700
 H                 -1.69804800    4.93202800   -1.65088600
 H                 -2.08750300    3.28813200    2.89975700
 N                 -0.20411600    1.40469000    0.85739800
 Co                 1.09028800   -0.15072600    0.58275700
 O                  1.36228600   -0.51144700    2.52085500
 O                  2.47760300    0.94151300    1.39245000
 C                 -1.31465500   -1.31917200    0.13411100
 C                 -0.20228600   -2.03378300    0.06248600
 H                  0.20010300   -2.31302100   -0.90687700
 C                 -2.47556400   -0.72158400    0.16973800
 H                 -2.51459900    0.35247800    0.32295700
 H                  0.15564800   -2.58321000    0.92967000
 C                 -3.78137300   -1.39610500    0.02229200
 C                 -4.94649100   -0.61960500    0.10634100
 C                 -3.90135300   -2.77821000   -0.19478500
 C                 -6.20193300   -1.20981800   -0.02099900
 H                 -4.86563300    0.44993900    0.27478300
 C                 -5.15583100   -3.36287500   -0.32220600
 H                 -3.01165800   -3.39590200   -0.26396900
 C                 -6.31120100   -2.58241100   -0.23523000
 H                 -7.09402600   -0.59567200    0.04775900
 H                 -5.23421400   -4.43220800   -0.49023100
 H                 -7.28839600   -3.04363100   -0.33475500
 C                  2.25293400    0.39624200    2.53078200
 C                  2.96512100    0.83078400    3.76064800
 H                  2.93550500    0.04339000    4.51381500
 H                  3.99661500    1.09713300    3.52651000
 H                  2.46754300    1.71951700    4.16179600
 
54
TS3A-SET   SCF Done:  E(RM06) =  -1521.7934511
 C                  3.73736900   -3.21152600   -0.05852900
 C                  2.65334500   -2.56748600    0.53829100
 C                  1.95622200   -1.58960900   -0.16788900
 C                  2.35659400   -1.27207200   -1.48061100
 C                  3.43185800   -1.93604900   -2.08180600
 C                  4.12064700   -2.90866400   -1.36948900
 H                  4.28222700   -3.96443800    0.50209100
 H                  2.35539000   -2.84156500    1.54427600
 H                  3.72620700   -1.66539200   -3.09048200
 H                  4.95728000   -3.42718000   -1.82445600
 C                  1.67738500   -0.16227800   -2.16644000
 O                  1.79378300    0.13346900   -3.34199400
 N                  0.90041400    0.56738900   -1.23154900
 C                  0.38001700    1.78901200   -1.42296900
 C                 -0.16932600    2.37004700   -0.21830500
 C                  0.33973500    2.55262400   -2.61922900
 C                 -0.73471300    3.65973500   -0.22040200
 C                 -0.22471700    3.82333300   -2.60781100
 H                  0.74166100    2.13790200   -3.53053500
 C                 -0.58481400    2.08797900    2.04296400
 C                 -1.24086300    4.15189300    1.00135200
 C                 -0.75312500    4.38205300   -1.44675400
 H                 -0.25175600    4.39177500   -3.52997000
 C                 -1.16352700    3.36090500    2.12986100
 H                 -0.51736500    1.43884600    2.90707100
 H                 -1.68198100    5.14153200    1.04109900
 H                 -1.18510700    5.37622800   -1.46479200
 H                 -1.54399700    3.70313200    3.08393200
 N                 -0.09681600    1.61091100    0.89961100
 Co                 0.80154100   -0.11869800    0.54587200
 O                  0.98777000   -0.59674900    2.43214700
 O                  2.51008700    0.62199700    1.49035600
 C                 -0.95570700   -0.99638600    0.20705800
 C                 -0.13211300   -2.09298500    0.06668600
 H                 -0.02789200   -2.56812700   -0.90366100
 C                 -2.19340900   -0.52837400    0.18746400
 H                 -2.37151600    0.53507800    0.30909200
 H                  0.06454700   -2.72646700    0.92592400
 C                 -3.41182700   -1.34471900    0.02395100
 C                 -4.65274500   -0.68731000   -0.00838900
 C                 -3.39448100   -2.74376400   -0.10342200
 C                 -5.83707000   -1.40222800   -0.16766300
 H                 -4.68428100    0.39355100    0.09118100
 C                 -4.57831000   -3.45616400   -0.26261100
 H                 -2.45410900   -3.28454100   -0.07356600
 C                 -5.80509700   -2.78987900   -0.29621700
 H                 -6.78495900   -0.87395800   -0.19110900
 H                 -4.54462600   -4.53682400   -0.35855700
 H                 -6.72687300   -3.34918600   -0.41932700
 C                  2.08652900    0.05725700    2.54234900
 C                  2.79024000    0.15836800    3.85289300
 H                  2.66792900   -0.76578100    4.41976200
 H                  3.84761100    0.37740300    3.70487400
 H                  2.34310300    0.97273800    4.43209300
 
67
2IN6-SET   SCF Done:  E(RM06) =  -2169.9078597
 C                  3.14692500    3.94262400   -0.68359000
 C                  2.91340400    2.63762300   -1.12792600
 C                  2.48810000    1.67483600   -0.21796100
 C                  2.31590400    2.02621400    1.13122500
 C                  2.55196300    3.33352400    1.57495500
 C                  2.96844200    4.29108100    0.66068100
 H                  3.47671900    4.69545900   -1.39290800
 H                  3.06711200    2.39428700   -2.17315300
 H                  2.40835700    3.58130200    2.62180100
 H                  3.15870200    5.30824300    0.98546900
 C                  1.87102900    0.96341400    2.04274200
 O                  1.62535200    1.07955100    3.22874000
 N                  1.73816300   -0.25405400    1.31571100
 C                  1.39508600   -1.45077000    1.81361800
 C                  1.28467800   -2.49920000    0.81552400
 C                  1.13497200   -1.78224100    3.17082700
 C                  0.92389000   -3.81056700    1.18147700
 C                  0.78209600   -3.08120700    3.51274300
 H                  1.21119800   -1.01781500    3.92820300
 C                  1.43577200   -3.06920200   -1.42278100
 C                  0.82491400   -4.77235500    0.15372000
 C                  0.67423600   -4.08676100    2.55498700
 H                  0.58598400   -3.31480300    4.55256100
 C                  1.08123600   -4.39669100   -1.14935500
 H                  1.64708300   -2.74191600   -2.43394600
 H                  0.54918900   -5.79250000    0.39709500
 H                  0.39561600   -5.09334600    2.84611200
 H                  1.01349400   -5.10722300   -1.96365600
 N                  1.53475800   -2.14766400   -0.46662700
 Co                 2.08301900   -0.17116800   -0.56209400
 O                  2.64467000   -0.17026800   -2.46512000
 O                  3.97803200   -0.58832400   -0.82866100
 C                 -0.93781000    0.95843900   -2.22748100
 C                 -0.51016500    2.00481600   -2.87006100
 H                  0.44896800    2.46132000   -2.64257100
 C                 -1.39354500   -0.08444800   -1.58617000
 H                 -1.10730600    2.45920100   -3.65697700
 C                  3.82049700   -0.48737500   -2.09637200
 C                  4.94593300   -0.69813400   -3.04276000
 H                  4.56999200   -0.98927100   -4.02343300
 H                  5.49371300    0.24435700   -3.14541100
 H                  5.63468400   -1.44986900   -2.65591600
 H                 -1.19474300   -1.09330100   -1.94752300
 P                 -2.38311900   -0.01928800   -0.06480800
 O                 -1.76743700   -0.85516300    1.04062200
 C                 -4.03777600   -0.63178400   -0.52931300
 C                 -4.82555800   -1.21734600    0.47135700
 C                 -4.53758400   -0.53010000   -1.83351800
 C                 -6.10048700   -1.68875500    0.16893600
 H                 -4.44193900   -1.31101700    1.48182100
 C                 -5.81438300   -1.00449800   -2.13018400
 H                 -3.93456600   -0.09039100   -2.62036500
 C                 -6.59624300   -1.58177100   -1.13068600
 H                 -6.70543700   -2.14196200    0.94744400
 H                 -6.19512800   -0.92586900   -3.14323500
 H                 -7.58958800   -1.95084600   -1.36460800
 C                 -2.54618900    1.73146000    0.41748000
 C                 -1.84876000    2.17471700    1.54800000
 C                 -3.34326800    2.63145400   -0.30224000
 C                 -1.94753200    3.50520900    1.95205900
 H                 -1.23648400    1.48408500    2.11732600
 C                 -3.43551000    3.96006000    0.10459900
 H                 -3.89857600    2.30126700   -1.17346300
 C                 -2.73877500    4.39799600    1.23131900
 H                 -1.40802600    3.84052900    2.83172800
 H                 -4.05575000    4.65208300   -0.45557600
 H                 -2.81629100    5.43293700    1.54848700
 
67
2TS3-SET   SCF Done:  E(RM06) =  -2169.9166943
 C                 -2.30049400   -4.33805700    1.19392800
 C                 -1.86328200   -3.46132500    0.20272800
 C                 -1.44242200   -2.17718900    0.55215700
 C                 -1.49387400   -1.77780600    1.90284500
 C                 -1.90744500   -2.66824400    2.89799400
 C                 -2.30310200   -3.95204900    2.53963800
 H                 -2.63214000   -5.33434200    0.91951000
 H                 -1.82757000   -3.78901900   -0.82996800
 H                 -1.94558100   -2.33983000    3.93117900
 H                 -2.63084600   -4.65027800    3.30201900
 C                 -1.23611000   -0.35840000    2.20923200
 O                 -1.07441600    0.12516700    3.31396100
 N                 -1.26744800    0.39369300    1.00727400
 C                 -1.46225100    1.71725400    0.90849100
 C                 -1.54480700    2.18646800   -0.45719200
 C                 -1.61286700    2.66233200    1.95731300
 C                 -1.71304400    3.55335200   -0.74971100
 C                 -1.80203400    4.00588200    1.65352100
 H                 -1.57127700    2.33103500    2.98355200
 C                 -1.49552500    1.61150500   -2.69864800
 C                 -1.75211300    3.92743600   -2.11019100
 C                 -1.84217800    4.46232400    0.33810000
 H                 -1.91377100    4.71552500    2.46489600
 C                 -1.63792700    2.95258200   -3.08001300
 H                 -1.41811300    0.82223400   -3.43599400
 H                 -1.87257600    4.97114700   -2.37848900
 H                 -1.97942900    5.51711900    0.12823400
 H                 -1.66066200    3.20171400   -4.13346100
 N                 -1.45102300    1.24313400   -1.42154500
 Co                -1.35584400   -0.57555000   -0.62584900
 O                 -1.92577100   -1.49026300   -2.27638500
 O                 -3.37005600   -0.72302100   -0.86356500
 C                  0.57173000   -1.94914700   -0.26161400
 C                  1.14863300   -2.99863100    0.26480800
 H                  0.70182300   -3.69948000    0.95358700
 C                  0.65318100   -0.78615000   -0.99709900
 H                  2.18354900   -3.17048000   -0.03173500
 C                 -3.15532100   -1.30178500   -1.97552100
 C                 -4.25456800   -1.70908300   -2.89383300
 H                 -4.35665500   -0.95489000   -3.68071900
 H                 -4.01363800   -2.66062900   -3.37083800
 H                 -5.19875300   -1.78320800   -2.35484400
 H                  0.52589800   -0.89152000   -2.07595200
 P                  1.94787500    0.48090600   -0.64216400
 O                  1.67472300    1.75832000   -1.40933500
 C                  3.51101900   -0.31686300   -1.16136700
 C                  4.71664600    0.14614600   -0.61313200
 C                  3.54592700   -1.28887700   -2.17083700
 C                  5.93285500   -0.36283100   -1.06102600
 H                  4.71163500    0.90353200    0.16337200
 C                  4.76605200   -1.79741500   -2.61233300
 H                  2.63072400   -1.65764700   -2.61904400
 C                  5.95927900   -1.33749600   -2.05807300
 H                  6.85898700    0.00111400   -0.62849200
 H                  4.78174000   -2.55380100   -3.39021000
 H                  6.90778700   -1.73592000   -2.40316700
 C                  2.09789200    0.77502400    1.15017400
 C                  1.82932500    2.06522300    1.62230500
 C                  2.51666500   -0.21660000    2.05043600
 C                  1.95847900    2.35601700    2.97899100
 H                  1.52660700    2.84277600    0.93094400
 C                  2.63424600    0.07774500    3.40633000
 H                  2.76625100   -1.21045600    1.70034700
 C                  2.35291100    1.36180300    3.87264000
 H                  1.75190000    3.35973100    3.33535400
 H                  2.95431400   -0.69513600    4.09717100
 H                  2.45005500    1.58868000    4.92937800
 
67
2IN6A-SET   SCF Done:  E(RM06) =  -2169.9134593
 C                 -3.96095400    3.61546000    1.44977200
 C                 -3.15928000    2.49669300    1.69289000
 C                 -2.91437700    1.59338200    0.66333100
 C                 -3.47886700    1.82637000   -0.60136200
 C                 -4.28064800    2.95069700   -0.84611200
 C                 -4.52287900    3.84392100    0.18679200
 H                 -4.15049300    4.31935600    2.25471100
 H                 -2.73391000    2.34856900    2.67971400
 H                 -4.70044200    3.10562100   -1.83507300
 H                 -5.14175100    4.71871400    0.01914100
 C                 -3.17879100    0.84803500   -1.65290900
 O                 -3.52874500    0.90324800   -2.81821700
 N                 -2.40089700   -0.21531600   -1.10684600
 C                 -2.10907400   -1.37508600   -1.71248500
 C                 -1.42422000   -2.32906000   -0.86052100
 C                 -2.41659500   -1.76258100   -3.04501100
 C                 -1.08201800   -3.61093600   -1.33602300
 C                 -2.05835900   -3.02562100   -3.50082500
 H                 -2.92591000   -1.06862400   -3.69519100
 C                 -0.55488800   -2.77376000    1.23746300
 C                 -0.44064500   -4.49047700   -0.43738600
 C                 -1.40702500   -3.94341000   -2.68144900
 H                 -2.29751100   -3.30055500   -4.52144100
 C                 -0.18313000   -4.06886100    0.85109800
 H                 -0.36373200   -2.41024700    2.24026500
 H                 -0.16190600   -5.48571200   -0.76565600
 H                 -1.14213200   -4.92417500   -3.06010000
 H                  0.30243200   -4.71769700    1.56925500
 N                 -1.15278600   -1.92668900    0.40251400
 Co                -1.91981800   -0.05722500    0.72948500
 O                 -1.83045100   -0.14340500    2.71551300
 O                 -3.47676900   -0.88875600    1.54898400
 C                  0.65934600    0.45257200    0.01614700
 C                 -0.16759500    1.43605000    0.33545100
 H                 -0.60545200    2.03769200   -0.45353200
 C                  1.56082400   -0.41289600   -0.32259300
 H                  1.38111500   -1.48235100   -0.37903800
 H                 -0.16181500    1.84283200    1.34237800
 C                 -2.96173900   -0.72399300    2.71096600
 C                 -3.65716400   -1.16133300    3.94910000
 H                 -4.28689900   -0.33897600    4.30416000
 H                 -4.29756800   -2.01993500    3.74579400
 H                 -2.93211000   -1.39918800    4.72773500
 P                  3.22759100    0.10289900   -0.89058000
 O                  3.47637500   -0.40680300   -2.29154200
 C                  3.28358500    1.91857100   -0.78858000
 C                  3.50598100    2.59042200    0.42009700
 C                  3.09008400    2.65063200   -1.96707000
 C                  3.52835200    3.98275300    0.44673600
 H                  3.66867300    2.03683800    1.33832000
 C                  3.11614700    4.04317800   -1.93345800
 H                  2.92747500    2.13589600   -2.90752000
 C                  3.33381300    4.70921400   -0.72814300
 H                  3.70334400    4.49985800    1.38440400
 H                  2.96910700    4.60575600   -2.84948400
 H                  3.35568400    5.79396300   -0.70434100
 C                  4.38867100   -0.58937300    0.32679800
 C                  5.69997300   -0.84507700   -0.09805400
 C                  4.01985300   -0.86527400    1.64910100
 C                  6.63125100   -1.36650500    0.79585700
 H                  5.99169500   -0.64327700   -1.12309000
 C                  4.95718900   -1.38864500    2.53780600
 H                  3.00748000   -0.67871900    1.99028600
 C                  6.26128400   -1.63837600    2.11309600
 H                  7.64485000   -1.56312000    0.46245600
 H                  4.66646100   -1.60384600    3.56073000
 H                  6.98839700   -2.04744500    2.80701000
 
67
2TS3A-SET   SCF Done:  E(RM06) =  -2169.91584
 C                 -3.26845900    3.91038400    1.17894000
 C                 -2.37035100    2.86385900    1.39120800
 C                 -2.24703500    1.85918000    0.43503000
 C                 -3.02392200    1.92103500   -0.73725000
 C                 -3.91079300    2.98204300   -0.95227900
 C                 -4.02979100    3.97870900    0.00721300
 H                 -3.36825100    4.68526300    1.93240400
 H                 -1.76983000    2.84733800    2.29372800
 H                 -4.50711600    3.00125700   -1.85852300
 H                 -4.71499300    4.80475200   -0.14732400
 C                 -2.93848300    0.80017300   -1.68562100
 O                 -3.42459200    0.76604300   -2.80135600
 N                 -2.25066000   -0.28294100   -1.08020400
 C                 -2.21603400   -1.54501300   -1.53342900
 C                 -1.66109300   -2.47985500   -0.57995400
 C                 -2.67209000   -2.04474000   -2.78176500
 C                 -1.57099600   -3.85416900   -0.87214500
 C                 -2.56870800   -3.40258300   -3.06058000
 H                 -3.08581600   -1.36389100   -3.50916900
 C                 -0.74598700   -2.77114200    1.52776400
 C                 -1.03103600   -4.69877300    0.12109300
 C                 -2.03451900   -4.30242300   -2.14137400
 H                 -2.91372000   -3.76745000   -4.02082300
 C                 -0.62207100   -4.15107900    1.32031900
 H                 -0.42602400   -2.31073400    2.45426100
 H                 -0.94488400   -5.76335000   -0.06584200
 H                 -1.96770100   -5.35724000   -2.38296800
 H                 -0.20259000   -4.76660000    2.10606700
 N                 -1.25279700   -1.96011200    0.60116200
 Co                -1.54593900    0.00255900    0.66958600
 O                 -1.15668200    0.17063500    2.57780100
 O                 -3.16289200   -0.32001100    1.93014000
 C                  0.29765900    0.31251700   -0.02983200
 C                 -0.11677300    1.62161400    0.08044100
 H                 -0.30165500    2.19966300   -0.81714300
 C                  1.26064200   -0.52372900   -0.34986000
 H                  1.14172500   -1.60262100   -0.32129200
 H                  0.13606400    2.18303700    0.97217600
 C                 -2.36801600   -0.10844100    2.89552900
 C                 -2.80520300   -0.18339500    4.31836700
 H                 -1.98718100    0.06749800    4.99253600
 H                 -3.64119200    0.50184600    4.47883100
 H                 -3.16124000   -1.19432500    4.53450200
 P                  2.86503700    0.01175500   -1.02980600
 C                  2.96816500    1.82181200   -0.84123900
 C                  3.22750600    2.42897100    0.39475200
 C                  2.78155300    2.61747300   -1.97883500
 C                  3.29395200    3.81695000    0.48876900
 H                  3.38457300    1.82601400    1.28245400
 C                  2.84986400    4.00577000   -1.87875100
 H                  2.58912400    2.15314100   -2.93967000
 C                  3.10496100    4.60573800   -0.64649000
 H                  3.49888600    4.28227500    1.44730900
 H                  2.70670000    4.61642600   -2.76412000
 H                  3.16061100    5.68683800   -0.57057400
 C                  4.12675900   -0.74833500    0.04302800
 C                  5.37961300   -1.03529400   -0.51524500
 C                  3.87900300   -1.05410700    1.38696000
 C                  6.37458300   -1.61587200    0.26730500
 H                  5.57499900   -0.81219900   -1.55869200
 C                  4.87882500   -1.63529100    2.16502600
 H                  2.90988700   -0.84692200    1.82819100
 C                  6.12530600   -1.91560000    1.60675000
 H                  7.34261200   -1.83720500   -0.17000500
 H                  4.68147400   -1.87302800    3.20516300
 H                  6.90110900   -2.37101000    2.21371100
 O                  3.01557200   -0.41556100   -2.47617300

31
1-M06L   SCF Done:  E(RM06L) =  -801.8116073
 C                 -3.97487300    1.80969100    0.32958400
 C                 -2.75529100    1.14479100    0.36759200
 C                 -2.68182900   -0.21315100    0.03655500
 C                 -3.85379300   -0.88921400   -0.31862200
 C                 -5.06879400   -0.22151400   -0.36584000
 C                 -5.13202400    1.13177000   -0.04294400
 H                 -4.02088900    2.86262000    0.59732600
 H                 -1.87236100    1.69454300    0.68676500
 H                 -3.79198700   -1.94646600   -0.56472300
 H                 -5.97018500   -0.75763200   -0.65392100
 H                 -6.08388800    1.65736300   -0.07597000
 C                 -1.42328900   -1.01147300    0.06052000
 O                 -1.44933600   -2.24136500    0.07688400
 N                 -0.26406300   -0.28973200    0.04553200
 C                  1.04974700   -0.75130900    0.04904000
 C                  2.05161200    0.27119900   -0.01283900
 C                  1.43655000   -2.07840500    0.10184700
 C                  3.42618700   -0.09705900   -0.02113400
 C                  2.80292200   -2.41994700    0.09416900
 H                  0.68715900   -2.85705300    0.14563900
 C                  2.55601300    2.50667100   -0.12767900
 C                  4.37141500    0.95056300   -0.08912800
 C                  3.78551200   -1.46323200    0.03410500
 H                  3.07204400   -3.47288200    0.13543400
 C                  3.94069100    2.25163600   -0.14277000
 H                  2.19187500    3.53349500   -0.16878600
 H                  5.43255800    0.70796800   -0.09840000
 H                  4.83846800   -1.73646100    0.02673600
 H                  4.64268700    3.07938000   -0.19593300
 N                  1.63568900    1.56384000   -0.06463400
 H                 -0.31669900    0.72117200   -0.03026000
 
22
Co(OAc)3-M06L   SCF Done:  E(RM06L) =  -831.5866732
 Co                 0.00405800   -0.01659200    0.00412400
 O                 -0.71638500    1.58686600   -0.84967600
 C                 -0.09318500    2.29898000    0.00592000
 C                 -0.12498600    3.77357400   -0.01420100
 H                 -0.07322200    4.17424500    0.99937100
 H                  0.75016000    4.13920100   -0.56113400
 H                 -1.01995000    4.13592400   -0.52103200
 O                  0.58405700    1.64059300    0.86422500
 O                  1.16404000   -1.33651100    0.86530700
 C                  2.06441000   -1.07652000    0.00001500
 O                  1.74489200   -0.19577300   -0.86781300
 C                  3.38027800   -1.74332900   -0.00790500
 H                  3.48155100   -2.33868100   -0.91986500
 H                  4.17539200   -0.99368500   -0.02164100
 H                  3.49725400   -2.39144100    0.86043300
 O                 -1.71474100   -0.32274300    0.87454400
 C                 -1.97926200   -1.22109100    0.00682700
 C                 -3.26160500   -1.95076600   -0.00457400
 H                 -3.97180200   -1.41012900   -0.63876200
 H                 -3.13546000   -2.95118700   -0.42063600
 H                 -3.68262800   -2.00696700    1.00009800
 O                 -1.06746000   -1.42172900   -0.86217000
 
15
Co(OAc)2-M06L   SCF Done:  E(RM06L) =  -603.018162
 Co                -0.00004700   -0.00244900   -0.00455100
 O                 -1.66713500   -1.08068600   -0.00566300
 O                 -1.67244000    1.08872900   -0.00521800
 O                  1.67691800   -1.08939900   -0.01181900
 O                  1.66273600    1.07993800   -0.01266600
 C                  2.33984400   -0.00191800   -0.00966500
 C                  3.82139200    0.01056000    0.02198200
 H                  4.15925200   -0.05483300    1.06148200
 H                  4.23011300   -0.84955700   -0.51124200
 H                  4.21362100    0.93718500   -0.39944800
 C                 -2.33978200    0.00403200   -0.00823300
 C                 -3.82143000   -0.00236100    0.01651000
 H                 -4.16164200   -0.03993200    1.05663200
 H                 -4.22448000    0.90629800   -0.43327300
 H                 -4.21637900   -0.88357200   -0.49190600
 
8
HOAc-M06L   SCF Done:  E(RM06L) =  -229.1445708
 C                 -1.38098000   -0.10907800   -0.00065000
 H                 -1.66902600   -0.74919000   -0.83849300
 H                 -1.91786800    0.83647900   -0.06103700
 H                 -1.67709000   -0.63394600    0.91214700
 C                  0.08890400    0.12229700   -0.00230000
 O                  0.64130800    1.20180100    0.00036200
 O                  0.77078600   -1.03882200   -0.00045400
 H                  1.71969600   -0.83649100    0.00582000
 
17
HOPiv-M06L   SCF Done:  E(RM06L) =  -347.0990359
 C                  0.56557100   -0.01100600   -0.00007300
 C                 -0.93886700    0.18489300   -0.00027900
 O                 -1.60138800   -0.98574400   -0.00010200
 O                 -1.51525400    1.25263300   -0.00032700
 C                  0.95936500   -0.79700200    1.25395400
 H                  0.50894500   -1.79312500    1.26930900
 H                  2.04639700   -0.92167200    1.28860600
 H                  0.65724100   -0.27678400    2.16918200
 C                  0.95988500   -0.80076000   -1.25155400
 H                  0.65780800   -0.28346000   -2.16845600
 H                  2.04695800   -0.92525500   -1.28552300
 H                  0.50976200   -1.79705400   -1.26391600
 C                  1.24787800    1.35009200   -0.00185800
 H                  2.33517500    1.22573400   -0.00171500
 H                  0.98055800    1.93764500   -0.88539600
 H                  0.98061800    1.93990200    0.88017400
 H                 -2.55331800   -0.79834500    0.00002800
 
16
OPiv-M06L   SCF Done:  E(RM06L) =  -346.6326768
 C                  0.51868200    0.00916900    0.00000000
 C                 -1.03639000    0.03075700    0.00000800
 O                 -1.60706600   -1.09354000   -0.00000600
 O                 -1.61794300    1.14679600    0.00002500
 C                  0.98898800   -0.74121300    1.24583700
 H                  0.58465400   -1.75813700    1.27145800
 H                  2.08308600   -0.81552200    1.28025300
 H                  0.66787100   -0.23816100    2.16628400
 C                  0.98892100   -0.74159500   -1.24562500
 H                  0.66777700   -0.23881500   -2.16621200
 H                  2.08301500   -0.81593600   -1.28006100
 H                  0.58456500   -1.75851900   -1.27092000
 C                  1.10055200    1.41559000   -0.00023200
 H                  2.19774600    1.39268600   -0.00021900
 H                  0.78343000    1.98490200   -0.88036100
 H                  0.78341200    1.98519700    0.87970000
 
7
OAc-M06L   SCF Done:  E(RM06L) =  -228.6787567
 O                 -0.75736700    1.12286600    0.00233200
 C                 -0.18731100   -0.00000500   -0.01212300
 C                  1.34054100   -0.00044600   -0.00484000
 H                  1.69677500    0.00349800    1.03240400
 H                  1.75434200   -0.89480900   -0.48066500
 H                  1.75466700    0.89025600   -0.48724000
 O                 -0.75827900   -1.12239600    0.00232800
 
45
IN3-MO6L   SCF Done:  E(RM06L) =  -1404.2537832
 C                  3.93740300    0.14294700    0.85695100
 C                  4.84223700    0.71749700   -0.02802700
 C                  4.44380900    1.78039200   -0.84069700
 C                  3.14376000    2.26167400   -0.77739900
 C                  2.22082400    1.67219400    0.09128000
 C                  2.63315800    0.62469000    0.92035500
 H                  4.24096900   -0.67381800    1.50827900
 H                  5.86353700    0.34694400   -0.08096100
 H                  5.15454400    2.23247300   -1.52874700
 H                  2.82604100    3.08829600   -1.40929300
 H                  1.93411900    0.20928700    1.64247900
 C                  0.82593900    2.18698000    0.12689500
 N                 -0.13546800    1.24023500    0.33407900
 O                  0.59276600    3.38858700   -0.04818400
 C                 -1.49140200    1.55342600    0.31558100
 C                 -2.31821600    0.48049500   -0.09601800
 C                 -2.11085200    2.74861800    0.65484700
 C                 -3.72888700    0.59041300   -0.18152300
 C                 -3.51206100    2.86571800    0.57609900
 H                 -1.51849100    3.59219400    0.98507300
 C                 -2.37149900   -1.75365500   -0.80111500
 C                 -4.44060300   -0.54888100   -0.61458600
 C                 -4.31583800    1.82753500    0.16481000
 H                 -3.96407500    3.81623400    0.85058700
 C                 -3.76782600   -1.70670600   -0.92346200
 H                 -1.80152200   -2.65246700   -1.01201000
 H                 -5.52418200   -0.49955800   -0.69597600
 H                 -5.39509100    1.93934800    0.10037500
 H                 -4.29085200   -2.59813600   -1.25463600
 N                 -1.68971200   -0.68624800   -0.41673200
 Co                 0.15857600   -0.62939800   -0.07509000
 O                  0.61284200   -0.40285100   -1.97868000
 O                  0.54121100   -2.34440800   -1.02682900
 C                  0.79302300   -1.66462200   -2.07371200
 O                 -0.24941800   -1.16123100    1.70478200
 O                  1.67777200   -2.30295500    1.74384500
 C                  0.60752800   -1.97069600    2.25810300
 C                  0.16564500   -2.49333400    3.59546700
 H                 -0.39862700   -3.42010000    3.44605100
 H                  1.03176100   -2.72775300    4.21717400
 H                 -0.48757200   -1.79108000    4.11665000
 C                  1.29356300   -2.28635000   -3.31691600
 H                  0.90316100   -3.29892400   -3.42907100
 H                  1.03616500   -1.68030100   -4.18641500
 H                  2.38520600   -2.35395300   -3.26462500
 
45
TS2-MO6L   SCF Done:  E(RM06L) =  -1404.2350354
 C                 -3.43462800    0.43045200    0.04246200
 C                 -4.51478500   -0.14475500   -0.61975900
 C                 -4.38464900   -1.40093800   -1.21359600
 C                 -3.17201400   -2.08024100   -1.15968800
 C                 -2.08859500   -1.49878900   -0.51071100
 C                 -2.20897800   -0.24410800    0.12539200
 H                 -3.55326900    1.39663200    0.53249400
 H                 -5.46553000    0.38225500   -0.66985200
 H                 -5.23291300   -1.84627500   -1.72894800
 H                 -3.04820800   -3.04785600   -1.64377200
 H                 -1.85836900   -0.24170600    1.40391600
 C                 -0.74564800   -2.12568000   -0.56428300
 N                  0.21659000   -1.21642200   -0.25145800
 O                 -0.54894900   -3.29699300   -0.91036000
 C                  1.58184700   -1.39581800   -0.38800800
 C                  2.31925200   -0.17780000   -0.34542000
 C                  2.28616800   -2.57876600   -0.57308200
 C                  3.72868400   -0.15066400   -0.49613600
 C                  3.68735000   -2.55025400   -0.71168600
 H                  1.75653100   -3.52237600   -0.61121100
 C                  2.20928000    2.13785900   -0.13256400
 C                  4.35418300    1.11608000   -0.46275100
 C                  4.40635700   -1.37761900   -0.67975700
 H                  4.20869500   -3.49494000   -0.85155200
 C                  3.59996000    2.25080400   -0.28793100
 H                  1.58267400    3.01179100    0.02932700
 H                  5.43441100    1.17920700   -0.57674000
 H                  5.48733100   -1.37613200   -0.79681100
 H                  4.05650000    3.23541300   -0.25833600
 N                  1.59753800    0.96703200   -0.16590100
 Co                -0.30353200    0.56776400    0.15301400
 O                 -0.77111700    1.28461000   -1.62949400
 O                 -0.91470300    2.47008600    0.17570400
 C                 -1.06830400    2.40089800   -1.08662900
 O                  0.27285000    0.35325300    1.99808800
 O                 -1.71102300   -0.38653100    2.68019600
 C                 -0.51333400   -0.04229800    2.90746000
 C                 -0.01754100   -0.07681000    4.31211200
 H                 -0.43233700    0.78137000    4.85005600
 H                 -0.37107500   -0.97794800    4.81638700
 H                  1.06962800   -0.02158500    4.35428100
 C                 -1.60308700    3.52942800   -1.87931900
 H                 -1.30915600    4.48561700   -1.44313000
 H                 -1.27634900    3.47105300   -2.91838900
 H                 -2.69768400    3.48029200   -1.86731200
 
45
IN3-SET-MO6L   SCF Done:  E(RM06L) =  -1404.0729652
 C                 -3.24928800    1.05142900   -2.44631500
 C                 -4.58976500    1.08326500   -2.07084100
 C                 -4.94543600    1.08220300   -0.72157500
 C                 -3.96195200    1.04965500    0.25247100
 C                 -2.61074800    1.00930400   -0.11957400
 C                 -2.25806300    1.01132800   -1.47618600
 H                 -2.97669400    1.05776900   -3.49825700
 H                 -5.36443900    1.11022400   -2.83403400
 H                 -5.99334900    1.10600200   -0.43462400
 H                 -4.22186000    1.04758200    1.30792700
 H                 -1.21305900    0.99095800   -1.77314300
 C                 -1.59730800    0.97388900    0.93313700
 N                 -0.25147300    0.70639800    0.49575400
 O                 -1.79497700    1.08885900    2.12472400
 C                  0.69255900    1.63602400    0.37435600
 C                  1.98026000    1.11812300    0.00565400
 C                  0.54203600    3.03062600    0.54348300
 C                  3.08605100    1.96594900   -0.17687500
 C                  1.64046700    3.86234600    0.36063200
 H                 -0.42526200    3.44048000    0.82194600
 C                  3.22092900   -0.78193600   -0.47361800
 C                  4.30977900    1.36050800   -0.52595800
 C                  2.88881500    3.36136600    0.00945700
 H                  1.51748700    4.93278800    0.49722800
 C                  4.37043500   -0.00856400   -0.66918400
 H                  3.23133600   -1.86319000   -0.57381900
 H                  5.19270400    1.97691700   -0.67556300
 H                  3.73268100    4.03313200   -0.12514100
 H                  5.29725700   -0.50829700   -0.93152300
 N                  2.05875500   -0.22351900   -0.14649900
 Co                 0.36715600   -1.09630900    0.23506100
 O                  0.54041800   -1.32919400    2.15684800
 O                 -1.24875900   -1.83765800    1.07242300
 C                 -0.65145300   -1.78866400    2.20023700
 O                  0.02966000   -1.37292900   -1.67231900
 O                  0.96096500   -2.83948500   -0.40309400
 C                  0.54847700   -2.53604900   -1.57302000
 C                  0.70139100   -3.43862100   -2.72625800
 H                  1.66956000   -3.24301200   -3.19991700
 H                  0.69062000   -4.48047600   -2.40415600
 H                 -0.07821800   -3.26056200   -3.46766500
 C                 -1.29913100   -2.19899800    3.45728700
 H                 -1.95609400   -3.05351900    3.28707600
 H                 -0.55727600   -2.43309600    4.22116900
 H                 -1.91635600   -1.36935400    3.81854400
 
45
TS2-SET-MO6L   SCF Done:  E(RM06L) =  -1404.0040467
 C                  0.82848700   -2.04161900    0.19037500
 N                 -0.25186600   -1.14454100    0.07171200
 O                  0.69206600   -3.14399900    0.70347900
 Co                -0.18882100    0.75995500    0.31199500
 C                 -0.11881200    4.29668600   -1.43848200
 H                 -1.15472000    4.58947600   -1.64122000
 H                  0.28586100    4.99522800   -0.70470700
 H                  0.43665200    4.37150200   -2.37448700
 C                 -0.10950300    2.89838900   -0.92885300
 O                 -0.23364400    2.70416300    0.33857300
 O                 -0.02706000    1.90720200   -1.69122600
 O                  1.76390300    0.84021900    0.38278800
 C                  2.53086900    0.95461800    1.47890000
 C                 -1.53413000   -1.63887900   -0.02874300
 C                 -2.54743400   -0.64139200    0.05702500
 C                 -1.93649900   -2.95935300   -0.26751700
 C                 -3.91940500   -0.95469300   -0.05185500
 C                 -3.29587400   -3.27019700   -0.38521600
 H                 -1.20134900   -3.74713200   -0.36712300
 C                 -2.99992400    1.62207400    0.33985700
 C                 -4.83888700    0.10791600    0.05570500
 C                 -4.27828200   -2.30682200   -0.27191600
 H                 -3.57655200   -4.30348700   -0.57008900
 C                 -4.37629700    1.38983900    0.25155000
 H                 -2.59504300    2.61751400    0.49585800
 H                 -5.90436100   -0.09680900   -0.01882200
 H                 -5.33014400   -2.56745000   -0.35909800
 H                 -5.05747200    2.23009200    0.33742800
 N                 -2.11666800    0.63316500    0.24252600
 O                  3.66635100    0.53750500    1.51301700
 C                  1.85033000    1.67712900    2.60363800
 H                  1.81064900    2.74607500    2.37428900
 H                  0.81673100    1.33376100    2.72245300
 H                  2.40719300    1.52933700    3.52867700
 C                  2.13946400   -1.59184200   -0.31505200
 C                  2.31038700   -0.33406200   -0.99844600
 C                  3.24042800   -2.40314000   -0.12058500
 C                  3.61954400    0.04175800   -1.45106100
 H                  1.47266300    0.06211700   -1.57401600
 C                  4.50266800   -2.02577800   -0.59458600
 H                  3.11252500   -3.34642700    0.40352200
 C                  4.68417700   -0.80253300   -1.26145100
 H                  3.73216400    0.98812900   -1.97240800
 H                  5.35266900   -2.68231200   -0.42879300
 H                  5.66966100   -0.52810000   -1.62775900
 
31
1-bp86   SCF Done:  E(RBP86) =  -801.9456447
 C                 -4.00353200    1.80913200    0.38642200
 C                 -2.77570500    1.13644300    0.41523200
 C                 -2.69955600   -0.21912900    0.03292600
 C                 -3.87648500   -0.88617700   -0.36299600
 C                 -5.09906000   -0.20879700   -0.40052000
 C                 -5.16583900    1.14208300   -0.02680100
 H                 -4.05169700    2.85798500    0.69428400
 H                 -1.89134100    1.67642300    0.76741000
 H                 -3.81623400   -1.94085100   -0.64603200
 H                 -6.00289600   -0.73600800   -0.72082500
 H                 -6.12252900    1.67280800   -0.05162600
 C                 -1.43110300   -1.02612300    0.05346400
 O                 -1.45905900   -2.26936000    0.07749600
 N                 -0.26238200   -0.30294900    0.02664700
 C                  1.06060800   -0.76388000    0.04219300
 C                  2.06393500    0.27182200   -0.02262700
 C                  1.45806500   -2.09814000    0.10975900
 C                  3.45264400   -0.08945700   -0.01478000
 C                  2.83622000   -2.43240800    0.11680800
 H                  0.70566700   -2.88394100    0.15290000
 C                  2.55484000    2.52869300   -0.15549100
 C                  4.39582000    0.97335600   -0.08315400
 C                  3.82183700   -1.46242900    0.05719600
 H                  3.11348800   -3.48965600    0.17020800
 C                  3.95022600    2.28079300   -0.15373500
 H                  2.17962600    3.55719300   -0.21081200
 H                  5.46576900    0.74114500   -0.07956600
 H                  4.88237900   -1.73282400    0.06221600
 H                  4.65057200    3.11863000   -0.20736200
 N                  1.63538500    1.56876400   -0.09171600
 H                 -0.30884400    0.71857300   -0.05865300
 
22
Co(OAc)3-bp86   SCF Done:  E(RBP86) =  -831.7586371
 Co                -0.00321300    0.00804900    0.00507900
 O                  0.71217500   -1.60428100   -0.85820100
 C                  0.08845200   -2.32807300    0.00754200
 C                  0.11310300   -3.81504100   -0.01860000
 H                  0.05146800   -4.21626000    1.00314800
 H                 -0.76480800   -4.17634400   -0.58142600
 H                  1.02174400   -4.17544100   -0.52030900
 O                 -0.58276100   -1.65681000    0.88051400
 O                 -1.15651200    1.34561000    0.87083300
 C                 -2.07109400    1.09955300   -0.00402600
 O                 -1.75284200    0.20248800   -0.87562600
 C                 -3.39047800    1.78645800   -0.00647200
 H                 -3.55691500    2.26324500   -0.98565800
 H                 -4.19135900    1.04390300    0.14138000
 H                 -3.43392100    2.54205200    0.78907200
 O                  1.72349600    0.32957900    0.88531900
 C                  1.99037000    1.23476400    0.00580000
 C                  3.27880900    1.97873300   -0.00917300
 H                  3.99563100    1.43837500   -0.65123200
 H                  3.13673700    2.98625400   -0.42514300
 H                  3.69816000    2.03608400    1.00508600
 O                  1.06582300    1.42122000   -0.87315000
 
15
Co(OAc)2-bp86   SCF Done:  E(RBP86) =  -603.1588557
 Co                -0.00000100    0.00001300   -0.00026800
 O                  1.62710900    1.09051600    0.00033900
 O                  1.62961200   -1.08404400    0.00050500
 O                 -1.62964500    1.08408900   -0.00101900
 O                 -1.62707500   -1.09047100   -0.00106700
 C                 -2.32509600   -0.00458600   -0.00098300
 C                 -3.81547300   -0.00177100    0.00138600
 H                 -4.18424300    0.51604900    0.90192800
 H                 -4.18851500    0.55572700   -0.87300000
 H                 -4.20537500   -1.02794000   -0.01966000
 C                  2.32509800    0.00459600    0.00084800
 C                  3.81547400    0.00165500    0.00044000
 H                  4.18724400   -0.55609200    0.87520600
 H                  4.18545600   -0.51596500   -0.89972100
 H                  4.20544700    1.02778300    0.02225900
 
8
HOAc-bp86   SCF Done:  E(RBP86) =  -229.1851229
 C                 -1.39597500   -0.11786500   -0.00067600
 H                 -1.67853900   -0.76488800   -0.84603400
 H                 -1.93167200    0.83705200   -0.06543700
 H                 -1.68945800   -0.64305600    0.92286600
 C                  0.08755800    0.12294900   -0.00194700
 O                  0.63896700    1.21611000    0.00030300
 O                  0.78671700   -1.04510200   -0.00040500
 H                  1.74470100   -0.82767900    0.00516200
 
17
HOPiv-bp86   SCF Done:  E(RBP86) =  -347.1611508
 C                  0.57167100   -0.01226700   -0.00001700
 C                 -0.94602000    0.18696900    0.00021700
 O                 -1.62378100   -0.99247400    0.00002000
 O                 -1.52865400    1.26494000   -0.00003300
 C                  0.96939900   -0.80663800    1.26679600
 H                  0.51085600   -1.80704900    1.28026600
 H                  2.06444800   -0.93228100    1.29253700
 H                  0.66741500   -0.27651500    2.18542500
 C                  0.96905000   -0.80794500   -1.26611200
 H                  0.66659900   -0.27888800   -2.18520000
 H                  2.06411200   -0.93341700   -1.29213700
 H                  0.51070400   -1.80846300   -1.27830300
 C                  1.26424700    1.36048200   -0.00079400
 H                  2.35789000    1.22346600   -0.00095200
 H                  0.99611000    1.95027200   -0.89196300
 H                  0.99647500    1.95109800    0.88993100
 H                 -2.58521500   -0.79155800   -0.00003500
 
16
OPiv-bp86   SCF Done:  E(RBP86) =  -346.6993334
 C                  0.52613400    0.00874300   -0.00001500
 C                 -1.04609200    0.02966700   -0.00000300
 O                 -1.62749600   -1.10399900    0.00013300
 O                 -1.63477500    1.15666700   -0.00005400
 C                  1.00198400   -0.74795100    1.25853100
 H                  0.58737500   -1.76892000    1.28398300
 H                  2.10412600   -0.82529500    1.28373700
 H                  0.68204900   -0.23383900    2.18242800
 C                  1.00193700   -0.74833500   -1.25834800
 H                  0.68206700   -0.23445000   -2.18239300
 H                  2.10407300   -0.82577000   -1.28351000
 H                  0.58725000   -1.76928000   -1.28352800
 C                  1.10992700    1.43025000   -0.00024100
 H                  2.21500300    1.40369600   -0.00027600
 H                  0.78640700    1.99900500   -0.88798000
 H                  0.78648000    1.99926100    0.88735900
 
7
OAc-bp86   SCF Done:  E(RBP86) =  -228.7243081
 O                 -0.76501300    1.13452800    0.00245400
 C                 -0.18853700   -0.00000500   -0.01229900
 C                  1.35579200   -0.00046900   -0.00439200
 H                  1.71252400    0.00358000    1.04196800
 H                  1.76576300   -0.90230700   -0.48717700
 H                  1.76608500    0.89760600   -0.49391100
 O                 -0.76597500   -1.13403100    0.00245400
 
45
IN3-bp86   SCF Done:  E(RBP86) =  -1404.5323783
 C                  4.08706800    0.35899400    1.04085700
 C                  4.94839600    0.72949500    0.00047000
 C                  4.48161300    1.55391000   -1.03854600
 C                  3.15891300    2.00545700   -1.03707600
 C                  2.27936400    1.61428100   -0.00646700
 C                  2.75396600    0.79646300    1.03908900
 H                  4.44918700   -0.26745500    1.86142700
 H                  5.98711900    0.38503100    0.00001300
 H                  5.15538300    1.84682200   -1.84968900
 H                  2.79432200    2.65774100   -1.83633800
 H                  2.08974800    0.53726500    1.86699000
 C                  0.88200800    2.16206600   -0.00548600
 N                 -0.12329500    1.25062900    0.18326100
 O                  0.69147200    3.38451600   -0.18598100
 C                 -1.48010300    1.59891600    0.18782200
 C                 -2.34136700    0.50131900   -0.10239500
 C                 -2.07633600    2.83841100    0.44845800
 C                 -3.76455000    0.62046000   -0.12944400
 C                 -3.48821000    2.96567500    0.42428700
 H                 -1.45791300    3.70552600    0.67322400
 C                 -2.44430900   -1.80054500   -0.61924000
 C                 -4.51003800   -0.55182300   -0.42920200
 C                 -4.32712900    1.89777000    0.14185700
 H                 -3.92077800    3.94805200    0.63682000
 C                 -3.85417300   -1.74690400   -0.67323000
 H                 -1.89014100   -2.72521000   -0.78455700
 H                 -5.60250300   -0.50065900   -0.45869500
 H                 -5.41357300    2.01972200    0.12208900
 H                 -4.40129300   -2.66410600   -0.90156200
 N                 -1.73230100   -0.70260100   -0.35525600
 Co                 0.11639200   -0.64449800   -0.10617200
 O                  0.51714100   -0.56528500   -2.03691200
 O                  0.47074800   -2.45019200   -0.93816600
 C                  0.70264200   -1.84500000   -2.04870400
 O                 -0.21986300   -1.01032300    1.74144600
 O                  1.68125100   -2.23668800    1.80205300
 C                  0.64115800   -1.81048000    2.33681500
 C                  0.24298300   -2.19899800    3.74806500
 H                 -0.30876700   -3.15397500    3.70943500
 H                  1.14465800   -2.35186500    4.35900500
 H                 -0.40851600   -1.44790000    4.21682000
 C                  1.19202800   -2.55648700   -3.26332400
 H                  0.85978500   -3.60394500   -3.25345900
 H                  0.84468200   -2.04951800   -4.17462000
 H                  2.29564400   -2.54437400   -3.26345000
 
45
TS2-bp86   SCF Done:  E(RBP86) =  -1404.5262497
 C                 -3.44180700    0.47001100    0.01609500
 C                 -4.54549000   -0.11773100   -0.61731400
 C                 -4.43703800   -1.40063100   -1.18130400
 C                 -3.22223000   -2.09795500   -1.12483300
 C                 -2.11609100   -1.50624600   -0.50233600
 C                 -2.21250200   -0.22155900    0.10071300
 H                 -3.54602700    1.45264600    0.48782500
 H                 -5.49706400    0.42110400   -0.66648900
 H                 -5.30286400   -1.85464200   -1.67300000
 H                 -3.11907600   -3.08632800   -1.58454000
 H                 -1.87465300   -0.19111200    1.37816000
 C                 -0.76922000   -2.14806300   -0.54110400
 N                  0.20781500   -1.22977600   -0.25471300
 O                 -0.57378600   -3.34259800   -0.85358400
 C                  1.58117800   -1.42129600   -0.38613200
 C                  2.32666600   -0.19919700   -0.33545800
 C                  2.28614000   -2.61646200   -0.57505800
 C                  3.74811100   -0.17597400   -0.47595800
 C                  3.69741500   -2.59227200   -0.70693100
 H                  1.74803900   -3.56241600   -0.62103600
 C                  2.22018900    2.13194200   -0.10536700
 C                  4.38230300    1.09656100   -0.42878700
 C                  4.42664000   -1.41297400   -0.66325100
 H                  4.21913700   -3.54374000   -0.84987600
 C                  3.62209800    2.23989600   -0.24957400
 H                  1.59373100    3.01137500    0.05995900
 H                  5.46969100    1.15939100   -0.53452900
 H                  5.51479400   -1.41633000   -0.77433400
 H                  4.08319300    3.22927800   -0.20784600
 N                  1.60000500    0.95284800   -0.15399500
 Co                -0.29827100    0.56129100    0.13767400
 O                 -0.73241400    1.26436500   -1.66557200
 O                 -0.89073500    2.48403300    0.13318400
 C                 -1.02134400    2.40829400   -1.14448100
 O                  0.25927800    0.36565100    1.99238600
 O                 -1.76471700   -0.31113600    2.69268800
 C                 -0.54994300    0.00964100    2.91959800
 C                 -0.04638300   -0.00065300    4.33729600
 H                 -0.46057600    0.87605000    4.86289600
 H                 -0.40779200   -0.90148500    4.85449400
 H                  1.04936100    0.04722100    4.37041800
 C                 -1.51105600    3.54865000   -1.97253300
 H                 -1.20160000    4.50608300   -1.52961600
 H                 -1.14224000    3.46707500   -3.00464000
 H                 -2.61429900    3.52302900   -1.99659100
 
45
IN3-SET-bp86   SCF Done:  E(RBP86) =  -1404.3469221
 C                 -3.51800400    0.64720500   -2.41466900
 C                 -4.82522500    0.86525900   -1.95387400
 C                 -5.06399000    1.14433800   -0.59671800
 C                 -3.99773200    1.20618500    0.29982000
 C                 -2.67936100    0.98415100   -0.15957700
 C                 -2.44328400    0.70448100   -1.52258400
 H                 -3.33693500    0.43283200   -3.47162400
 H                 -5.66380000    0.81942000   -2.65530100
 H                 -6.08514900    1.31229500   -0.24301200
 H                 -4.16714800    1.42296400    1.35804600
 H                 -1.42548500    0.53692700   -1.88180100
 C                 -1.57909400    1.08410700    0.81066900
 N                 -0.24276400    0.74976000    0.33459200
 O                 -1.68969300    1.40509900    1.98852300
 C                  0.72174800    1.68277600    0.19486700
 C                  2.02629200    1.13394500   -0.07228600
 C                  0.57401300    3.09307000    0.25857500
 C                  3.15868700    1.96413500   -0.26170200
 C                  1.69609600    3.91074200    0.06583600
 H                 -0.40518500    3.53501300    0.45613500
 C                  3.28079600   -0.82169100   -0.32861700
 C                  4.40091900    1.32125300   -0.49804900
 C                  2.96462400    3.37817700   -0.18782200
 H                  1.57175000    4.99517800    0.11825900
 C                  4.45343400   -0.06608200   -0.52626800
 H                  3.28995600   -1.91286400   -0.33901400
 H                  5.30315400    1.91997800   -0.64967900
 H                  3.82390700    4.03866600   -0.32975100
 H                  5.39301700   -0.59465500   -0.69918500
 N                  2.09894300   -0.22596600   -0.11079300
 Co                 0.39100200   -1.04846300    0.25286100
 O                  0.48602400   -1.13421100    2.20485300
 O                 -1.26039500   -1.76765000    1.08640200
 C                 -0.69742600   -1.65071600    2.24006700
 O                  0.12943500   -1.48947300   -1.64452600
 O                  0.99894300   -2.86636200   -0.21661900
 C                  0.62255000   -2.66386400   -1.43348900
 C                  0.76512800   -3.67837500   -2.50780000
 H                  1.72181500   -3.50888800   -3.03180500
 H                  0.77613300   -4.69078300   -2.08113200
 H                 -0.04784100   -3.57708500   -3.24078600
 C                 -1.36013900   -2.04959400    3.50680300
 H                 -1.98873200   -2.93637100    3.34130000
 H                 -0.61349600   -2.24465700    4.28873700
 H                 -2.01099100   -1.22226500    3.83861100
 
45
TS2-SET-bp86   SCF Done:  E(RBP86) =  -1404.2791411  
 C                  0.84124500   -2.04323600    0.16906100
 N                 -0.25056400   -1.14203800    0.07737100
 O                  0.68882200   -3.17938600    0.64094300
 Co                -0.20037500    0.76890300    0.24991500
 C                 -0.12067200    4.18488600   -1.65346000
 H                 -1.15917200    4.47012500   -1.89468200
 H                  0.30003700    4.94989000   -0.98590800
 H                  0.44825400    4.13966500   -2.59245000
 C                 -0.13557600    2.85054100   -0.98024100
 O                 -0.24177900    2.75225700    0.30219700
 O                 -0.08341000    1.75181200   -1.63523500
 O                  1.74371100    0.83273600    0.37554800
 C                  2.50583300    1.03905100    1.48799500
 C                 -1.54302600   -1.64245100   -0.03516400
 C                 -2.55692500   -0.63844500    0.06454800
 C                 -1.95373000   -2.96899000   -0.28474700
 C                 -3.94239100   -0.94747900   -0.03255700
 C                 -3.32432700   -3.27439700   -0.40602300
 H                 -1.21796500   -3.76549300   -0.37961100
 C                 -3.00159300    1.63633600    0.40622200
 C                 -4.86406500    0.11960500    0.12145100
 C                 -4.31048000   -2.30276500   -0.27251500
 H                 -3.61034700   -4.31142600   -0.60091900
 C                 -4.38858700    1.40302400    0.35139400
 H                 -2.59518400    2.63557300    0.56944200
 H                 -5.93752800   -0.08007700    0.05971800
 H                 -5.36980600   -2.56238400   -0.34949900
 H                 -5.06936700    2.24636700    0.48311600
 N                 -2.11239500    0.64102900    0.26127100
 O                  3.67852400    0.70665100    1.53178900
 C                  1.77359800    1.74156500    2.60667000
 H                  1.67475600    2.81011400    2.35748100
 H                  0.75978000    1.33061900    2.73385000
 H                  2.35093400    1.63635700    3.53437100
 C                  2.17455200   -1.58826100   -0.29714400
 C                  2.39129500   -0.30652500   -0.95156900
 C                  3.26561500   -2.43236500   -0.08874700
 C                  3.73641800    0.05318300   -1.35269100
 H                  1.59980900    0.08030000   -1.60318800
 C                  4.55509300   -2.06745000   -0.51601800
 H                  3.10469000   -3.38924800    0.41401600
 C                  4.78391300   -0.82499500   -1.15319400
 H                  3.88508300    1.00927600   -1.86039500
 H                  5.39174500   -2.74783600   -0.33701500
 H                  5.79103400   -0.56268800   -1.48810100

31
1-M06   SCF Done:  E(RM06) =  -801.3323866 
 C                 -3.95042600    1.79947300    0.36362100
 C                 -2.74092100    1.12225000    0.40030100
 C                 -2.67797600   -0.22399900    0.03801800
 C                 -3.84748800   -0.88053200   -0.34398100
 C                 -5.05313600   -0.20003900   -0.38929100
 C                 -5.10648000    1.14294100   -0.03727500
 H                 -3.98924000    2.84634500    0.65491300
 H                 -1.85702800    1.65662300    0.74299700
 H                 -3.79678200   -1.93274300   -0.61364200
 H                 -5.95655400   -0.71988100   -0.69966900
 H                 -6.05285300    1.67812800   -0.06972500
 C                 -1.42092300   -1.02744800    0.05987000
 O                 -1.44985100   -2.25048600    0.09457000
 N                 -0.26765200   -0.30679200    0.02129700
 C                  1.04999900   -0.76190900    0.03749000
 C                  2.04190700    0.26821000   -0.02178800
 C                  1.44676800   -2.07822500    0.10026900
 C                  3.41337600   -0.08579300   -0.01816300
 C                  2.81641000   -2.40864300    0.10445600
 H                  0.70429800   -2.86422400    0.14281000
 C                  2.52667500    2.50366400   -0.14017500
 C                  4.35062300    0.96742600   -0.08218800
 C                  3.78596200   -1.44685900    0.04637900
 H                  3.09392600   -3.45908100    0.15322500
 C                  3.91259700    2.26062000   -0.14328900
 H                  2.15885100    3.52906900   -0.18787500
 H                  5.41336600    0.73049100   -0.08207800
 H                  4.84256500   -1.70783100    0.04794300
 H                  4.60765000    3.09401600   -0.19319200
 N                  1.62080500    1.55568700   -0.08170600
 H                 -0.32324400    0.70389500   -0.07491500
 
22
Co(OAc)3-M06   SCF Done:  E(RM06) =  -831.2169323
 Co                 0.00175500   -0.00833000    0.00680500
 O                 -0.71968700    1.56681800   -0.84956700
 C                 -0.10875400    2.28358800    0.00321000
 C                 -0.14927800    3.75570800   -0.01549100
 H                 -0.10426300    4.14970100    1.00250100
 H                  0.72871800    4.12264600   -0.55935200
 H                 -1.04712400    4.10925800   -0.52617400
 O                  0.56450600    1.62932900    0.86013000
 O                  1.14334200   -1.31095400    0.86349900
 C                  2.04139300   -1.05769100    0.00180800
 O                  1.72068700   -0.17764100   -0.85842300
 C                  3.35370800   -1.72590700   -0.01093100
 H                  3.46054700   -2.29251200   -0.94170000
 H                  4.14622600   -0.97155100    0.00741600
 H                  3.45639000   -2.39824900    0.84231300
 O                 -1.69625600   -0.32486200    0.86347200
 C                 -1.93973300   -1.23087300    0.00565300
 C                 -3.20542700   -1.98379200   -0.01194700
 H                 -3.92599500   -1.44259900   -0.63592100
 H                 -3.05598400   -2.97571600   -0.44381400
 H                 -3.61694200   -2.06029900    0.99691600
 O                 -1.01764200   -1.41543500   -0.84908000
 
15
Co(OAc)2-M06   SCF Done:  E(RM06) =  -602.7802387
 Co                 0.00000000    0.00004900    0.00561700
 O                 -1.62179500   -1.07095200    0.00161600
 O                 -1.61672000    1.08109600    0.00149200
 O                  1.61664500   -1.08108700    0.00154900
 O                  1.62187000    1.07096100    0.00167500
 C                  2.29472000   -0.00763600   -0.00196900
 C                  3.77239700   -0.00082600   -0.00932100
 H                  4.13983600    0.53808100    0.86996500
 H                  4.16905600   -1.01734400   -0.01117000
 H                  4.13113500    0.53785300   -0.89233900
 C                 -2.29472000    0.00759900   -0.00203900
 C                 -3.77239700    0.00069700   -0.00928300
 H                 -4.13968400   -0.53694400    0.87085200
 H                 -4.16910500    1.01719200   -0.01250200
 H                 -4.13122900   -0.53930500   -0.89144500
 
8
HOAc-M06   SCF Done:  E(RM06) =  -229..0476797
 C                  1.37909400   -0.11122200   -0.00045200
 H                  1.66822100   -0.65568100    0.90441300
 H                  1.91311900    0.83852200   -0.04183400
 H                  1.66231000   -0.73410300   -0.85456100
 C                 -0.09035800    0.12091800   -0.00132000
 O                 -0.63671100    1.19746800    0.00019200
 O                 -0.77006400   -1.03103000   -0.00030500
 H                 -1.72186600   -0.83842100    0.00351900
 
17
HOPiv-M06   SCF Done:  E(RM06) =  -346.9250107
 C                  0.56176300   -0.01340900   -0.00001300
 C                 -0.93980900    0.18302400    0.00000300
 O                 -1.60466100   -0.97652900    0.00000400
 O                 -1.51095900    1.24788400   -0.00005900
 C                  0.95851300   -0.79560500    1.25111700
 H                  0.52012800   -1.79866900    1.26434200
 H                  2.04922300   -0.90484000    1.28290500
 H                  0.64832400   -0.27458800    2.16540400
 C                  0.95854600   -0.79612500   -1.25081100
 H                  0.64836000   -0.27549400   -2.16532000
 H                  2.04925900   -0.90536500   -1.28253300
 H                  0.52016300   -1.79919300   -1.26361300
 C                  1.25015700    1.34160100   -0.00025700
 H                  2.33766800    1.20242700   -0.00031100
 H                  0.98752000    1.93053200   -0.88660800
 H                  0.98765200    1.93078000    0.88596600
 H                 -2.55836000   -0.79334400   -0.00001400
 
16
OPiv-M06   SCF Done:  E(RM06) =  -346.4630815
 C                  0.51381000    0.00554800   -0.00000200
 C                 -1.03492100    0.03285600    0.00000100
 O                 -1.60949700   -1.08289800   -0.00002500
 O                 -1.61000200    1.14555700    0.00003600
 C                  0.98406500   -0.73945100    1.24532500
 H                  0.59345700   -1.76303000    1.27051500
 H                  2.08102800   -0.79605200    1.27821300
 H                  0.65178600   -0.23432700    2.16273600
 C                  0.98395000   -0.74110600   -1.24434600
 H                  0.65174400   -0.23712300   -2.16241200
 H                  2.08090100   -0.79789100   -1.27714200
 H                  0.59320200   -1.76466800   -1.26820500
 C                  1.10541400    1.40508300   -0.00098800
 H                  2.20367200    1.36314500   -0.00090200
 H                  0.79319100    1.97490700   -0.88468300
 H                  0.79310200    1.97619100    0.88185000
 
7
OAc-M06   SCF Done:  E(RM06) =  -228.5866268
 O                 -0.70470000    1.14238500    0.00007800
 C                 -0.18730700   -0.00077500   -0.00051300
 C                  1.33667400   -0.04838100   -0.00016800
 H                  1.72693100    0.46535100    0.88666100
 H                  1.72240900   -1.07238500   -0.01337800
 H                  1.72989500    0.49011800   -0.87071200
 O                 -0.80473000   -1.09090300    0.00011100
 
45
IN3-M06   SCF Done:  E(RM06) =  -1403.5150873
 C                  4.00307000    0.43122800    1.07348200
 C                  4.85210100    0.72567800    0.01762800
 C                  4.39130900    1.47697500   -1.06115100
 C                  3.08368200    1.93038300   -1.08324400
 C                  2.21802100    1.61461800   -0.03563500
 C                  2.68608500    0.87357300    1.04797900
 H                  4.36021800   -0.14638900    1.92319500
 H                  5.88169600    0.37538700    0.03349500
 H                  5.05980300    1.71007100   -1.88676700
 H                  2.71709300    2.52445600   -1.91807200
 H                  2.02073400    0.66077200    1.88136100
 C                  0.82139800    2.13149300   -0.07407900
 N                 -0.13841200    1.22558900    0.24974600
 O                  0.60000800    3.29884000   -0.38906900
 C                 -1.49358700    1.54632700    0.24622200
 C                 -2.32848400    0.45771400   -0.08332200
 C                 -2.09782600    2.75143200    0.54238400
 C                 -3.73364600    0.56041600   -0.12201900
 C                 -3.50135700    2.86623000    0.50561100
 H                 -1.49853200    3.61339600    0.81034700
 C                 -2.39361800   -1.80688000   -0.65628200
 C                 -4.45570700   -0.60222100   -0.46118800
 C                 -4.31307000    1.81072500    0.17988300
 H                 -3.94486000    3.82977700    0.74537300
 C                 -3.79285200   -1.77153300   -0.72650400
 H                 -1.83349300   -2.71910800   -0.83697100
 H                 -5.54209200   -0.55832900   -0.50210100
 H                 -5.39502700    1.91479900    0.15129400
 H                 -4.32482500   -2.68197800   -0.98275700
 N                 -1.70745300   -0.72148200   -0.36089400
 Co                 0.13277100   -0.63877000   -0.08678900
 O                  0.52536200   -0.49928700   -1.98888600
 O                  0.51030500   -2.38475200   -0.95020700
 C                  0.72531600   -1.75633400   -2.03023200
 O                 -0.21198500   -1.08065600    1.70666400
 O                  1.78431700   -2.07127600    1.82860700
 C                  0.70650700   -1.76058200    2.32430300
 C                  0.32397400   -2.13138000    3.72717700
 H                 -0.57424700   -2.75759600    3.71723500
 H                  1.13754900   -2.66994000    4.21772900
 H                  0.08263400   -1.23118800    4.30179800
 C                  1.20997000   -2.42642300   -3.25213700
 H                  0.87641300   -3.46598200   -3.27749100
 H                  0.87516800   -1.89169700   -4.14374800
 H                  2.30623500   -2.42001400   -3.24271500
 
45
TS2-M06   SCF Done:  E(RM06) =  -1403.4982992
 C                 -3.42140500    0.41362600    0.24830400
 C                 -4.50900400   -0.05729100   -0.47357300
 C                 -4.39013800   -1.21571000   -1.23690000
 C                 -3.18764300   -1.91049600   -1.28798200
 C                 -2.10234100   -1.43585400   -0.57036400
 C                 -2.20587100   -0.27517600    0.21712400
 H                 -3.52183600    1.30571300    0.86518200
 H                 -5.45779700    0.47364400   -0.44078100
 H                 -5.24510000   -1.57671800   -1.80415900
 H                 -3.08353900   -2.80317500   -1.90144700
 H                 -1.77093600   -0.43163900    1.42163600
 C                 -0.75815900   -2.05755300   -0.69512400
 N                  0.20139700   -1.19297500   -0.28594700
 O                 -0.57000400   -3.17917900   -1.16238400
 C                  1.56693000   -1.34509100   -0.47571500
 C                  2.28403200   -0.12259000   -0.39034200
 C                  2.27670200   -2.49992500   -0.73932800
 C                  3.68118200   -0.06687100   -0.56480500
 C                  3.67440700   -2.44501400   -0.91030600
 H                  1.76113000   -3.44989100   -0.81241700
 C                  2.14197700    2.16912700   -0.04130800
 C                  4.29040300    1.20271700   -0.46617300
 C                  4.37363900   -1.26903900   -0.82979000
 H                  4.20480100   -3.37302500   -1.11226700
 C                  3.52853200    2.31109200   -0.20949800
 H                  1.50924800    3.02519400    0.18239900
 H                  5.36804300    1.28526700   -0.59409700
 H                  5.45233300   -1.24093200   -0.96718000
 H                  3.97269900    3.29782100   -0.12446600
 N                  1.55238800    0.99834800   -0.13825000
 Co                -0.31090500    0.55226500    0.20483500
 O                 -0.82988500    1.28892800   -1.52738400
 O                 -0.93958500    2.43491000    0.29080300
 C                 -1.12935200    2.38668000   -0.96082200
 O                  0.31043100    0.30670000    2.00971200
 O                 -1.50359000   -0.76875600    2.68896700
 C                 -0.36099300   -0.29121000    2.89819600
 C                  0.24074900   -0.43764500    4.25426100
 H                 -0.47224800   -0.09344400    5.00886400
 H                  0.42995700   -1.49951400    4.44384900
 H                  1.17597600    0.11678300    4.34119800
 C                 -1.71113100    3.51204500   -1.72101400
 H                 -1.50121000    4.46426000   -1.22892000
 H                 -1.33832200    3.51856800   -2.74786000
 H                 -2.79929600    3.37657600   -1.75745900
 
45
IN3-SET-M06   SCF Done:  E(RM06) =  -1403.3242707
 C                 -3.43198400    0.63228100   -2.41012700
 C                 -4.73774000    0.85330200   -1.98987100
 C                 -5.01459000    1.11370700   -0.65090300
 C                 -3.98487800    1.15189700    0.26931300
 C                 -2.66894300    0.93077300   -0.14918200
 C                 -2.39407400    0.67017000   -1.49342800
 H                 -3.22243000    0.42991000   -3.45723400
 H                 -5.54938300    0.82384400   -2.71327100
 H                 -6.03838500    1.28644700   -0.32931700
 H                 -4.18382900    1.35368800    1.31898100
 H                 -1.37291600    0.49777600   -1.82395800
 C                 -1.60901400    0.99826900    0.85481200
 N                 -0.27422800    0.71873200    0.39320500
 O                 -1.75947600    1.24546800    2.02594200
 C                  0.63999000    1.66172100    0.26089700
 C                  1.96074000    1.16993300   -0.01974300
 C                  0.44046600    3.06016800    0.34958900
 C                  3.03885300    2.04006300   -0.19858800
 C                  1.51520200    3.91451100    0.16702600
 H                 -0.55165000    3.45234900    0.55909900
 C                  3.27804500   -0.70581100   -0.31951500
 C                  4.29533800    1.46168700   -0.45504000
 C                  2.79164500    3.43608100   -0.10065300
 H                  1.35373000    4.98614700    0.23656100
 C                  4.40842100    0.09317900   -0.51234400
 H                  3.33443500   -1.79029800   -0.35309900
 H                  5.16194600    2.10184300   -0.60093000
 H                  3.62069500    4.12611400   -0.23705900
 H                  5.36250000   -0.38689400   -0.70316300
 N                  2.08967700   -0.16995700   -0.08119800
 Co                 0.41732200   -1.06651900    0.24783700
 O                  0.45507000   -1.19491700    2.16944000
 O                 -1.19065100   -1.86062200    0.97305100
 C                 -0.68602100   -1.75653000    2.13674300
 O                  0.21151400   -1.42847700   -1.63173200
 O                  1.09092800   -2.80658200   -0.25273500
 C                  0.74494300   -2.56938100   -1.45312900
 C                  0.98610600   -3.51383500   -2.55446700
 H                  1.97602400   -3.30542200   -2.97799500
 H                  0.98124100   -4.54188900   -2.18656300
 H                  0.24210200   -3.38222800   -3.34310500
 C                 -1.38061100   -2.21114800    3.35068200
 H                 -2.00254400   -3.08173500    3.13087000
 H                 -0.66320900   -2.43779600    4.14186700
 H                 -2.03459900   -1.40243200    3.69848400
 
45
TS2-SET-M06   SCF Done:  E(RM06) =  -1403.2690329
 C                  0.91421000   -1.99026000    0.25899500
 N                 -0.19040300   -1.13487200    0.07588200
 O                  0.81382000   -3.03033000    0.87326000
 Co                -0.19717000    0.76810900    0.30224200
 C                 -0.48685800    4.41011400   -1.23932900
 H                 -1.53497900    4.70699000   -1.11169100
 H                  0.11518700    5.03726000   -0.57668500
 H                 -0.20344400    4.58175100   -2.27970600
 C                 -0.35091200    2.96830400   -0.88195900
 O                 -0.32419300    2.67507300    0.37077400
 O                 -0.30641400    2.06995300   -1.73650000
 O                  1.72708900    0.93068400    0.29294100
 C                  2.49486000    1.07108400    1.36111800
 C                 -1.43328700   -1.67565100   -0.05712600
 C                 -2.49053000   -0.72686700    0.04670200
 C                 -1.76654500   -3.00898800   -0.32928200
 C                 -3.83633700   -1.10465600   -0.07418100
 C                 -3.10378400   -3.38099100   -0.46513300
 H                 -0.99038800   -3.75731700   -0.44347600
 C                 -3.04351900    1.49036400    0.40545800
 C                 -4.80601300   -0.09572600    0.07014500
 C                 -4.12753400   -2.46595400   -0.33441100
 H                 -3.33672200   -4.42022900   -0.67908500
 C                 -4.40624800    1.19563100    0.31301500
 H                 -2.69207600    2.50197200    0.59254200
 H                 -5.86014300   -0.35083800   -0.01171900
 H                 -5.16612700   -2.77222700   -0.43463200
 H                 -5.12808900    1.99702600    0.43072900
 N                 -2.11659800    0.55321200    0.27373700
 O                  3.69716100    0.93273000    1.30841000
 C                  1.77195400    1.44969500    2.62129900
 H                  1.54503000    2.52136700    2.59384600
 H                  0.81869100    0.91412600    2.72168800
 H                  2.40792100    1.24614800    3.48485300
 C                  2.21446300   -1.55218400   -0.29986800
 C                  2.33453700   -0.41772300   -1.16079000
 C                  3.34514800   -2.24614700    0.04814000
 C                  3.61785000   -0.02333200   -1.63835100
 H                  1.46476900   -0.05514700   -1.70160300
 C                  4.60114900   -1.85969300   -0.45360000
 H                  3.26737200   -3.09888100    0.71635800
 C                  4.72923300   -0.75163200   -1.29793000
 H                  3.68442100    0.83893800   -2.29462300
 H                  5.48327600   -2.42569700   -0.16679300
 H                  5.70717300   -0.46976000   -1.67642500
 
 
 
 
 
 
 
 
 
 
 
        
  
 
 
 
 
 
 
 
 
                      
          
                                                                                                                      