22
1a   SCF Done:  E(RM06) =  -437.949093459 
 C                 -4.34161100    1.30030800   -0.00007100
 C                 -2.96174600    1.06732000   -0.00006500
 C                 -2.48717600   -0.24922900   -0.00005900
 C                 -3.39373500   -1.31976600   -0.00005900
 C                 -4.76187800   -1.07149600   -0.00006500
 C                 -5.24668200    0.24159300   -0.00007100
 H                 -4.70243900    2.32561400   -0.00007600
 H                 -2.27830800    1.90886100   -0.00006800
 H                 -3.00002300   -2.33146800   -0.00005500
 H                 -5.45513100   -1.90852100   -0.00006500
 H                 -6.31578400    0.43246300   -0.00007500
 O                 -1.16321200   -0.59829100   -0.00005700
 C                 -0.18590300    0.43186900   -0.00000900
 H                 -0.30371400    1.06941900    0.88912000
 H                 -0.30365400    1.06944700   -0.88912500
 C                  1.18194800   -0.25377800    0.00001900
 H                  1.25641700   -0.89787100   -0.88214400
 H                  1.25630700   -0.89800700    0.88209300
 C                  2.30242000    0.77165400    0.00016900
 H                  2.30730300    1.39859000    0.89212800
 H                  2.30730700    1.39885200   -0.89160700
 Br                 4.11153100   -0.12262600    0.00004600

28
2a   SCF Done:  E(RM06) =  -466.641074990   
C                 -0.07199200    1.30280100   -0.00016500
C                  1.32150800    1.38497600   -0.00015500
C                  2.12682500    0.23749700    0.00000900
C                  1.46885900   -1.00677600    0.00018500
C                  0.08263200   -1.08448200    0.00017700
C                 -0.72950800    0.06649700   -0.00000300
H                 -0.64195300    2.22548800   -0.00030100
H                  1.79484400    2.36466200   -0.00028700
H                  2.04799100   -1.92596500    0.00034200
H                 -0.37915700   -2.06818700    0.00031900
C                 -2.26164300   -0.07186900   -0.00000200
C                 -2.70881400   -0.84769600   -1.26223900
H                 -2.26841300   -1.84955200   -1.30240800
H                 -3.79977800   -0.96209300   -1.27350200
H                 -2.41306500   -0.31605600   -2.17391400
C                 -2.70884300   -0.84728500    1.26247500
H                 -2.41314300   -0.31533000    2.17398300
H                 -3.79980500   -0.96170800    1.27373700
H                 -2.26841500   -1.84911500    1.30299600
C                 -2.97279800    1.29489800   -0.00023300
H                 -2.72104300    1.88632400    0.88759500
H                 -2.72097700    1.88606100   -0.88821800
H                 -4.05865900    1.14612500   -0.00024900
C                  3.59057800    0.38344000   -0.00000600
H                  3.93992200    1.41634200   -0.00000200
C                  4.50989600   -0.59089100   -0.00003900
H                  4.25125500   -1.64645300   -0.00006600
H                  5.57019600   -0.35720600   -0.00004800
 
1
Zn   SCF Done:  E(RM06) =  -227.202842105
Zn                 0.00000000    0.00000000    0.00000000
 
42
2LFeOAc   SCF Done:  E(UM06) =  -1080.92163699
 C                 -0.74165800    3.44886600   -0.00225100
 C                 -2.03779300    2.85885200    0.00325000
 C                 -2.11986000    1.45198100    0.00399300
 C                 -0.92022900    0.69865000   -0.00061700
 C                  0.38315400    2.62891600   -0.00649500
 C                 -3.34127900    0.68461000    0.00890100
 C                 -0.92051100   -0.69829600   -0.00065100
 C                 -2.12044200   -1.45115200    0.00382300
 C                 -3.34155400   -0.68329500    0.00883300
 C                 -2.03892900   -2.85805600    0.00296400
 C                 -0.74302900   -3.44858600   -0.00224300
 C                  0.38210800   -2.62907900   -0.00639000
 H                 -4.29045800    1.21145500    0.01270800
 H                  1.38102300    3.05834100   -0.01073300
 H                 -4.29094400   -1.20975900    0.01270500
 H                  1.37980900   -3.05889600   -0.01048500
 C                 -3.29608900   -3.69501400    0.00762600
 H                 -3.91167500   -3.49224700    0.89400700
 H                 -3.92273100   -3.48530200   -0.86926000
 H                 -3.07678800   -4.76410000    0.00205300
 C                 -0.54224700   -4.94690800   -0.00344000
 H                 -0.98585100   -5.42311300    0.88044900
 H                 -0.99179000   -5.42252800   -0.88464700
 H                  0.52398300   -5.19394700   -0.00714300
 C                 -3.29462100    3.69630700    0.00783500
 H                 -3.91862800    3.49087200   -0.87198700
 H                 -3.91302900    3.48974400    0.89132100
 H                 -3.07486700    4.76531500    0.00782100
 C                 -0.54028400    4.94710900   -0.00364200
 H                 -0.99037700    5.42288500   -0.88447500
 H                 -0.98295900    5.42350900    0.88061600
 H                  0.52604000    5.19372200   -0.00820600
 N                  0.33609900    1.27803200   -0.00565500
 N                  0.33558100   -1.27818000   -0.00563500
 Fe                 1.77542600   -0.00036500   -0.01116100
 C                  5.60178400   -0.00101400    0.04052300
 H                  5.99671000   -0.90084300   -0.43636000
 H                  5.92248700    0.00039000    1.08934400
 H                  5.99697900    0.89746700   -0.43870000
 C                  4.09945700   -0.00079700   -0.00697400
 O                  3.43470400    1.09177600   -0.01316400
 O                  3.43434000   -1.09315000   -0.01309800

42
4LFeOAc   SCF Done:  E(UM06) =  -1080.94911867
 C                  0.70290900    3.47466200   -0.00109100
 C                  2.00924100    2.88854000    0.00199600
 C                  2.10375100    1.48756600    0.00296000
 C                  0.91282800    0.71228100    0.00099900
 C                 -0.40889500    2.64417200   -0.00269800
 C                  3.33488700    0.73341200    0.00541900
 C                  0.93479200   -0.68314300    0.00097400
 C                  2.15190100   -1.42773000    0.00316000
 C                  3.35771100   -0.63231100    0.00553600
 C                  2.08154500   -2.83081400    0.00231500
 C                  0.78837300   -3.44452200   -0.00119200
 C                 -0.34428800   -2.64222800   -0.00308100
 H                  4.27698900    1.27291300    0.00705500
 H                 -1.41213500    3.06246300   -0.00504100
 H                  4.32073200   -1.13185100    0.00712500
 H                 -1.33737700   -3.08476000   -0.00575100
 C                  3.30527200   -3.71181900    0.00410300
 H                  3.32584400   -4.36424200   -0.87919900
 H                  4.23762700   -3.14520200    0.01303100
 H                  3.31545400   -4.37485700    0.87953100
 C                  0.63124500   -4.94545200   -0.00284900
 H                  1.09866400   -5.40889800   -0.88220100
 H                  1.09166300   -5.41016800    0.87955500
 H                 -0.42665900   -5.22711400   -0.00718800
 C                  3.25855400    3.73793400    0.00378300
 H                  3.88165200    3.53910500    0.88601600
 H                  3.88371400    3.53972500   -0.87715000
 H                  3.02789200    4.80479500    0.00387900
 C                  0.49255200    4.97062800   -0.00263700
 H                  0.93333400    5.45255800    0.88023000
 H                  0.93705300    5.45125200   -0.88434400
 H                 -0.57567000    5.21041900   -0.00507000
 N                 -0.34716600    1.29324900   -0.00152900
 N                 -0.31168100   -1.29438300   -0.00186900
 Fe                -1.78000600   -0.01877600   -0.00617200
 C                 -5.61962500   -0.07329200    0.02973600
 H                 -5.99952200   -0.98038300   -0.44581300
 H                 -6.02441900    0.81661100   -0.45773000
 H                 -5.95005500   -0.07046100    1.07566300
 C                 -4.11788900   -0.05239600   -0.01072300
 O                 -3.46305200    1.04596900   -0.01379400
 O                 -3.43218300   -1.13205700   -0.01353000

42
6LFeOAc   SCF Done:  E(UM06) =  -1080.95681305
 C                  0.90998600    3.47409100   -0.00020500
 C                  2.17207100    2.80554800    0.00099300
 C                  2.18167400    1.39923600    0.00096100
 C                  0.94659100    0.68485400   -0.00018000
 C                 -0.24521200    2.70703200   -0.00120600
 C                  3.38330200    0.60390300    0.00201700
 C                  0.91284500   -0.72307000   -0.00034200
 C                  2.11221500   -1.49599100    0.00061300
 C                  3.35066900   -0.75949300    0.00185900
 C                  2.03472500   -2.90010500    0.00039400
 C                  0.74217700   -3.50726000   -0.00057700
 C                 -0.37500100   -2.68528800   -0.00145500
 H                  4.34412400    1.10839500    0.00297500
 H                 -1.22060200    3.18831500   -0.00212500
 H                  4.28620100   -1.30951400    0.00278100
 H                 -1.37249400   -3.11873500   -0.00222000
 C                  3.29437500   -3.73458300    0.00146900
 H                  3.91782300   -3.52729500   -0.87821400
 H                  3.91352900   -3.53147900    0.88520700
 H                  3.07457100   -4.80354900   -0.00159700
 C                  0.54869800   -5.00517700   -0.00069000
 H                  0.99639100   -5.48154900   -0.88294800
 H                  0.99568500   -5.48157900    0.88190100
 H                 -0.51698900   -5.25609300   -0.00113800
 C                  3.47057500    3.57811400    0.00220200
 H                  4.08092000    3.34294200    0.88418900
 H                  4.08217600    3.34357100   -0.87908700
 H                  3.30304700    4.65655000    0.00246900
 C                  0.78843700    4.97957000   -0.00040500
 H                  1.25697700    5.43408200    0.88251700
 H                  1.25874400    5.43398600   -0.88243200
 H                 -0.26413700    5.28073400   -0.00147500
 N                 -0.27003200    1.35695100   -0.00118200
 N                 -0.33464000   -1.33596700   -0.00144700
 Fe                -1.85116200    0.04790600   -0.00256300
 C                 -5.79119700    0.12426100    0.00960900
 H                 -6.21141800   -0.87750500   -0.09060100
 H                 -6.14662300    0.76724500   -0.80154300
 H                 -6.12921200    0.57208000    0.95071500
 C                 -4.28533600    0.08076400   -0.00303600
 O                 -3.61450000    1.16912000   -0.00736800
 O                 -3.65992200   -1.03055300    0.00031000
  
64
2IN1   SCF Done:  E(UM06) =  -1518.87629448
 C                 -1.89220800    3.25677900    1.62894200
 C                 -2.62821400    3.65117100    0.47370900
 C                 -3.22854200    2.64137500   -0.30457900
 C                 -3.06910800    1.29020900    0.10576600
 C                 -1.78918000    1.90907600    1.95213200
 C                 -4.00763500    2.83397600   -1.50495100
 C                 -3.62803700    0.22322400   -0.60371300
 C                 -4.39030400    0.41825200   -1.78089900
 C                 -4.55302700    1.78956900   -2.19808300
 C                 -4.92089100   -0.70642800   -2.44269200
 C                 -4.65944900   -1.99054300   -1.88356900
 C                 -3.89994000   -2.08851000   -0.72255700
 H                 -4.16895900    3.84065300   -1.87585800
 H                 -1.23061400    1.58827300    2.82707300
 H                 -5.12916000    1.99870000   -3.09412000
 H                 -3.68763700   -3.05731700   -0.27939500
 C                 -5.73779900   -0.53552100   -3.70140500
 H                 -5.16660600   -0.02126700   -4.48561200
 H                 -6.06367100   -1.49305600   -4.11157200
 H                 -6.63880400    0.06562000   -3.51942400
 C                 -5.18169200   -3.26246200   -2.51178300
 H                 -6.27789500   -3.27526000   -2.56770300
 H                 -4.80588600   -3.40198100   -3.53368400
 H                 -4.87360700   -4.13552700   -1.92810000
 C                 -2.73161700    5.11671400    0.13395200
 H                 -1.73939300    5.55654700   -0.03436900
 H                 -3.32762300    5.30361300   -0.76066900
 H                 -3.18748200    5.68374500    0.95642100
 C                 -1.21831600    4.27741400    2.51394400
 H                 -0.47506000    4.87007000    1.96434100
 H                 -1.93728200    4.98950800    2.94052700
 H                 -0.70166400    3.79119700    3.34721300
 N                 -2.35395400    0.91807000    1.22964600
 N                 -3.37717900   -1.02662500   -0.06710000
 Fe                -2.31582400   -0.98298100    1.53390600
 C                  9.71715600    0.82669000    0.38515700
 C                  8.34719400    0.73553700    0.60468300
 C                  7.51682900    0.16436600   -0.37138200
 C                  8.07003500   -0.31363100   -1.56492700
 C                  9.45064400   -0.21451200   -1.77053000
 C                 10.27993100    0.35213800   -0.80540100
 H                 10.35056100    1.27128400    1.14831500
 H                  7.89353300    1.09863100    1.52170700
 H                  7.44620000   -0.75903400   -2.33154300
 H                  9.87263600   -0.58800100   -2.70002800
 H                 11.35028000    0.42461100   -0.97444000
 O                  6.18488000    0.12228200   -0.06030900
 C                  5.27937800   -0.43362100   -1.00359400
 H                  5.54252700   -1.48147200   -1.21247400
 H                  5.32961500    0.12194500   -1.95209100
 C                  3.88109300   -0.33702500   -0.39130000
 H                  3.87115100   -0.87908400    0.56013300
 C                  2.83277900   -0.90670100   -1.33189000
 H                  2.97781600   -1.96872400   -1.53403600
 H                  3.66124000    0.71284100   -0.17081000
 C                 -0.80677600   -3.44894900    4.03988000
 H                 -1.39204200   -4.36999400    4.08543300
 H                 -0.71772200   -2.99634300    5.03015700
 H                  0.20100500   -3.69774900    3.68589600
 C                 -1.43086300   -2.47860500    3.07642600
 O                 -2.12728700   -2.88282400    2.08295800
 O                 -1.26054300   -1.21730600    3.20072600
 Br                 0.98863400   -0.78037400   -0.53322200
 H                  2.76667600   -0.35906200   -2.27292800

64
4IN1   SCF Done:  E(UM06) =  -1518.92576240
 C                 -0.87394400    3.39615100   -0.38828200
 C                  0.35172800    3.82807700   -0.95179900
 C                  1.50816300    3.05816900   -0.69374900
 C                  1.40141600    1.89221200    0.11003100
 C                 -0.88440800    2.23886400    0.38927000
 C                  2.81773700    3.38076200   -1.19663600
 C                  2.53302400    1.09239200    0.39798000
 C                  3.81870300    1.42591500   -0.10421700
 C                  3.90933000    2.61012700   -0.91739700
 C                  4.92010800    0.59929800    0.21265000
 C                  4.68602300   -0.53419100    1.02967800
 C                  3.39052200   -0.78426100    1.47744000
 H                  2.93896300    4.26421900   -1.81497100
 H                 -1.81526700    1.89222500    0.83140800
 H                  4.87552800    2.89745700   -1.31916500
 H                  3.19024200   -1.65020200    2.10396800
 C                  6.29758100    0.93131500   -0.31042200
 H                  6.64840000    1.90200100    0.06461100
 H                  7.03646600    0.18343900   -0.01792800
 H                  6.30798600    0.99088200   -1.40624700
 C                  5.78765500   -1.48617900    1.43471200
 H                  6.26212700   -1.95953600    0.56574500
 H                  6.58072900   -0.98143600    2.00078400
 H                  5.39218700   -2.28667200    2.06760900
 C                  0.44028200    5.07213100   -1.80369300
 H                  1.11809300    5.81438500   -1.36208400
 H                  0.82485500    4.84612700   -2.80659700
 H                 -0.53179000    5.55189300   -1.92793600
 C                 -2.17328600    4.13935100   -0.59739200
 H                 -2.12912800    5.16202000   -0.20151400
 H                 -2.43496600    4.21529700   -1.66017800
 H                 -2.99849200    3.62524300   -0.09571100
 N                  0.20052300    1.48263800    0.65225100
 N                  2.31964100   -0.01826300    1.18886000
 Fe                 0.35992500   -0.24574200    1.74823400
 C                  0.64783900   -4.87768800   -1.62001700
 C                 -0.38457700   -3.95552100   -1.41457900
 C                 -0.49514600   -2.84516100   -2.26108500
 C                  0.42535800   -2.67096600   -3.30621700
 C                  1.44469400   -3.59714000   -3.49763800
 C                  1.56458300   -4.70858300   -2.65507100
 H                  0.72583900   -5.73606900   -0.95759500
 H                 -1.08682400   -4.11243400   -0.60387300
 H                  0.31868600   -1.80301300   -3.94959200
 H                  2.15125000   -3.45074200   -4.31058600
 H                  2.36176400   -5.43041300   -2.80717400
 O                 -1.45878600   -1.88140700   -2.15536800
 C                 -2.41280600   -1.98410800   -1.10322000
 H                 -1.90803300   -2.02957100   -0.13024100
 H                 -3.01189800   -2.89915200   -1.22679400
 C                 -3.29498100   -0.73641100   -1.17405500
 H                 -3.82299200   -0.71118900   -2.13320500
 H                 -2.64839400    0.14604800   -1.12906500
 C                 -4.27596600   -0.72297500   -0.01482000
 H                 -3.77453500   -0.70185700    0.95230200
 H                 -4.99974800   -1.53746200   -0.05530500
 Br                -5.41855100    0.94926400   -0.04486000
 O                  0.12011600   -1.80372300    3.13849200
 C                 -1.14477900   -1.75519400    2.99678100
 O                 -1.65434900   -0.92668000    2.17011700
 C                 -2.03624600   -2.64644700    3.82772400
 H                 -1.48704600   -3.52155300    4.18065000
 H                 -2.38507200   -2.08104400    4.70024000
 H                 -2.91632700   -2.94962000    3.25489400  
 
64
6IN1   SCF Done:  E(UM06) =  -1518.92842425
 C                 -1.07427800   -3.47120900    0.07276700
 C                  0.14370800   -3.96123800    0.62479100
 C                  1.31029800   -3.19224200    0.46220900
 C                  1.24434300   -1.95047500   -0.24030800
 C                 -1.04854700   -2.26151600   -0.61330900
 C                  2.60235300   -3.57235300    0.97009800
 C                  2.38120400   -1.13518600   -0.40979300
 C                  3.65171000   -1.52227400    0.10973100
 C                  3.70395900   -2.78558400    0.80298800
 C                  4.76670500   -0.68375100   -0.07197100
 C                  4.57860600    0.54265200   -0.78398900
 C                  3.31411800    0.84658400   -1.25765000
 H                  2.70302300   -4.51390100    1.50035900
 H                 -1.96222000   -1.87414000   -1.05860400
 H                  4.65543600   -3.12115700    1.20307900
 H                  3.14835900    1.77269800   -1.80338000
 C                  6.12012200   -1.07961700    0.46860700
 H                  6.48413800   -2.01093000    0.01312700
 H                  6.87338900   -0.31261100    0.27963400
 H                  6.09266500   -1.24803200    1.55335300
 C                  5.70671100    1.51417200   -1.03805200
 H                  6.15217800    1.88571600   -0.10558900
 H                  6.51910000    1.06393400   -1.62389500
 H                  5.34647900    2.38481700   -1.59550500
 C                  0.19773400   -5.27831800    1.36428100
 H                  0.85784100   -5.99562200    0.85876000
 H                  0.58386400   -5.15369300    2.38396600
 H                 -0.78669100   -5.74233300    1.44306000
 C                 -2.38534700   -4.21006000    0.20199500
 H                 -2.35329000   -5.20147100   -0.26916300
 H                 -2.67171800   -4.36154800    1.25079800
 H                 -3.19428800   -3.64739100   -0.27500100
 N                  0.05011300   -1.50336100   -0.78740700
 N                  2.22160800    0.06127700   -1.10308900
 Fe                 0.28579600    0.33571300   -1.69304300
 C                  0.95388600    4.84490400    1.90036500
 C                 -0.11204600    3.96291800    1.68533100
 C                  0.05507800    2.60074300    1.96393800
 C                  1.28698500    2.13178000    2.44641000
 C                  2.33600800    3.02110800    2.65253700
 C                  2.17690500    4.38601800    2.38328100
 H                  0.81481200    5.90115500    1.68353300
 H                 -1.05263600    4.34518400    1.30600900
 H                  1.39654800    1.07010300    2.64486900
 H                  3.28545900    2.64511200    3.02431900
 H                  2.99787100    5.07828000    2.54653800
 O                 -0.91354600    1.64824700    1.79260800
 C                 -2.18968800    2.05487000    1.30986200
 H                 -2.08615600    2.47444000    0.30042900
 H                 -2.61547100    2.82636100    1.96814200
 C                 -3.08286300    0.81277900    1.27958800
 H                 -3.31423800    0.49182200    2.30043000
 H                 -2.53425800    0.00215000    0.79152500
 C                 -4.35411500    1.10634300    0.50118200
 H                 -4.14550500    1.31741400   -0.54660400
 H                 -4.95508000    1.90556100    0.93687800
 Br                -5.58618900   -0.49406700    0.47174000
 O                 -0.02587500    1.55843400   -3.38612000
 C                 -1.21942600    1.75984900   -2.99378400
 O                 -1.60434700    1.24519300   -1.88506700
 C                 -2.15887000    2.61094800   -3.80958300
 H                 -1.99419400    2.43525300   -4.87642500
 H                 -3.19837400    2.40660000   -3.54323000
 H                 -1.94454100    3.66855700   -3.61022000
 
64
2TS1   SCF Done:  E(UM06) =  -1518.86820657
 C                 -1.65317600    3.33567800    1.56435900
 C                 -2.41937300    3.70317300    0.43698400
 C                 -3.01791100    2.67066300   -0.32761000
 C                 -2.81295000    1.33354500    0.08967600
 C                 -1.50733600    1.98222200    1.88803900
 C                 -3.82521800    2.84619500   -1.50927400
 C                 -3.36122200    0.24013700   -0.61903200
 C                 -4.14440000    0.42517400   -1.77778400
 C                 -4.35640000    1.78785200   -2.19240800
 C                 -4.65383500   -0.72010900   -2.43859700
 C                 -4.34561400   -1.98581300   -1.89876300
 C                 -3.55180800   -2.06312400   -0.74588200
 H                 -4.01842100    3.84827200   -1.87584200
 H                 -0.91293500    1.67398300    2.74295700
 H                 -4.95334100    1.98040100   -3.07781800
 H                 -3.28886100   -3.02505700   -0.31625800
 C                 -5.49291100   -0.56325500   -3.68347000
 H                 -4.93550000   -0.04572100   -4.47459800
 H                 -5.81598300   -1.52475300   -4.08511300
 H                 -6.39378700    0.03152800   -3.48528200
 C                 -4.83356500   -3.27524800   -2.51890700
 H                 -5.92881600   -3.32377600   -2.55523500
 H                 -4.46780700   -3.39732200   -3.54568900
 H                 -4.48465200   -4.13684000   -1.94227700
 C                 -2.56389300    5.16316100    0.08840200
 H                 -1.58411800    5.61720300   -0.10815400
 H                 -3.18657300    5.33238000   -0.79084300
 H                 -3.00753900    5.72415900    0.92078000
 C                 -0.97776400    4.37071700    2.43032900
 H                 -0.26419000    4.97518500    1.85609500
 H                 -1.70182100    5.06708900    2.87262900
 H                 -0.42774200    3.89788400    3.24901500
 N                 -2.06378500    0.99057700    1.18137800
 N                 -3.05920100   -0.99311400   -0.10845400
 Fe                -1.87630100   -0.93760500    1.44252400
 C                  9.32260100    0.91208000    0.23121100
 C                  7.95837200    0.77897400    0.46355000
 C                  7.13617600    0.16356500   -0.49446000
 C                  7.69896300   -0.31548600   -1.68476400
 C                  9.07358300   -0.17398300   -1.90343200
 C                  9.89232700    0.43630300   -0.95571600
 H                  9.94680400    1.39044900    0.98181700
 H                  7.50022800    1.14184900    1.37857700
 H                  7.08331400   -0.79420200   -2.43759300
 H                  9.50030800   -0.54939500   -2.83029000
 H                 10.95849200    0.54112100   -1.13501700
 O                  5.81365500    0.08236400   -0.17277800
 C                  4.91379100   -0.52980400   -1.09840800
 H                  5.22109800   -1.56811700   -1.28916800
 H                  4.93575300    0.01139200   -2.05540100
 C                  3.51034600   -0.48607900   -0.48231800
 H                  3.54056500   -1.00739200    0.48174200
 C                  2.47867100   -1.10581200   -1.37965100
 H                  2.50953200   -2.18495100   -1.50752800
 H                  3.25695600    0.56004800   -0.27354700
 C                 -0.66015000   -3.31905800    4.17206900
 H                 -1.27664500   -4.21854900    4.23608400
 H                 -0.58950500   -2.82608600    5.14439300
 H                  0.34963700   -3.61443300    3.86248900
 C                 -1.21454600   -2.37492100    3.14463900
 O                 -1.86742100   -2.80185000    2.13100700
 O                 -1.01597400   -1.11387300    3.22351300
 Br                 0.33950100   -0.95360700   -0.19792500
 H                  2.19908300   -0.55823100   -2.27629200

64
4TS1   SCF Done:  E(UM06) =  -1518.91364335
 C                  2.39621200    3.70190400   -0.24911900
 C                  3.77640600    3.44760400   -0.14958400
 C                  4.20321900    2.09686600   -0.09408100
 C                  3.22831900    1.06660200   -0.14116600
 C                  1.51556700    2.61074500   -0.28464800
 C                  5.58069000    1.69792100    0.00700600
 C                  3.61299800   -0.30704400   -0.08395100
 C                  4.97757600   -0.67737200    0.02402100
 C                  5.94728200    0.38422600    0.06295600
 C                  5.31351200   -2.05362900    0.09200800
 C                  4.26560200   -2.99423400    0.04779800
 C                  2.95049100   -2.52773300   -0.06679100
 H                  6.34934600    2.46287600    0.04180000
 H                  0.44518700    2.78497300   -0.36383000
 H                  6.99962400    0.13229800    0.14195400
 H                  2.12408400   -3.23254400   -0.11529500
 C                  6.75833600   -2.47634600    0.20920400
 H                  7.21781300   -2.08249500    1.12514800
 H                  6.86593900   -3.56191400    0.23016300
 H                  7.35480100   -2.10287900   -0.63293600
 C                  4.49968200   -4.48567600    0.11535600
 H                  5.12658200   -4.84157000   -0.71172400
 H                  4.99569400   -4.78047000    1.04844100
 H                  3.55011300   -5.02683800    0.06376300
 C                  4.79010900    4.56612200   -0.10379300
 H                  5.38508000    4.52848500    0.81749900
 H                  5.49475800    4.50197000   -0.94270800
 H                  4.31691200    5.54818400   -0.14810800
 C                  1.82128000    5.09763200   -0.32165800
 H                  2.06610600    5.68950300    0.56906100
 H                  2.19501600    5.65096900   -1.19208000
 H                  0.73057200    5.06074100   -0.40062800
 N                  1.88792700    1.33002300   -0.22912500
 N                  2.60571100   -1.23472700   -0.12792300
 Fe                 0.68521200   -0.43804200   -0.39381800
 C                 -8.94023400   -0.89449900   -0.19851300
 C                 -7.58600100   -0.84544200    0.14984000
 C                 -6.91931300    0.38593300    0.15135300
 C                 -7.61382300    1.55503500   -0.19624900
 C                 -8.95949100    1.48943100   -0.54011200
 C                 -9.63415200    0.26297600   -0.54382400
 H                 -9.44958500   -1.85485800   -0.19694900
 H                 -7.06845400   -1.76047600    0.41424000
 H                 -7.07525700    2.49767900   -0.18815600
 H                 -9.48614400    2.40196900   -0.80744900
 H                -10.68529900    0.21456100   -0.81289500
 O                 -5.60214400    0.55535500    0.47410300
 C                 -4.83307900   -0.58784100    0.83765400
 H                 -4.82083800   -1.31466300    0.01297600
 H                 -5.27653700   -1.07802100    1.71631500
 C                 -3.41301400   -0.09789700    1.14783400
 H                 -3.47086100    0.64550400    1.95131800
 H                 -3.02309400    0.40988500    0.25775600
 C                 -2.51112100   -1.23577200    1.53826400
 H                 -2.25008300   -1.94235100    0.75392800
 H                 -2.70150000   -1.69928800    2.50411500
 Br                -0.41310000   -0.38701400    1.92347200
 O                 -0.58749500   -2.12586800   -1.23156000
 C                 -0.80157500   -1.34116000   -2.19722900
 O                 -0.29671700   -0.16009900   -2.19861300
 C                 -1.64267900   -1.76627500   -3.38154100
 H                 -2.07664900   -2.75454000   -3.21888000
 H                 -2.43511700   -1.03136300   -3.55682700
 H                 -1.01663200   -1.78537200   -4.28058000
 
64
6TS1   SCF Done:  E(UM06) =  -1518.90632716
 C                 -4.90222700    0.83031600    0.95298000
 C                 -4.47714800    2.17725400    0.87711800
 C                 -3.19830500    2.44510700    0.33648800
 C                 -2.39832100    1.36285900   -0.12139900
 C                 -4.04625100   -0.16509500    0.47046900
 C                 -2.63612200    3.76510100    0.22225800
 C                 -1.10047600    1.58607400   -0.64938300
 C                 -0.55866900    2.89734700   -0.74952600
 C                 -1.38869200    3.97885700   -0.28877600
 C                  0.73455600    3.07079800   -1.29170400
 C                  1.43571400    1.92211500   -1.74079700
 C                  0.82590400    0.67558600   -1.59907700
 H                 -3.22207700    4.61538200    0.55546000
 H                 -4.35414800   -1.20741900    0.51414100
 H                 -1.01233900    4.99444900   -0.35399300
 H                  1.33607000   -0.22658500   -1.92751700
 C                  1.33700500    4.45153300   -1.39768200
 H                  1.31768900    4.97345000   -0.43323400
 H                  2.37591000    4.41718700   -1.72981800
 H                  0.78466300    5.07837700   -2.11110100
 C                  2.81667300    1.99177700   -2.34836700
 H                  2.85099400    2.65096300   -3.22492000
 H                  3.56342100    2.36019600   -1.63285000
 H                  3.14378800    0.99896000   -2.67246900
 C                 -5.34863200    3.31113900    1.36303100
 H                 -4.85763600    3.88128300    2.16225500
 H                 -5.57207200    4.02091500    0.55587300
 H                 -6.30161100    2.95324000    1.75586000
 C                 -6.23818000    0.42416400    1.52917800
 H                 -6.34611000    0.73170900    2.57709600
 H                 -7.07735900    0.86449300    0.97536800
 H                 -6.35807600   -0.66311800    1.49427800
 N                 -2.84051300    0.06106300   -0.06295500
 N                 -0.38824200    0.47952900   -1.06205200
 Fe                -1.40488800   -1.33786700   -0.77794700
 C                  7.12366100   -0.26221600    0.38654100
 C                  5.83285100   -0.71446400    0.68121200
 C                  4.87319000    0.19451900    1.14382200
 C                  5.21594700    1.54622200    1.30863200
 C                  6.50388900    1.97951400    1.01186700
 C                  7.46861100    1.07796700    0.54724900
 H                  7.86191600   -0.97516500    0.02829000
 H                  5.59053900   -1.76297900    0.55060700
 H                  4.45643500    2.23041300    1.67463800
 H                  6.75756500    3.02804600    1.14560900
 H                  8.47369200    1.41873900    0.31652900
 O                  3.58510600   -0.13024000    1.46077400
 C                  3.15024600   -1.47616400    1.27854000
 H                  3.72770800   -2.15100300    1.92632600
 H                  3.30650900   -1.78589600    0.23576100
 C                  1.65699900   -1.51430300    1.62719000
 H                  1.15609700   -0.76941900    0.99643600
 H                  1.52259600   -1.20495700    2.66957400
 C                  1.06953500   -2.87540700    1.38977700
 H                  1.23282700   -3.62775300    2.15728500
 H                  1.12248200   -3.25282600    0.37209600
 Br                -1.21884100   -2.68891700    1.55184700
 O                  0.18994700   -2.65147600   -1.77135100
 C                 -0.79954700   -3.15906100   -2.36453600
 O                 -1.98681800   -2.70637600   -2.14272600
 C                 -0.64165800   -4.31402300   -3.32442600
 H                 -1.08015800   -5.21329600   -2.87677800
 H                 -1.19245600   -4.10902600   -4.24739100
 H                  0.41179900   -4.49621700   -3.54405900  
 
64
1IN2   SCF Done:  E(UM06) =  -1518.90106601
 C                 -0.46575700    2.80685900   -1.36545500
 C                  0.70518100    3.48334600   -1.00248300
 C                  1.83369300    2.71100100   -0.60445900
 C                  1.70678600    1.30842100   -0.59418600
 C                 -0.48254600    1.39695700   -1.31045100
 C                  3.10528400    3.25084500   -0.20277900
 C                  2.78910100    0.46967300   -0.19941300
 C                  4.02643600    1.01251400    0.19908300
 C                  4.14420700    2.44619400    0.17792100
 C                  5.05577400    0.11308700    0.59692900
 C                  4.77889000   -1.25933300    0.57537100
 C                  3.50299500   -1.69243800    0.15794000
 H                  3.24264200    4.32694000   -0.19848200
 H                 -1.38212400    0.84564400   -1.56474800
 H                  5.08191300    2.90205800    0.47753600
 H                  3.25242900   -2.74880100    0.14259100
 C                  6.39412100    0.65407000    1.03577100
 H                  6.28755300    1.29081400    1.92293100
 H                  7.09916300   -0.14058600    1.28221600
 H                  6.84817000    1.27015000    0.25001300
 C                  5.78690000   -2.30694200    0.98970000
 H                  6.68852200   -2.27572900    0.36632800
 H                  6.10256500   -2.17469600    2.03108100
 H                  5.35911800   -3.30948800    0.90173200
 C                  0.79464200    4.98938700   -1.01395000
 H                 -0.14793500    5.45350400   -1.30564600
 H                  1.06010000    5.37343100   -0.02142900
 H                  1.56832900    5.33565800   -1.71087500
 C                 -1.72686300    3.51600300   -1.80076800
 H                 -2.15153300    4.11374900   -0.98662200
 H                 -1.54737500    4.18106700   -2.65343200
 H                 -2.49291700    2.79368600   -2.09429200
 N                  0.56228100    0.66239900   -0.94173900
 N                  2.53492900   -0.86572400   -0.22445300
 Fe                 0.66369800   -1.31464200   -0.71802600
 C                 -5.06838300    3.18041800    0.72736300
 C                 -5.38613100    1.89110500    0.31297600
 C                 -4.50799200    0.82689900    0.58048000
 C                 -3.30131500    1.07070900    1.25270400
 C                 -3.00028200    2.37379500    1.66491700
 C                 -3.87275800    3.43262500    1.41175900
 H                 -5.76215500    3.99236300    0.52260400
 H                 -6.31378300    1.67667800   -0.20934800
 H                 -2.59697400    0.27232500    1.46266200
 H                 -2.06831800    2.54605900    2.19775900
 H                 -3.63508800    4.43742200    1.75127800
 O                 -4.91935400   -0.39963100    0.15293900
 C                 -4.10168200   -1.53780200    0.44479600
 H                 -3.89688600   -1.58776400    1.52235200
 H                 -3.13990500   -1.46255200   -0.07628700
 C                 -4.87111200   -2.77431900   -0.00937900
 H                 -5.85727600   -2.76770900    0.48979300
 C                 -4.14245200   -4.04354400    0.28127000
 H                 -4.50602900   -4.98506400   -0.11925800
 H                 -3.36644100   -4.08294600    1.04032300
 H                 -5.09291200   -2.68845400   -1.08359900
 C                 -1.20954200   -4.30724900   -2.20452600
 H                 -0.57999300   -5.19755300   -2.25308000
 H                 -1.63096200   -4.08248300   -3.18925600
 H                 -2.04794600   -4.48423300   -1.51889300
 C                 -0.42741200   -3.12973300   -1.70167700
 O                  0.74236600   -3.25577000   -1.20524600
 O                 -0.92855900   -1.95034400   -1.72064000
 Br                -0.13785400   -1.36196800    1.74979800

64
3IN2   SCF Done:  E(UM06) =  -1518.95360480 
 C                 -4.25119300   -1.97810000   -1.34472700
 C                 -4.58196200   -0.74865300   -1.91851300
 C                 -3.75886800    0.38018000   -1.62937200
 C                 -2.65060000    0.20149800   -0.77065500
 C                 -3.11990500   -2.03985100   -0.50152700
 C                 -3.99142100    1.69452800   -2.16010300
 C                 -1.78327800    1.31177500   -0.45069600
 C                 -2.04036400    2.59446900   -0.98637100
 C                 -3.17603300    2.74587300   -1.85305300
 C                 -1.16373900    3.66442600   -0.63757800
 C                 -0.09381900    3.39197800    0.21626500
 C                  0.06777100    2.06941600    0.68690300
 H                 -4.83722400    1.85592600   -2.81951500
 H                 -2.82327600   -2.97888600   -0.04224000
 H                 -3.39117200    3.72173300   -2.27449400
 H                  0.89299300    1.83174400    1.35408600
 C                 -1.41138400    5.04730900   -1.18867300
 H                 -2.39249300    5.42612600   -0.87667200
 H                 -0.65892600    5.76169200   -0.85315800
 H                 -1.40131600    5.04301800   -2.28542900
 C                  0.89995100    4.43823000    0.66530400
 H                  1.43175800    4.88608600   -0.18257400
 H                  0.41190000    5.25251300    1.21387900
 H                  1.64797600    3.99515100    1.32919000
 C                 -5.77610900   -0.59029600   -2.82760000
 H                 -6.48217300    0.14618500   -2.42490000
 H                 -5.47212600   -0.23578500   -3.82014600
 H                 -6.31645200   -1.52795000   -2.96177500
 C                 -5.04342800   -3.24332800   -1.57984700
 H                 -6.08150800   -3.14245000   -1.24179200
 H                 -5.06913400   -3.51716700   -2.64121300
 H                 -4.59989900   -4.08077400   -1.03400200
 N                 -2.35174700   -0.99859900   -0.21733000
 N                 -0.73492000    1.06430400    0.37190100
 Fe                -0.68476700   -0.99712600    1.19424800
 C                  4.08226400   -1.34583700   -2.94286200
 C                  4.02481400   -0.73936700   -1.68269600
 C                  5.18884600   -0.17555800   -1.14095000
 C                  6.39180600   -0.22816000   -1.86253900
 C                  6.42976600   -0.83706700   -3.11257500
 C                  5.27344200   -1.39971700   -3.66471000
 H                  3.17575600   -1.78107900   -3.35707100
 H                  3.09047000   -0.72914200   -1.13179900
 H                  7.27925600    0.21522600   -1.42105300
 H                  7.36816500   -0.87126300   -3.66047400
 H                  5.30489400   -1.87367000   -4.64167900
 O                  5.25305400    0.44198700    0.07431800
 C                  4.04051600    0.62231000    0.80647200
 H                  3.57029100   -0.34314400    1.02707800
 H                  3.32766900    1.20384500    0.20401300
 C                  4.38652600    1.36674800    2.09453100
 H                  4.85828800    2.32620800    1.84549300
 H                  5.16306300    0.78126000    2.62046900
 C                  3.19718000    1.56773100    2.97421900
 H                  2.47158500    0.76992400    3.11254500
 H                  3.16565600    2.39494100    3.67665400
 Br                -1.35798800   -0.64391700    3.50774700
 O                  1.31699600   -1.46860400    0.62967900
 C                  1.00232800   -2.70344400    0.49422100
 O                 -0.20041900   -3.06307500    0.66307600
 C                  2.07453300   -3.71803700    0.16955400
 H                  2.81507500   -3.29505100   -0.51425700
 H                  2.59409200   -3.98549100    1.09780600
 H                  1.63410500   -4.62411000   -0.25168200

43
5IN2   SCF Done:  E(UM06) =  -1094.41574825
 C                 -1.20328200    3.47760300    0.17877000
 C                 -2.45070900    2.85069700    0.15918000
 C                 -2.49372800    1.42489200    0.15234400
 C                 -1.27088100    0.71597900    0.15996500
 C                 -0.04688100    2.66602200    0.18747100
 C                 -3.71151600    0.66297100    0.13787700
 C                 -1.26299100   -0.72881400    0.15815300
 C                 -2.47795800   -1.45108200    0.14848300
 C                 -3.70404800   -0.70253300    0.13600700
 C                 -2.41928700   -2.87633300    0.15145800
 C                 -1.16507200   -3.48965800    0.16976900
 C                 -0.01761400   -2.66554100    0.18105900
 H                 -4.66136500    1.18639800    0.12798300
 H                  0.94069500    3.11915000    0.20589300
 H                 -4.64811800   -1.23629700    0.12469300
 H                  0.97496400   -3.10759900    0.19890900
 C                 -3.69737000   -3.67890300    0.13501100
 H                 -4.29285000   -3.45312700   -0.75808600
 H                 -3.50665700   -4.75256100    0.14226400
 H                 -4.32172000   -3.44588400    1.00629700
 C                 -0.97523600   -4.98881600    0.17541600
 H                 -1.44097400   -5.45612400    1.05117300
 H                 -1.40926100   -5.45698700   -0.71595800
 H                  0.08863100   -5.24175900    0.19390800
 C                 -3.73753300    3.63923600    0.14510100
 H                 -4.32977800    3.41077200   -0.74948800
 H                 -4.36007200    3.39565900    1.01479400
 H                 -3.55870000    4.71490000    0.15710400
 C                 -1.02979000    4.97872200    0.18839100
 H                 -1.46949500    5.44459700   -0.70138700
 H                 -1.49991000    5.43851800    1.06577600
 H                  0.03128200    5.24315800    0.20683900
 N                 -0.07002500    1.34254600    0.17478200
 N                 -0.05533600   -1.34231500    0.17172900
 Fe                 1.67717700    0.00881600   -0.00526300
 Br                 2.29952900    0.02254900   -2.36175800
 O                  2.84613200   -1.09757800    1.42370700
 C                  3.25731100    0.00328400    1.91259900
 O                  2.82457400    1.10450700    1.44096300
 C                  4.28006500    0.00832900    3.02654000
 H                  4.25546800   -0.93271000    3.58035100
 H                  5.27740400    0.12372700    2.58523500
 H                  4.11133700    0.85436300    3.69759900
 
64
2TS2   SCF Done:  E(UM06) =   -1518.85344245
 C                  0.19100600    3.13335500    0.90121100
 C                 -1.04058900    3.74751600    0.63751500
 C                 -2.15421500    2.90704500    0.36327900
 C                 -1.96510500    1.50673000    0.36528200
 C                  0.26606300    1.72850800    0.89228500
 C                 -3.47990000    3.38718200    0.08148300
 C                 -3.04765400    0.62179800    0.09064100
 C                 -4.34377900    1.10897200   -0.18581300
 C                 -4.51823400    2.53553700   -0.17657200
 C                 -5.37898100    0.17034600   -0.45177200
 C                 -5.04641200   -1.19196000   -0.44297900
 C                 -3.72274300   -1.57156800   -0.15433600
 H                 -3.66037500    4.45699000    0.07597000
 H                  1.21247900    1.24377500    1.11579700
 H                 -5.50070100    2.94783300   -0.38203100
 H                 -3.43576600   -2.61868400   -0.13640100
 C                 -6.78165900    0.65286900   -0.73171400
 H                 -6.81362900    1.30060200   -1.61714900
 H                 -7.47197600   -0.17412700   -0.90484100
 H                 -7.17462400    1.23962900    0.10848100
 C                 -6.05298700   -2.28378500   -0.72819100
 H                 -6.87198200   -2.28498000    0.00153700
 H                 -6.50222200   -2.17650500   -1.72270600
 H                 -5.57464300   -3.26670900   -0.68802300
 C                 -1.20811200    5.24785500    0.64516100
 H                 -1.58105200    5.61341900   -0.31983400
 H                 -1.93254800    5.56187600    1.40769500
 H                 -0.26971700    5.76454000    0.85208400
 C                  1.44958900    3.91791300    1.19752600
 H                  1.71119500    4.59291500    0.37375800
 H                  1.34611700    4.53145700    2.10068000
 H                  2.29940800    3.24655700    1.35210400
 N                 -0.76130400    0.91112700    0.63580400
 N                 -2.74113200   -0.70807100    0.12193700
 Fe                -0.84924900   -1.08652200    0.56981400
 C                  8.16325900    1.20771200   -0.71310100
 C                  6.82402300    1.12303600   -1.07691400
 C                  6.00077700    0.14346900   -0.50094400
 C                  6.52844500   -0.74234600    0.44597300
 C                  7.87876400   -0.64542800    0.79942100
 C                  8.70212800    0.32155100    0.22701400
 H                  8.79176100    1.96887600   -1.16810900
 H                  6.38934400    1.79892500   -1.80704600
 H                  5.90739000   -1.50142800    0.90800400
 H                  8.28194900   -1.33995800    1.53197700
 H                  9.74955000    0.38704500    0.50647100
 O                  4.70359100    0.13774300   -0.93225200
 C                  3.81021000   -0.83952300   -0.40960600
 H                  3.67553000   -0.68953700    0.67245900
 H                  4.21707500   -1.84927400   -0.56112200
 C                  2.48623100   -0.67528300   -1.16445200
 H                  2.20773400    0.38412600   -1.14668700
 C                  1.39622600   -1.51176400   -0.53567200
 H                  1.21679100   -1.22274500    0.50452000
 H                  2.63615500   -0.95052800   -2.21241700
 C                 -0.44073200   -4.16697200    3.00104900
 H                 -0.27560300   -5.09164300    2.44095200
 H                 -1.40393300   -4.26008300    3.51773800
 H                  0.34135100   -4.02829200    3.75059300
 C                 -0.50189400   -2.98507000    2.05910000
 O                 -1.07125500   -3.10486200    0.92648600
 O                 -0.02089400   -1.85483900    2.39844300
 H                  1.50453700   -2.58952500   -0.61678600
 Br                -0.26845600   -1.33362500   -2.10879200

64
4TS2   SCF Done:  E(UM06) =  -1518.90495957
 C                  0.19082800    3.17134200    0.91727100
 C                 -1.04932300    3.78434200    0.66438700
 C                 -2.16461000    2.95101400    0.38872100
 C                 -1.98485800    1.54336500    0.38225000
 C                  0.25752000    1.76954600    0.89798300
 C                 -3.48504400    3.44506000    0.10863000
 C                 -3.07959600    0.67092400    0.09997600
 C                 -4.37070100    1.17704800   -0.18612000
 C                 -4.52932500    2.60598900   -0.16288700
 C                 -5.41708000    0.26014000   -0.47546000
 C                 -5.11201200   -1.11626500   -0.49559800
 C                 -3.80795700   -1.51659000   -0.19166300
 H                 -3.65602100    4.51634700    0.11152800
 H                  1.20640300    1.28008200    1.10665000
 H                 -5.50643400    3.02968100   -0.37002400
 H                 -3.53656200   -2.56900600   -0.18594300
 C                 -6.81183200    0.76375400   -0.75245400
 H                 -6.83644600    1.42654400   -1.62702300
 H                 -7.50768600   -0.05524300   -0.94185100
 H                 -7.20344100    1.33829000    0.09692400
 C                 -6.12832000   -2.18923700   -0.80992500
 H                 -6.94926500   -2.20220900   -0.08209600
 H                 -6.57366900   -2.05946400   -1.80344400
 H                 -5.65632400   -3.17642800   -0.78870900
 C                 -1.21061000    5.28556500    0.68893300
 H                 -1.58123900    5.66541900   -0.27124200
 H                 -1.93263000    5.59379000    1.45589800
 H                 -0.26916600    5.79416400    0.90221800
 C                  1.45207800    3.95196400    1.20988200
 H                  1.70962600    4.63701100    0.39283800
 H                  1.36075900    4.55456000    2.12211600
 H                  2.30206000    3.27663100    1.34805500
 N                 -0.77254200    0.95887000    0.64673800
 N                 -2.82032700   -0.67066300    0.12472800
 Fe                -0.90632300   -1.18267000    0.59242900
 C                  8.21870600    1.27716200   -0.67917500
 C                  6.87882100    1.20415400   -1.04150100
 C                  6.05798200    0.21029900   -0.48948700
 C                  6.58441400   -0.69927000    0.43510500
 C                  7.93520500   -0.61378200    0.78726300
 C                  8.75831100    0.36557700    0.23596400
 H                  8.84696700    2.04800800   -1.11734800
 H                  6.44103400    1.89704300   -1.75366100
 H                  5.96227900   -1.46732700    0.88052900
 H                  8.33823200   -1.32756500    1.50105000
 H                  9.80679600    0.42078500    0.51252500
 O                  4.76207700    0.21203600   -0.92084900
 C                  3.89399000   -0.81261800   -0.45436900
 H                  3.72941500   -0.70741700    0.62901300
 H                  4.33770500   -1.80199500   -0.63218300
 C                  2.58035400   -0.67489200   -1.22478000
 H                  2.24100200    0.36519500   -1.15979700
 C                  1.54339200   -1.59927500   -0.65613400
 H                  1.25809100   -1.35716700    0.36967100
 H                  2.75711500   -0.89225600   -2.28296800
 C                 -0.42493800   -4.27204700    3.06232800
 H                 -0.24416400   -5.21764300    2.54467700
 H                 -1.38145400   -4.36103600    3.59177500
 H                  0.36032400   -4.07466100    3.79443400
 C                 -0.53805000   -3.14922400    2.05802600
 O                 -1.09825900   -3.35192900    0.94495000
 O                 -0.10112800   -1.97615400    2.35486800
 H                  1.69271400   -2.66710800   -0.78212400
 Br                -0.24934600   -1.40031300   -2.09427600

23
TS3   SCF Done:  E(RM06) =  -665.096234264
 C                 -5.34579100   -0.88717600    0.90754600
 C                 -3.96359200   -0.68820900    0.81669400
 C                 -3.45715100    0.15786100   -0.17533600
 C                 -4.32967300    0.79672300   -1.06745200
 C                 -5.70065100    0.58725800   -0.96464900
 C                 -6.21900800   -0.25606300    0.02479200
 H                 -5.73323800   -1.54639300    1.67984800
 H                 -3.30439200   -1.19469400    1.51287100
 H                 -3.90997700    1.44769900   -1.82802000
 H                 -6.36925100    1.08628400   -1.66098000
 H                 -7.29007900   -0.41715600    0.10288400
 O                 -2.12381100    0.42520200   -0.36233100
 C                 -1.18774100   -0.13897500    0.53818500
 H                 -1.20155700   -1.23670700    0.47992600
 H                 -1.42104900    0.15403500    1.57173300
 C                  0.19442400    0.40414500    0.10943600
 H                  0.17524500    1.49762900    0.12520900
 H                  0.35607300    0.08877100   -0.92578800
 C                  1.25249500   -0.13988500    1.01367500
 H                  1.27075100   -1.21202600    1.16195500
 H                  1.54112300    0.42192500    1.89497800
 Br                 3.34118400   -1.22313800   -0.44550900
 Zn                 3.28251700    1.37682600    0.23865000

64 
2IN3          SCF Done:  E(UM06) =  -1518.91692815
 C                 -1.56492600   -3.67910100    0.20665800
 C                 -2.42300000   -3.42168900    1.27806900
 C                 -2.72208200   -2.06253300    1.58107900
 C                 -2.13833700   -1.05599700    0.78368400
 C                 -1.03726800   -2.59282900   -0.52611500
 C                 -3.58257800   -1.63974500    2.65254500
 C                 -2.39962100    0.32420200    1.04698900
 C                 -3.24216700    0.72234900    2.10663100
 C                 -3.83016700   -0.31902300    2.90345900
 C                 -3.44925300    2.11588200    2.31456800
 C                 -2.80508900    3.01519100    1.45892100
 C                 -1.98609000    2.50443100    0.42949200
 H                 -4.04738400   -2.39247900    3.28012400
 H                 -0.37775600   -2.75758200   -1.37198300
 H                 -4.48613200   -0.04967100    3.72417200
 H                 -1.46971500    3.16947800   -0.25586300
 C                 -4.34464300    2.58068600    3.43643300
 H                 -3.99034200    2.20644000    4.40455000
 H                 -4.39384200    3.66824900    3.49949400
 H                 -5.36785100    2.20839000    3.30213500
 C                 -2.94492500    4.51533400    1.58224500
 H                 -3.98617400    4.83775300    1.46452000
 H                 -2.59750000    4.87808000    2.55676200
 H                 -2.35474600    5.02188700    0.81341100
 C                 -3.02883200   -4.52834000    2.10537900
 H                 -2.74987000   -4.42992700    3.16170600
 H                 -4.12451600   -4.50162700    2.05737100
 H                 -2.70684400   -5.51413400    1.76830900
 C                 -1.16896400   -5.07546700   -0.21623300
 H                 -0.65703000   -5.61462600    0.58969600
 H                 -2.04052300   -5.67272000   -0.50912600
 H                 -0.49089900   -5.03955900   -1.07304000
 N                 -1.30590000   -1.31879600   -0.25939600
 N                 -1.78913600    1.20928500    0.22351000
 Fe                -0.67596500    0.34800500   -1.22655300
 C                  6.96970800    0.99768600    2.71874500
 C                  5.75390000    0.84054100    2.04449200
 C                  5.72559600    0.16307000    0.81766600
 C                  6.91926300   -0.34867600    0.28168100
 C                  8.11913600   -0.18420000    0.96409900
 C                  8.15482300    0.49091100    2.19021000
 H                  6.98004800    1.52568500    3.66933000
 H                  4.84578100    1.24511100    2.47629000
 H                  6.87395700   -0.86832700   -0.67053000
 H                  9.03462000   -0.58505700    0.53613000
 H                  9.09381000    0.61863100    2.72125400
 O                  4.60487800   -0.05102400    0.07459600
 C                  3.35243800    0.44228200    0.55381000
 H                  3.40790500    1.53348200    0.68378600
 H                  3.13182600   -0.00272700    1.53639900
 C                  2.27235700    0.07520200   -0.46419400
 H                  2.28752000   -1.00983600   -0.61325100
 H                  2.52631500    0.52562600   -1.42820900
 C                  0.89741500    0.54249600    0.00292000
 H                  0.89114300    1.63496800    0.12823200
 H                  0.63586400    0.08521000    0.96832300
 Br                 0.36880700   -0.89537500   -3.08386600
 O                 -0.41245700    2.05532700   -2.19474400
 C                 -1.51329600    1.92281800   -2.84275700
 O                 -2.27318600    0.95951900   -2.53961100
 C                 -1.84283700    2.87604600   -3.96184600
 H                 -1.36559600    2.50659400   -4.87722400
 H                 -2.92212800    2.91663400   -4.12628600
 H                 -1.44508300    3.87288300   -3.75330400

64
4IN3   SCF Done:  E(UM06) =  -1518.96222437
 C                 -3.66251000    2.15721200   -1.93024600
 C                 -4.27068200    0.96185200   -2.31469300
 C                 -3.77856200   -0.25372600   -1.75572900
 C                 -2.69865600   -0.19059800   -0.84346000
 C                 -2.58770600    2.10115200   -1.01560000
 C                 -4.32253200   -1.54625300   -2.06571300
 C                 -2.17932200   -1.39677800   -0.24691400
 C                 -2.73598500   -2.65685200   -0.57232300
 C                 -3.82706200   -2.68807900   -1.50519600
 C                 -2.18882900   -3.82157700    0.04068700
 C                 -1.13330000   -3.66189200    0.94021800
 C                 -0.66223000   -2.35519600    1.19535300
 H                 -5.15092200   -1.61596600   -2.76227000
 H                 -2.08892500    3.01138400   -0.69363800
 H                 -4.27034500   -3.64233600   -1.76803400
 H                  0.14500000   -2.18616100    1.90249000
 C                 -2.75720100   -5.18070000   -0.28834200
 H                 -2.68770800   -5.38918000   -1.36291500
 H                 -2.23562100   -5.98075000    0.23818200
 H                 -3.81832800   -5.24069400   -0.01665300
 C                 -0.47124100   -4.81700900    1.65554800
 H                 -1.18267000   -5.37428500    2.27647400
 H                 -0.02309600   -5.52914700    0.95241600
 H                  0.32661200   -4.45687600    2.31129600
 C                 -5.42251100    0.93051500   -3.28954400
 H                 -5.19041900    0.30158800   -4.15754200
 H                 -6.32426800    0.51529500   -2.82245000
 H                 -5.67056900    1.92596100   -3.65935700
 C                 -4.09651400    3.51172900   -2.44135300
 H                 -3.99434600    3.58910600   -3.53050600
 H                 -5.14386400    3.72240800   -2.19489800
 H                 -3.48753200    4.30306700   -1.99567700
 N                 -2.11419700    0.97994700   -0.48921400
 N                 -1.15514100   -1.26397600    0.62790600
 Fe                -0.47888000    0.84430000    1.00948500
 C                  7.13854600   -0.48377400   -2.86972800
 C                  5.91003500   -0.25192900   -2.24154500
 C                  5.84880600   -0.20153700   -0.84274100
 C                  7.01954500   -0.38322900   -0.08891500
 C                  8.23245300   -0.61273300   -0.72835000
 C                  8.30209700   -0.66561000   -2.12559600
 H                  7.17585400   -0.51958500   -3.95576100
 H                  5.01931700   -0.11065000   -2.84296000
 H                  6.94781600   -0.33747400    0.99343900
 H                  9.13112600   -0.75056600   -0.13241600
 H                  9.25116700   -0.84423300   -2.62279300
 O                  4.71072400    0.01447300   -0.12238400
 C                  3.48061400    0.20084000   -0.81879400
 H                  3.26415600   -0.68416900   -1.43640500
 H                  3.55302800    1.07100900   -1.48676300
 C                  2.38083300    0.41489100    0.22735700
 H                  2.60958000    1.31736400    0.80288700
 H                  2.40379000   -0.42730600    0.92796300
 C                  1.02075800    0.53642000   -0.42723300
 H                  0.68780400   -0.36933700   -0.94174100
 H                  0.90142800    1.41802100   -1.05930900
 Br                 0.03561300    3.27842500    1.10299900
 O                  0.44247200    0.05120500    2.75263000
 C                 -0.62082400    0.31613400    3.41498800
 O                 -1.64526500    0.74631400    2.80463500
 C                 -0.62914400    0.15179300    4.91603600
 H                 -0.17238300    1.04224000    5.36420600
 H                 -1.65147500    0.06078100    5.28965600
 H                 -0.03113200   -0.71432200    5.21258400
 
64
6IN3   SCF Done:  E(UM06) =  -1518.96382309
 C                 -4.10407400    1.19759200   -2.12444600
 C                 -4.42508000   -0.14991600   -2.28757600
 C                 -3.65320100   -1.11754700   -1.57969500
 C                 -2.60106800   -0.66907800   -0.74747000
 C                 -3.02872800    1.53375600   -1.27371100
 C                 -3.88909800   -2.53193400   -1.66397600
 C                 -1.81009300   -1.61849900   -0.00477200
 C                 -2.06807100   -3.00625200   -0.10391100
 C                 -3.13566800   -3.43018300   -0.96492000
 C                 -1.26117500   -3.90307400    0.65618200
 C                 -0.26028600   -3.36731100    1.46859400
 C                 -0.09723600   -1.96408500    1.49125500
 H                 -4.68915400   -2.89471200   -2.29983900
 H                 -2.75108100    2.57256700   -1.12210600
 H                 -3.35106400   -4.48889400   -1.05935600
 H                  0.65982900   -1.50841400    2.12387600
 C                 -1.50764200   -5.38978800    0.57061000
 H                 -1.39768300   -5.74986400   -0.45955100
 H                 -0.81499700   -5.95597200    1.19426300
 H                 -2.52589200   -5.64009000    0.89279900
 C                  0.65403000   -4.21172800    2.32585400
 H                  0.09395000   -4.80507300    3.05827500
 H                  1.24735700   -4.91005500    1.72377100
 H                  1.35407200   -3.57958200    2.87946000
 C                 -5.55672600   -0.59786300   -3.17983700
 H                 -5.19369600   -1.26016300   -3.97535700
 H                 -6.30847600   -1.15875500   -2.61122500
 H                 -6.06102500    0.24445300   -3.65445200
 C                 -4.84917300    2.31881700   -2.81119600
 H                 -4.79322400    2.23641700   -3.90315500
 H                 -5.91053300    2.32887200   -2.53659100
 H                 -4.42744600    3.28800900   -2.53121200
 N                 -2.29813900    0.64726800   -0.60956200
 N                 -0.83176900   -1.12147800    0.78375100
 Fe                -0.56993600    1.16330700    0.70976300
 C                  7.32629400   -0.17514500   -2.70493800
 C                  6.06236300    0.04921400   -2.14875200
 C                  5.90164800    0.00411000   -0.75733300
 C                  7.01205500   -0.26326400    0.06033500
 C                  8.26161500   -0.48384700   -0.50785600
 C                  8.42942000   -0.44258400   -1.89705500
 H                  7.43994800   -0.13663100   -3.78559100
 H                  5.22047200    0.25904800   -2.79846700
 H                  6.86517700   -0.28980500    1.13583200
 H                  9.11195100   -0.68851900    0.13789100
 H                  9.40679100   -0.61447300   -2.33874500
 O                  4.72121700    0.20175500   -0.10583800
 C                  3.54289400    0.46772400   -0.87050600
 H                  3.35520200   -0.36459400   -1.56551500
 H                  3.67947800    1.38197800   -1.46561800
 C                  2.37235900    0.62954100    0.09996800
 H                  2.59203500    1.46808700    0.77166100
 H                  2.33376500   -0.27011700    0.72804000
 C                  1.04554100    0.84961900   -0.62144000
 H                  0.77301600   -0.00591600   -1.25449600
 H                  1.05756000    1.75851400   -1.23420500
 Br                -0.82372700    3.62816100    0.52172600
 O                  0.15885600    1.01272600    2.58737400
 C                 -0.97538300    0.98038600    3.21880500
 O                 -2.04837400    0.91748600    2.58108300
 C                 -0.93787100    1.05156200    4.72758600
 H                 -0.64891400    2.06627600    5.02456300
 H                 -1.91826400    0.82030600    5.14833200
 H                 -0.18046800    0.36787300    5.12338700
 
23
IN4   SCF Done:  E(RM06) =  -665.159426183
 C                  6.25575700    1.46244600    0.00185400
 C                  4.86749500    1.53993500    0.00009600
 C                  4.10018500    0.36576100   -0.00139200
 C                  4.73317300   -0.88237700   -0.00117800
 C                  6.13117300   -0.94324200    0.00062700
 C                  6.89871200    0.21907300    0.00215100
 H                  6.84045000    2.37856400    0.00302900
 H                  4.35195200    2.49532400   -0.00013300
 H                  4.15831000   -1.80158800   -0.00248700
 H                  6.61580100   -1.91616700    0.00080700
 H                  7.98316700    0.16133000    0.00354200
 O                  2.74325300    0.54872200   -0.00317700
 C                  1.90112500   -0.59443200   -0.00165100
 H                  2.09712500   -1.21161700    0.88797500
 H                  2.09616200   -1.21311600   -0.89046600
 C                  0.45930200   -0.08263300   -0.00155200
 H                  0.30562700    0.54557300   -0.88503700
 H                  0.30679600    0.54879400    0.87982200
 C                 -0.52676400   -1.23725300    0.00107900
 H                 -0.45511400   -1.85839500    0.89448000
 H                 -0.45599200   -1.86104300   -0.89057600
 Br                -2.43409600   -0.56956100    0.00070000
 Zn                -5.98393000    0.67311800   -0.00000900
 
23
IN5   SCF Done:  E(RM06) =  -665.202212251
 C                 -5.85055800   -1.14233600   -0.00018700
 C                 -4.45974400   -0.98897700    0.00047500
 C                 -3.90916400    0.29824600    0.00053000
 C                 -4.75405100    1.41858600   -0.00004400
 C                 -6.13419000    1.24942600   -0.00068400
 C                 -6.69381300   -0.03359300   -0.00077300
 H                 -6.26950500   -2.14537900   -0.00022300
 H                 -3.82520900   -1.86789900    0.00097900
 H                 -4.30350700    2.40635700    0.00000900
 H                 -6.77827700    2.12494100   -0.00113900
 H                 -7.77213700   -0.16287600   -0.00128600
 O                 -2.56866800    0.56942300    0.00120700
 C                 -1.64801000   -0.51495600    0.00063200
 H                 -1.80162500   -1.14476300   -0.88866200
 H                 -1.80098800   -1.14518600    0.88974300
 C                 -0.23895200    0.07543900    0.00029800
 H                 -0.14022800    0.72344400    0.87961500
 H                 -0.14082700    0.72387700   -0.87876700
 C                  0.83773000   -1.02272400   -0.00039300
 H                  0.73557500   -1.66948700   -0.88161000
 H                  0.73595900   -1.67028000    0.88030000
 Br                 4.82541100    0.40018500    0.00001900
 Zn                 2.67084100   -0.35897500   -0.00028000
 
44
3IN6   SCF Done:  E(UM06) =  -1321.56651820
 C                 -3.90381200   -1.08675400    0.42443600
 C                 -4.09351100    0.29831400    0.50421000
 C                 -3.00542800    1.14675500    0.15306400
 C                 -1.80017300    0.54421700   -0.25700400
 C                 -2.65172700   -1.58165500    0.00365600
 C                 -3.03417900    2.58464600    0.18920800
 C                 -0.66427600    1.32870700   -0.61200200
 C                 -0.70606200    2.73599400   -0.56994800
 C                 -1.94449100    3.33759800   -0.15287800
 C                  0.46963100    3.45276500   -0.93318900
 C                  1.60178900    2.71949800   -1.30886700
 C                  1.53286600    1.30993400   -1.30894900
 H                 -3.94429600    3.08543600    0.50153100
 H                 -2.46756200   -2.65013000   -0.05451200
 H                 -2.01371200    4.41892800   -0.10264600
 H                  2.39756000    0.71268200   -1.58179200
 C                  0.47064800    4.96075400   -0.89092200
 H                  0.32864600    5.32195200    0.13584300
 H                  1.40563600    5.38196500   -1.26234900
 H                 -0.34576000    5.37519700   -1.49476200
 C                  2.90729200    3.36995800   -1.70455600
 H                  2.78716100    4.03055200   -2.57163600
 H                  3.32293000    3.96951900   -0.88640800
 H                  3.65209300    2.61278600   -1.96479900
 C                 -5.40107300    0.90385500    0.95101200
 H                 -5.25646100    1.54923500    1.82587200
 H                 -5.83803900    1.52633300    0.16005400
 H                 -6.13653000    0.14443100    1.21868200
 C                 -4.98220800   -2.08526200    0.77821300
 H                 -5.30695800   -1.97815200    1.81978200
 H                 -5.86903500   -1.97012800    0.14350200
 H                 -4.61638800   -3.10827200    0.65271300
 N                 -1.62863600   -0.80216100   -0.33181200
 N                  0.44127900    0.62710200   -0.97713500
 Fe                 0.21852900   -1.34847100   -0.81091000
 Br                 0.99013300   -1.46484600    1.67404700
 O                  1.78629800   -2.08090300   -1.79820900
 C                  1.20985700   -3.22224500   -1.77833400
 O                  0.01923300   -3.26632500   -1.31235200
 C                  1.91948100   -4.46786000   -2.22323000
 H                  2.65287700   -4.23445700   -2.99891500
 H                  2.45237500   -4.88753300   -1.36099300
 H                  1.20103600   -5.21075100   -2.57818700
 Zn                 3.58591700    0.62493900    1.97848900
 
44
5IN6   SCF Done:  E(UM06) =  -1321.62774144
 C                  4.02739400   -0.35307400   -0.56052100
 C                  3.94410700    1.03818900   -0.47844000
 C                  2.71068600    1.62019400   -0.05949800
 C                  1.62884600    0.76076000    0.23994100
 C                  2.88014200   -1.11171000   -0.23767900
 C                  2.50245900    3.03539800    0.07475000
 C                  0.36175500    1.30511200    0.67284700
 C                  0.19149800    2.70162600    0.80927700
 C                  1.30677100    3.54865900    0.48867200
 C                 -1.07249100    3.19093400    1.25514300
 C                 -2.07877500    2.26695200    1.54443100
 C                 -1.79815800    0.89391000    1.36372400
 H                  3.31669100    3.71346100   -0.15726100
 H                  2.90903700   -2.19670100   -0.29564000
 H                  1.19575900    4.62388400    0.57736200
 H                 -2.55735700    0.14505400    1.57324300
 C                 -1.29133400    4.67711400    1.39796200
 H                 -1.15092700    5.18726000    0.43705200
 H                 -2.29597600    4.91095600    1.75182000
 H                 -0.57709600    5.11687300    2.10473500
 C                 -3.45471200    2.66235400    2.02791000
 H                 -3.41097200    3.22962300    2.96515900
 H                 -3.98021900    3.28128000    1.29114100
 H                 -4.06805900    1.77475700    2.20696400
 C                  5.11307400    1.92836100   -0.82324900
 H                  4.85719300    2.60894100   -1.64421700
 H                  5.40424400    2.54986300    0.03205600
 H                  5.98858800    1.35515800   -1.12970100
 C                  5.27839600   -1.08575300   -0.98656600
 H                  5.57611600   -0.82083800   -2.00818700
 H                  6.12675600   -0.86236100   -0.32875000
 H                  5.11771300   -2.16743900   -0.96164100
 N                  1.72492300   -0.58724700    0.14043600
 N                 -0.63310900    0.42518600    0.94176300
 Fe                -0.19887600   -1.64789600    0.39106500
 Br                -0.92204100   -1.96368600   -1.92836200
 O                 -1.46860500   -2.47457100    1.94992500
 C                 -0.52717500   -3.27855900    2.23290700
 O                  0.56855100   -3.22420800    1.57763200
 C                 -0.68905800   -4.30167100    3.33353500
 H                 -1.54326700   -4.05824500    3.96835000
 H                 -0.85429500   -5.28637500    2.88021500
 H                  0.22621000   -4.36340100    3.92894500
 Zn                -3.24935900    0.75214700   -2.31444600
 
44
3TS4   SCF Done:  E(UM06) =  -1321.55215461
 C                  0.17720000    3.50229900    0.56000000
 C                 -1.20112900    3.58995000    0.33328700
 C                 -1.94103100    2.37878700    0.20992700
 C                 -1.24344600    1.16135600    0.32957900
 C                  0.77691100    2.22853100    0.66141200
 C                 -3.35601700    2.29639300   -0.03620100
 C                 -1.91446100   -0.08959700    0.20095800
 C                 -3.30065500   -0.15528700   -0.04455800
 C                 -4.00141800    1.09605100   -0.15620600
 C                 -3.89968500   -1.44131400   -0.16274900
 C                 -3.07916100   -2.56961300   -0.02797700
 C                 -1.70164700   -2.38705800    0.20512500
 H                 -3.92630600    3.21401300   -0.13357500
 H                  1.84730300    2.12257400    0.80302400
 H                 -5.06943600    1.08714500   -0.34548800
 H                 -1.03432600   -3.23914300    0.29323300
 C                 -5.38044500   -1.55612000   -0.42655500
 H                 -5.64733800   -1.08224700   -1.37937700
 H                 -5.71176700   -2.59415200   -0.46898500
 H                 -5.96054900   -1.05289400    0.35671900
 C                 -3.60324900   -3.98355900   -0.13427700
 H                 -4.36440100   -4.19510000    0.62603300
 H                 -4.05572600   -4.17514500   -1.11429400
 H                 -2.79327200   -4.70596800   -0.00031800
 C                 -1.90955400    4.91604100    0.20829200
 H                 -2.36696400    5.02522900   -0.78304300
 H                 -2.71587100    5.00406300    0.94678200
 H                 -1.23252200    5.75813800    0.35471100
 C                  1.06989000    4.71509500    0.68835400
 H                  1.03381300    5.33894200   -0.21219100
 H                  0.78235700    5.34551200    1.53848300
 H                  2.10986400    4.41200900    0.83449900
 N                  0.09617100    1.09025600    0.55562700
 N                 -1.12584600   -1.19239200    0.31123900
 Fe                 0.80406100   -0.75516000    0.67283200
 Br                 3.31030800    0.46761600   -1.15756400
 O                  1.51367600   -2.49335900    1.26371500
 C                  2.37925700   -1.86816100    1.98039700
 O                  2.27277400   -0.59999300    2.03887700
 C                  3.49832600   -2.59669100    2.66125800
 H                  3.21578500   -3.63093900    2.86992900
 H                  4.36169100   -2.59899300    1.98477200
 H                  3.78700500   -2.07751600    3.57817700
 Zn                 1.32241100   -1.15496000   -2.05057300
 
44
5TS4   SCF Done:  E(UM06) =  -1321.60617799
 C                  0.27771100    3.48295400    0.68266900
 C                 -1.09722000    3.64965200    0.50738100
 C                 -1.89554700    2.49082000    0.27106700
 C                 -1.25934900    1.22955200    0.23412400
 C                  0.81282200    2.17767300    0.61276800
 C                 -3.31720500    2.53112700    0.06828900
 C                 -2.03105900    0.03183600    0.00778900
 C                 -3.42961500    0.10128300   -0.18776000
 C                 -4.04644200    1.39768600   -0.15111100
 C                 -4.14695900   -1.11240000   -0.40369500
 C                 -3.43630400   -2.31594300   -0.40795700
 C                 -2.04097200   -2.26941400   -0.20558200
 H                 -3.82516300    3.48915100    0.08921500
 H                  1.88383700    2.01266000    0.70360000
 H                 -5.11763300    1.47833400   -0.29965300
 H                 -1.44906900   -3.18105800   -0.20210500
 C                 -5.64008500   -1.07057900   -0.61761200
 H                 -5.89632900   -0.45268000   -1.48674100
 H                 -6.05857300   -2.06385100   -0.78278800
 H                 -6.15068000   -0.63413400    0.24968800
 C                 -4.08734900   -3.66291000   -0.62183700
 H                 -4.84396700   -3.87633500    0.14234900
 H                 -4.58092300   -3.72571000   -1.59881000
 H                 -3.34123600   -4.46136000   -0.57897400
 C                 -1.74748800    5.01040700    0.55842100
 H                 -2.23597600    5.25074200   -0.39405400
 H                 -2.51980200    5.05000400    1.33622500
 H                 -1.02542600    5.80002000    0.76837200
 C                  1.22953800    4.63003300    0.93054700
 H                  1.19909600    5.36472100    0.11750700
 H                  0.99401400    5.15974700    1.86148600
 H                  2.25738100    4.26543800    1.00623800
 N                  0.08208200    1.08973900    0.40006300
 N                 -1.36016800   -1.14803600   -0.00902600
 Fe                 0.76071000   -0.96500500    0.30261100
 Br                 3.88949100    0.47084500   -0.54649100
 O                  1.08534300   -3.14639200    0.68683600
 C                  1.50595500   -2.76898300    1.81616400
 O                  1.46808800   -1.51848300    2.12353700
 C                  2.09016400   -3.74421800    2.80755300
 H                  1.80928200   -4.76857400    2.55538800
 H                  3.18270500   -3.65789100    2.77635400
 H                  1.76833100   -3.49324000    3.82203700
 Zn                 2.00383600   -0.66499300   -1.98178700

44
3IN7   SCF Done:  E(UM06) =  -1321.57436709
 C                  0.08169000    3.38338600    1.21335900
 C                 -1.17088900    3.61152000    0.63243400
 C                 -1.88014100    2.48990900    0.12023300
 C                 -1.29275300    1.20855700    0.22154600
 C                  0.58870300    2.07139700    1.23844800
 C                 -3.17484800    2.57649900   -0.50001200
 C                 -1.98558100    0.04943400   -0.25611300
 C                 -3.25242200    0.15969200   -0.87294900
 C                 -3.82421900    1.47364200   -0.97727000
 C                 -3.87830300   -1.02824800   -1.34626800
 C                 -3.20987500   -2.24504200   -1.16976800
 C                 -1.95536400   -2.23604200   -0.52423900
 H                 -3.64651300    3.54865400   -0.59351900
 H                  1.57432700    1.88076800    1.65056500
 H                 -4.79658800    1.59213100   -1.44303300
 H                 -1.41704300   -3.16632700   -0.35923800
 C                 -5.22835200   -0.94855300   -2.01650300
 H                 -5.19370900   -0.29682000   -2.89803500
 H                 -5.58270900   -1.92693100   -2.34295100
 H                 -5.98225200   -0.53158500   -1.33724800
 C                 -3.77257600   -3.56998700   -1.63066500
 H                 -4.73143000   -3.79669700   -1.14942100
 H                 -3.93829000   -3.58713800   -2.71436300
 H                 -3.08345400   -4.38509300   -1.39146700
 C                 -1.77117800    4.99277200    0.54028900
 H                 -1.11244400    5.75364000    0.96037500
 H                 -1.97304800    5.26812400   -0.50218700
 H                 -2.72582400    5.04657200    1.07849300
 C                  0.93154400    4.48801800    1.79845000
 H                  1.19530600    5.23911900    1.04459300
 H                  0.41636100    5.00834200    2.61446800
 H                  1.86540000    4.08583500    2.20102700
 N                 -0.05351900    1.00242300    0.75983500
 N                 -1.35578800   -1.13871300   -0.08001700
 Fe                 0.53938600   -0.88683200    0.88842500
 Br                 4.37536900    0.10310600   -1.92568400
 C                  0.55913700   -3.76643700    3.52629000
 H                 -0.12724900   -3.61060800    4.36087000
 H                  1.58208700   -3.83657300    3.91457200
 H                  0.33626600   -4.70873600    3.01745800
 C                  0.47987600   -2.61629300    2.55329000
 O                 -0.05384200   -1.51134700    2.86799100
 O                  0.98929500   -2.74533300    1.38076200
 Zn                 2.50312300   -0.45618800   -0.52877100

44
5IN7   SCF Done:  E(UM06) =  -1321.62085020
 C                 -1.29606600    3.51964100    0.87732000
 C                 -2.42875500    3.21160100    0.11939000
 C                 -2.64266200    1.85333700   -0.25700800
 C                 -1.69425500    0.88398400    0.14519400
 C                 -0.41373200    2.47156500    1.21518900
 C                 -3.77492400    1.40894100   -1.02172800
 C                 -1.88012500   -0.50572400   -0.20128300
 C                 -3.01501100   -0.91561600   -0.93898400
 C                 -3.95274400    0.09447900   -1.34415700
 C                 -3.16907400   -2.30177600   -1.23547100
 C                 -2.19359100   -3.19207500   -0.77822100
 C                 -1.09593400   -2.67033000   -0.06173800
 H                 -4.50882300    2.13708700   -1.34900400
 H                  0.48227600    2.68008800    1.79437500
 H                 -4.82395300   -0.19548000   -1.92110600
 H                 -0.31370100   -3.32983000    0.30493700
 C                 -4.36800700   -2.77110400   -2.02269600
 H                 -4.39847600   -2.29921500   -3.01242300
 H                 -4.36243000   -3.85129200   -2.17158400
 H                 -5.30313500   -2.51016400   -1.51216900
 C                 -2.25315700   -4.68256900   -1.01983500
 H                 -3.15452500   -5.13031500   -0.58479200
 H                 -2.25179600   -4.92171400   -2.08979300
 H                 -1.38874000   -5.17956500   -0.57058700
 C                 -3.41676900    4.27156000   -0.30240500
 H                 -3.49394200    4.32464100   -1.39530000
 H                 -4.42061600    4.05246100    0.08163000
 H                 -3.13375100    5.26128900    0.05719000
 C                 -0.96492100    4.91895900    1.34175800
 H                 -0.82393600    5.60398100    0.49742300
 H                 -1.75624300    5.33690600    1.97512200
 H                 -0.03978500    4.92220900    1.92505100
 N                 -0.58992900    1.20513900    0.86494400
 N                 -0.93286100   -1.38330700    0.21373200
 Fe                 0.82020100   -0.47959200    1.14631600
 Br                 4.10351600    0.52494100   -2.43754600
 O                  1.17083700   -2.22032200    2.43126500
 C                  1.37515900   -1.40955800    3.38569300
 O                  1.24785700   -0.15316800    3.18239600
 C                  1.80049800   -1.90862200    4.74698100
 H                  1.48417500   -2.94359100    4.89460800
 H                  2.89492500   -1.86981000    4.80891700
 H                  1.39742100   -1.26571300    5.53358100
 Zn                 2.55270600   -0.00501900   -0.67014000

65
4TS5   SCF Done:  E(UM06) =  -1746.10600600  
 C                 -0.24188700   -0.12449100    3.17491800
 C                  0.09559600    1.22506800    3.35931800
 C                  0.62116600    1.93601700    2.24657600
 C                  0.78633800    1.25364100    1.02097700
 C                 -0.01556400   -0.71909900    1.92277700
 C                  1.00229700    3.32307700    2.27861200
 C                  1.28536200    1.92619400   -0.13370000
 C                  1.66449700    3.28705400   -0.07922100
 C                  1.50243000    3.96260100    1.17933300
 C                  2.17362400    3.89288000   -1.26044300
 C                  2.26904200    3.10834500   -2.41881900
 C                  1.85441500    1.76350300   -2.36085900
 H                  0.89414600    3.87504700    3.20611500
 H                 -0.24040000   -1.76930800    1.76421400
 H                  1.78366600    5.00732600    1.25801900
 H                  1.91409900    1.13159800   -3.24354800
 C                  2.59452500    5.34223800   -1.24034000
 H                  3.39312800    5.51094200   -0.50743400
 H                  2.96221500    5.67653900   -2.21115300
 H                  1.75760700    5.99383500   -0.95996900
 C                  2.79629600    3.64179800   -3.73121100
 H                  2.19808500    4.48295100   -4.10133600
 H                  3.83149500    3.99141000   -3.64051500
 H                  2.77967600    2.86247400   -4.49857900
 C                 -0.08790600    1.92277200    4.68466400
 H                  0.86268100    2.32680100    5.05420300
 H                 -0.78414900    2.76661200    4.59711700
 H                 -0.47906200    1.25167700    5.45028800
 C                 -0.82435700   -0.98086700    4.27590800
 H                 -0.13959500   -1.06490800    5.12813400
 H                 -1.76912100   -0.57177700    4.65260700
 H                 -1.02423900   -1.99329700    3.91407000
 N                  0.50013200   -0.07542300    0.86767800
 N                  1.37758000    1.17742200   -1.26562600
 Fe                 0.89009200   -0.84825300   -0.89699500
 C                 -8.64602200   -1.03843900    0.87171500
 C                 -7.26329500   -1.18373100    0.85557200
 C                 -6.48919100   -0.45011400   -0.05709500
 C                 -7.11535900    0.42694900   -0.95163500
 C                 -8.50774000    0.56177100   -0.92276300
 C                 -9.27998600   -0.16332500   -0.01800500
 H                 -9.23393000   -1.61268800    1.58315100
 H                 -6.75587200   -1.85932900    1.53741500
 H                 -6.53670500    1.00130500   -1.66592800
 H                 -8.98502600    1.24470900   -1.62106400
 H                -10.36026500   -0.05192400   -0.00381800
 O                 -5.14100900   -0.66068700    0.00832400
 C                 -4.29043800    0.04926900   -0.88791400
 H                 -4.41222100    1.13290400   -0.74516800
 H                 -4.55306900   -0.18775700   -1.92875100
 C                 -2.84498800   -0.37726800   -0.58609300
 H                 -2.65870000   -0.17671500    0.47749700
 C                 -1.84688300    0.33691700   -1.43792200
 H                 -1.57588800    1.36484300   -1.21291200
 H                 -2.76288900   -1.45963100   -0.73270200
 C                 -0.10465100   -3.70098400   -3.36711600
 H                  0.73104700   -4.41007100   -3.32667800
 H                 -0.14581000   -3.29496400   -4.38163800
 H                 -1.02749500   -4.23279800   -3.12719000
 C                  0.14769700   -2.59984000   -2.37085500
 O                  0.96998500   -1.65205200   -2.67554200
 O                 -0.39013300   -2.59234200   -1.22797100
 Zn                 3.09014300   -1.68535500    0.02008900
 Br                 5.20194300   -2.35761100    0.97488900
 H                 -1.64290800   -0.00912500   -2.44744800


65
6TS5   SCF Done:  E(UM06) =  -1746.15443772 
 C                  1.99064700    2.39628200   -2.69493800
 C                  2.25168200    3.40069500   -1.76144700
 C                  1.49331800    3.41405500   -0.55388100
 C                  0.52235300    2.40452400   -0.35643900
 C                  0.99178800    1.44352600   -2.39335900
 C                  1.65658900    4.40074700    0.47656400
 C                 -0.26925800    2.38018300    0.85006400
 C                 -0.09598000    3.37426100    1.84131400
 C                  0.90010000    4.38359000    1.61269000
 C                 -0.91420600    3.32634400    3.00871700
 C                 -1.84906400    2.29548600    3.12289500
 C                 -1.92907500    1.35030100    2.07871200
 H                  2.39720800    5.18258500    0.34773500
 H                  0.74831900    0.65364600   -3.09897300
 H                  1.05554500    5.15183500    2.36216300
 H                 -2.64170400    0.53038500    2.13398500
 C                 -0.75589900    4.37695000    4.07985300
 H                 -0.91185800    5.38263800    3.67151300
 H                 -1.46440800    4.23782300    4.89687300
 H                  0.25424600    4.35501700    4.50722500
 C                 -2.77633100    2.14034600    4.30595900
 H                 -2.22260500    2.01006700    5.24314000
 H                 -3.42774400    3.01356700    4.42786600
 H                 -3.42027000    1.26569300    4.17905700
 C                  3.30266000    4.45715000   -1.99965500
 H                  3.80824100    4.32264500   -2.95641300
 H                  2.86215000    5.46171800   -1.99450800
 H                  4.06751300    4.43599300   -1.21382800
 C                  2.72245300    2.27824900   -4.01187800
 H                  2.60315400    3.17806700   -4.62663400
 H                  3.79776000    2.12011300   -3.86711000
 H                  2.34049800    1.43170200   -4.58940100
 N                  0.28403300    1.43680900   -1.27375900
 N                 -1.17784700    1.37997100    0.98578900
 Fe                -1.33759500   -0.03502300   -0.68104100
 C                  7.48595300   -2.29675800    0.97474800
 C                  6.23776700   -1.72889600    0.74377700
 C                  5.09169700   -2.53835300    0.70738400
 C                  5.21026700   -3.91958100    0.90591600
 C                  6.47305300   -4.47561600    1.13689000
 C                  7.61363000   -3.67631400    1.17307700
 H                  8.36573400   -1.65876500    1.00034400
 H                  6.12104700   -0.66056700    0.58814700
 H                  4.33833100   -4.56312800    0.88269400
 H                  6.55526500   -5.54872600    1.28930600
 H                  8.58931400   -4.11809100    1.35310200
 O                  3.91393900   -1.88633400    0.47224200
 C                  2.70609100   -2.64393300    0.42118600
 H                  2.53998300   -3.15858900    1.37787600
 H                  2.76650200   -3.40332600   -0.37054800
 C                  1.56050900   -1.65980700    0.13211700
 H                  1.58015700   -0.89660900    0.92256800
 C                  0.22470500   -2.34145800    0.06736400
 H                 -0.06091600   -2.86474600   -0.84144700
 H                 -0.21307600   -2.71896300    0.98793300
 H                  1.79144700   -1.15372000   -0.81300000
 C                 -2.80114600    0.13026200   -4.41965000
 H                 -2.13380600   -0.40343300   -5.09962200
 H                 -2.99161100    1.14340800   -4.78537200
 H                 -3.76364100   -0.39415100   -4.38809900
 C                 -2.23152200    0.17884400   -3.01922900
 O                 -1.27913500   -0.62665300   -2.69794700
 O                 -2.70533700    0.96915000   -2.16003000
 Zn                -3.18677900   -1.71282000   -0.00525200
 Br                -5.00016100   -3.27177500    0.42477700

65
4IN8   SCF Done:  E(UM06) =  -1746.19127444
 C                 -0.41499200   -3.40937800   -2.66865800
 C                 -0.74503200   -4.23716500   -1.59452100
 C                 -0.41574200   -3.80233800   -0.27631600
 C                  0.21641900   -2.54616800   -0.11522800
 C                  0.21607900   -2.17678800   -2.39115700
 C                 -0.68989700   -4.57639600    0.90155100
 C                  0.58106100   -2.07513500    1.20355700
 C                  0.30521100   -2.86877400    2.34298700
 C                 -0.34711200   -4.13276500    2.14563100
 C                  0.69024300   -2.37901000    3.62608500
 C                  1.32727200   -1.13988600    3.69759800
 C                  1.54739700   -0.43560500    2.49302200
 H                 -1.17892500   -5.53878900    0.79866500
 H                  0.50882000   -1.51337300   -3.20095400
 H                 -0.57010500   -4.75153400    3.00778800
 H                  2.04172700    0.53283600    2.51908500
 C                  0.40775300   -3.20121900    4.85991000
 H                  0.91317300   -4.17360900    4.81098600
 H                  0.74154400   -2.70082700    5.76943800
 H                 -0.66566500   -3.40037500    4.96458900
 C                  1.78982700   -0.51567000    4.99364500
 H                  0.95528400   -0.34318100    5.68350600
 H                  2.51932000   -1.14833700    5.51288700
 H                  2.26678700    0.45079000    4.80708000
 C                 -1.42744100   -5.56828200   -1.79607500
 H                 -1.63561600   -5.76600200   -2.84809100
 H                 -0.80740300   -6.39098400   -1.41905700
 H                 -2.38045300   -5.60850600   -1.25487400
 C                 -0.69795100   -3.76551800   -4.10984000
 H                 -0.19683700   -4.69461500   -4.40602000
 H                 -1.77062700   -3.89914100   -4.29397800
 H                 -0.34491100   -2.97413600   -4.77713200
 N                  0.51142600   -1.74959300   -1.17227200
 N                  1.19323100   -0.86860100    1.29380300
 Fe                 1.51988400    0.16224200   -0.70814300
 C                 -7.22304200    1.47038100    0.88028400
 C                 -5.87342700    1.18035200    1.04742900
 C                 -4.93926100    1.59013300    0.08256300
 C                 -5.37422700    2.29319100   -1.04851100
 C                 -6.73545700    2.57710300   -1.20205200
 C                 -7.66569000    2.17137800   -0.24750300
 H                 -7.93522100    1.14815800    1.63580800
 H                 -5.51322600    0.63897100    1.91705300
 H                 -4.67003300    2.62272600   -1.80369300
 H                 -7.06252200    3.12470200   -2.08239900
 H                 -8.72021900    2.39777300   -0.37572100
 O                 -3.64071100    1.25588700    0.33608300
 C                 -2.63534000    1.62458300   -0.60930900
 H                 -2.61547900    2.71695500   -0.73253300
 H                 -2.86226200    1.17713000   -1.58861000
 C                 -1.29098900    1.11811400   -0.08943700
 H                 -1.10203700    1.58461400    0.88556800
 C                 -0.14162300    1.41358700   -1.06173300
 H                 -0.30787400    0.93670500   -2.04261500
 H                 -0.11777500    2.49000900   -1.27708200
 H                 -1.38797900    0.04149800    0.09567900
 C                  4.86227200   -0.77168600   -2.78047200
 H                  4.75899500   -0.85665300   -3.86411900
 H                  5.24489300   -1.70651300   -2.35945400
 H                  5.59456000    0.01209000   -2.55313000
 C                  3.53775200   -0.40977900   -2.14032300
 O                  2.56863100   -0.00121000   -2.82786900
 O                  3.44538400   -0.50949300   -0.85855500
 Zn                 2.04891600    2.44812100   -0.19845200
 Br                 2.32034800    4.73520000    0.34085300

65
6IN8  SCF Done:  E(UM06) =  -1746.17844540
 C                  0.43059400    3.82187000   -0.21716300
 C                 -0.76993200    4.15839700   -0.84636200
 C                 -1.83737400    3.21434000   -0.81734400
 C                 -1.63256000    1.97957500   -0.15733600
 C                  0.52724200    2.55729900    0.39922400
 C                 -3.11986400    3.44897300   -1.42010000
 C                 -2.69666200    1.01031600   -0.07747700
 C                 -3.95294900    1.27365300   -0.67167200
 C                 -4.12302400    2.52577400   -1.35377200
 C                 -4.97925300    0.29101200   -0.55674600
 C                 -4.69862000   -0.87814900    0.15397300
 C                 -3.40799800   -1.03222700    0.70363400
 H                 -3.29457500    4.38377900   -1.94100200
 H                  1.45076500    2.26664200    0.89063000
 H                 -5.07520700    2.74475700   -1.82429400
 H                 -3.15400600   -1.93392600    1.25511800
 C                 -6.32397900    0.53042500   -1.19808200
 H                 -6.22386100    0.65747700   -2.28292300
 H                 -7.01180200   -0.29790200   -1.02592500
 H                 -6.79380700    1.44112300   -0.80675100
 C                 -5.69948500   -1.99327300    0.34420400
 H                 -6.61131900   -1.64501900    0.84334200
 H                 -5.99382000   -2.43466300   -0.61509400
 H                 -5.27209000   -2.79452200    0.95331800
 C                 -0.95827900    5.48429000   -1.54129800
 H                 -1.18478500    5.34237000   -2.60510200
 H                 -1.79526400    6.04270100   -1.10488100
 H                 -0.06941000    6.11208600   -1.47291100
 C                  1.62931800    4.74086200   -0.16962900
 H                  1.99658100    4.98259700   -1.17385800
 H                  1.39663400    5.68747000    0.33204200
 H                  2.45341800    4.27302000    0.37644200
 N                 -0.45068700    1.66178800    0.42795000
 N                 -2.43575400   -0.13782300    0.58915400
 Fe                -0.26757800   -0.33640200    1.41033000
 C                  8.39980200   -0.06082200   -1.70157700
 C                  7.00983100   -0.07114300   -1.67114800
 C                  6.33205800   -0.27385700   -0.45791500
 C                  7.06490000   -0.46677900    0.72064800
 C                  8.46309600   -0.45356300    0.67325900
 C                  9.13895400   -0.25146600   -0.52813700
 H                  8.91094400    0.09587200   -2.64816900
 H                  6.42159700    0.07267500   -2.57240800
 H                  6.56250500   -0.62911500    1.66725700
 H                  9.02212600   -0.60552800    1.59329700
 H                 10.22480100   -0.24388400   -0.55443500
 O                  4.97052000   -0.26364400   -0.53222600
 C                  4.20885100   -0.45686300    0.66131400
 H                  4.46115100    0.32465400    1.39442500
 H                  4.45284800   -1.43033000    1.11090800
 C                  2.72675800   -0.39301000    0.29635400
 H                  2.55395700    0.55498000   -0.23182700
 C                  1.81015100   -0.53380200    1.51215300
 H                  2.06183700    0.21763900    2.28316400
 H                  2.51830600   -1.18437600   -0.43431400
 C                 -1.77596300   -1.00372000    5.07161600
 H                 -0.99708500   -1.54269000    5.62263200
 H                 -2.63627700   -1.67543500    4.98842000
 H                 -2.05258800   -0.10199100    5.62074700
 C                 -1.25980600   -0.65592700    3.69516900
 O                 -1.01061200   -1.61085800    2.86854500
 O                 -1.05604700    0.53943200    3.34807900
 Zn                -0.42755800   -2.05620400   -0.65196800
 Br                -1.55812500   -3.30822400   -2.41137800
 H                  1.93594000   -1.52034100    1.98120800

65
4TS6   SCF Done:  E(UM06) =  -1746.18279300
 C                 -4.22755200    0.20632800   -2.06747200
 C                 -4.49353100   -1.16273500   -2.11644200
 C                 -3.65060800   -2.04176000   -1.37457400
 C                 -2.58212700   -1.48655400   -0.63017200
 C                 -3.13025100    0.64412600   -1.29316200
 C                 -3.83209400   -3.46605800   -1.33537900
 C                 -1.72055800   -2.34238200    0.15475100
 C                 -1.93557800   -3.74104500    0.18474100
 C                 -3.01758900   -4.27340700   -0.59525300
 C                 -1.07560100   -4.54512600    0.98968300
 C                 -0.06921800   -3.91242100    1.72153100
 C                  0.04945800   -2.50880800    1.61643500
 H                 -4.64040200   -3.91072900   -1.90560300
 H                 -2.90268700    1.70595000   -1.23683500
 H                 -3.19453500   -5.34341500   -0.59183300
 H                  0.81102900   -1.98255700    2.18574800
 C                 -1.27555500   -6.04049200    1.03861600
 H                 -1.17997400   -6.48446300    0.04018500
 H                 -0.54929300   -6.52951800    1.68867400
 H                 -2.27669900   -6.29331200    1.40885800
 C                  0.89381100   -4.65223700    2.62092900
 H                  0.37225100   -5.19236800    3.41987700
 H                  1.49034000   -5.38552000    2.06528600
 H                  1.58960500   -3.95464800    3.09579100
 C                 -5.64155300   -1.72232500   -2.92089200
 H                 -5.28464000   -2.42698500   -3.68207600
 H                 -6.34376500   -2.26897000   -2.27963800
 H                 -6.20202100   -0.93899500   -3.43216800
 C                 -5.05223800    1.24039200   -2.79825900
 H                 -5.05073700    1.07179700   -3.88162000
 H                 -6.09748100    1.23517500   -2.46716600
 H                 -4.65682000    2.24452400   -2.62064200
 N                 -2.33067000   -0.15459000   -0.60352300
 N                 -0.72805100   -1.74861300    0.86067900
 Fe                -0.46869900    0.45543600    0.55174900
 C                  8.37253700   -0.68080800   -0.35112000
 C                  7.12609300   -0.31013300    0.14070500
 C                  5.99547800   -0.36195500   -0.69091100
 C                  6.13196100   -0.78779800   -2.01885400
 C                  7.39318900   -1.15751200   -2.49851800
 C                  8.51673000   -1.10875700   -1.67619300
 H                  9.23895600   -0.63450600    0.30387600
 H                  6.99740200    0.02585700    1.16513100
 H                  5.27363700   -0.83146100   -2.67946600
 H                  7.48819600   -1.48512700   -3.53090000
 H                  9.49177800   -1.39687000   -2.05842100
 O                  4.81966600    0.01780900   -0.11478000
 C                  3.62341100   -0.01256300   -0.89485000
 H                  3.44470100   -1.03456900   -1.26256200
 H                  3.72707500    0.64706000   -1.76876300
 C                  2.46670400    0.44883300   -0.00974200
 H                  2.45196000   -0.18995700    0.88387700
 C                  1.11945700    0.41526700   -0.74282000
 H                  0.93162100   -0.58914900   -1.16320900
 H                  2.68525700    1.46250600    0.34654200
 C                 -1.62521300    1.77716300    4.26906900
 H                 -1.23280300    2.78848300    4.43102000
 H                 -1.21932000    1.11555500    5.03709800
 H                 -2.71443400    1.83271200    4.34797100
 C                 -1.22136500    1.30997700    2.88740700
 O                 -0.26029800    0.50375400    2.73311900
 O                 -1.85024500    1.76650300    1.86881100
 Zn                -0.41720900    2.84585000    0.25662400
 Br                -0.62727400    5.17339300   -0.10484300
 H                  1.11770900    1.11256800   -1.58652400

65
6TS6   SCF Done:  E(UM06) =  -1746.17985927
 C                  0.37062200    0.61164500    3.32608700
 C                  1.06288000   -0.51155300    3.78024200
 C                  1.63165200   -1.38920900    2.81134300
 C                  1.47734100   -1.07866900    1.43955300
 C                  0.27611700    0.81795400    1.93341700
 C                  2.35513600   -2.58198700    3.15418400
 C                  2.03266400   -1.94913000    0.43347500
 C                  2.73320700   -3.12198800    0.80043400
 C                  2.87747600   -3.40653700    2.20024200
 C                  3.25778800   -3.95227800   -0.23297500
 C                  3.05722600   -3.56572200   -1.56000100
 C                  2.34629100   -2.37176600   -1.80766500
 H                  2.48772000   -2.83418100    4.20046800
 H                 -0.25595700    1.68989000    1.56310500
 H                  3.41542400   -4.29696400    2.50657000
 H                  2.18619000   -2.02854900   -2.82655000
 C                  4.00929500   -5.21075200    0.12592300
 H                  3.38294200   -5.88945900    0.71753500
 H                  4.34344800   -5.75507200   -0.75791100
 H                  4.89563100   -4.98136300    0.73013300
 C                  3.56804000   -4.35833600   -2.74095400
 H                  4.65983800   -4.45656700   -2.72370400
 H                  3.14836300   -5.37095500   -2.76492800
 H                  3.29667700   -3.86789300   -3.68020100
 C                  1.21715800   -0.81073800    5.25079200
 H                  0.73277100   -0.05770100    5.87290100
 H                  0.77882100   -1.78392800    5.50356400
 H                  2.27547400   -0.84860300    5.53636800
 C                 -0.27592900    1.62135200    4.24539500
 H                 -1.06219900    1.16651300    4.85962600
 H                  0.45467000    2.07395000    4.92554200
 H                 -0.72969800    2.43247400    3.66966300
 N                  0.80672800    0.02233400    1.01330800
 N                  1.84983600   -1.59122000   -0.85842300
 Fe                 0.68880100    0.29874500   -1.25329400
 Br                 0.68021900    5.00004300    0.49221100
 C                  3.81709400    1.46758700   -3.63191800
 H                  4.76733600    1.73946500   -3.16888800
 H                  3.43438400    2.32752200   -4.19460300
 H                  3.95861100    0.65001200   -4.34556500
 C                  2.80174200    1.08035000   -2.57837400
 O                  2.99346900    1.31332000   -1.36483600
 O                  1.70348000    0.52372800   -2.98838900
 Zn                 0.61814200    2.91125100   -0.73738000
 C                 -7.99855000   -1.63147100    0.76445300
 C                 -6.64284700   -1.34552900    0.88140900
 C                 -5.87119000   -1.10118100   -0.26626300
 C                 -6.47603500   -1.14753500   -1.52944500
 C                 -7.84105800   -1.43650900   -1.63029000
 C                 -8.60962300   -1.67972600   -0.49393000
 H                 -8.58355500   -1.81736000    1.66173200
 H                 -6.15401900   -1.30299200    1.85007700
 H                 -5.90047100   -0.96004500   -2.42855800
 H                 -8.30056700   -1.46870100   -2.61509100
 H                 -9.66898300   -1.90241500   -0.58311300
 O                 -4.55267600   -0.83060400   -0.04748000
 C                 -3.70320900   -0.57564700   -1.16896700
 H                 -4.07851600    0.28883900   -1.73538500
 H                 -3.70102100   -1.44633200   -1.84135800
 C                 -2.29380000   -0.29843800   -0.64888700
 H                 -2.34924400    0.56274300    0.03001800
 C                 -1.28798000   -0.03827300   -1.77198600
 H                 -1.59436900    0.81542000   -2.39170100
 H                 -1.98578600   -1.15780200   -0.03703400
 H                 -1.21383200   -0.91115300   -2.44339500

65
4IN9   SCF Done:  E(UM06) =  -1746.19091627
 C                 -4.13442000    1.07927500   -2.10401700
 C                 -4.77987200   -0.15794600   -2.09343700
 C                 -4.17379000   -1.23157100   -1.37609600
 C                 -2.94989000   -0.99418500   -0.70514600
 C                 -2.91711600    1.20030000   -1.39826600
 C                 -4.74179900   -2.54821000   -1.29902500
 C                 -2.30070600   -2.05957800    0.02663700
 C                 -2.88760200   -3.34729300    0.08160700
 C                 -4.13131300   -3.55290300   -0.60623100
 C                 -2.21898500   -4.37270000    0.81299100
 C                 -1.01279500   -4.05910900    1.44066000
 C                 -0.52274100   -2.74050800    1.31549300
 H                 -5.67947500   -2.74927900   -1.80553200
 H                 -2.39080800    2.15201500   -1.38783800
 H                 -4.59668700   -4.53198000   -0.57563300
 H                  0.41402200   -2.46951800    1.79747900
 C                 -2.82102100   -5.75456000    0.89262300
 H                 -2.93923400   -6.19260300   -0.10597600
 H                 -2.20529100   -6.43542300    1.48129400
 H                 -3.81669000   -5.72578900    1.35196100
 C                 -0.21084200   -5.05506400    2.24593800
 H                 -0.77749000   -5.43571200    3.10398300
 H                  0.09057400   -5.91963600    1.64296300
 H                  0.70104300   -4.59210600    2.63410700
 C                 -6.08591600   -0.37985000   -2.81657800
 H                 -5.98844600   -1.16365600   -3.57777700
 H                 -6.87222800   -0.70061500   -2.12238100
 H                 -6.43477400    0.52452000   -3.31602100
 C                 -4.67110800    2.29179600   -2.82869700
 H                 -4.77031300    2.11132800   -3.90557600
 H                 -5.65824900    2.58651800   -2.45353900
 H                 -4.00126200    3.14649300   -2.69871800
 N                 -2.34063700    0.21781300   -0.72157600
 N                 -1.12631900   -1.77393400    0.64201800
 Fe                -0.43506200    0.37005100    0.43341600
 C                  8.22771300   -1.98875500   -0.19220700
 C                  7.01319900   -1.52981700    0.30518400
 C                  5.95866800   -1.23050900   -0.57286900
 C                  6.13874300   -1.39626100   -1.95261800
 C                  7.36681200   -1.85903200   -2.43720000
 C                  8.41471900   -2.15824100   -1.56915600
 H                  9.03554700   -2.21477600    0.49933800
 H                  6.85266200   -1.39044300    1.36998500
 H                  5.34013600   -1.16578200   -2.64834500
 H                  7.49661400   -1.98202700   -3.50965900
 H                  9.36483800   -2.51576700   -1.95558000
 O                  4.80842500   -0.79061000    0.01161100
 C                  3.68651000   -0.47441100   -0.81575500
 H                  3.39230600   -1.36107100   -1.39786800
 H                  3.95346400    0.32259700   -1.52439900
 C                  2.54074700   -0.02377600    0.08810600
 H                  2.38334900   -0.81086200    0.83965000
 C                  1.25029200    0.26820400   -0.69305100
 H                  0.96413000   -0.62104000   -1.28893700
 H                  2.86704000    0.86547600    0.64127000
 C                 -1.73251500    1.74525900    4.35981800
 H                 -1.06202500    1.14178900    4.98328000
 H                 -2.71008800    1.25477200    4.35976900
 H                 -1.80663100    2.74690900    4.78601700
 C                 -1.17562400    1.79756600    2.94932300
 O                 -1.29033000    0.73487700    2.24796600
 O                 -0.62452500    2.86803900    2.56741900
 Zn                 0.17277400    2.73664100    0.65262900
 Br                 0.91185300    4.79746400   -0.25888900
 H                  1.41153700    1.07954500   -1.41111600

65
6IN9   SCF Done:  E(UM06) =  -1746.18010551
 C                 -2.77798000    0.95953500   -3.22813500
 C                 -3.77555700   -0.02031400   -3.17425600
 C                 -3.72734200   -0.97519100   -2.11891500
 C                 -2.67511000   -0.88790200   -1.17649000
 C                 -1.78130800    0.95354100   -2.23143900
 C                 -4.68576100   -2.03228700   -1.95189100
 C                 -2.58909000   -1.82158300   -0.08453600
 C                 -3.54873200   -2.85131200    0.05670700
 C                 -4.59878400   -2.92441800   -0.92195400
 C                 -3.42886000   -3.74862900    1.15613300
 C                 -2.37202200   -3.55879900    2.05305500
 C                 -1.47956700   -2.49314300    1.82304300
 H                 -5.50003200   -2.12461800   -2.66249300
 H                 -1.00557600    1.71506900   -2.23470700
 H                 -5.34647000   -3.70548500   -0.83646700
 H                 -0.65678200   -2.30311500    2.50606100
 C                 -4.43175800   -4.86242000    1.33067700
 H                 -4.45626600   -5.51454400    0.44909100
 H                 -4.20542600   -5.48586300    2.19637100
 H                 -5.44512900   -4.46390200    1.46458600
 C                 -2.14338500   -4.44045100    3.25898900
 H                 -2.99930000   -4.42504400    3.94401100
 H                 -1.97173700   -5.48503300    2.97316100
 H                 -1.26659000   -4.10526700    3.82031000
 C                 -4.88508200   -0.08222800   -4.19488700
 H                 -4.87752500   -1.04023800   -4.72931300
 H                 -5.86746400    0.01276700   -3.71644300
 H                 -4.80153000    0.71157000   -4.93786500
 C                 -2.72292200    2.02817100   -4.29496400
 H                 -2.63041300    1.59821900   -5.29942100
 H                 -3.62210600    2.65519700   -4.28686300
 H                 -1.86473600    2.68686000   -4.13584200
 N                 -1.71888100    0.07106000   -1.24210100
 N                 -1.56850800   -1.65208000    0.79623000
 Fe                -0.14172300   -0.03521100    0.37111300
 C                  8.77514800   -1.47473400   -0.43957200
 C                  7.49812800   -1.30549900    0.08341900
 C                  6.42139900   -1.00274700   -0.76623000
 C                  6.64346400   -0.87154900   -2.14370400
 C                  7.93426600   -1.04503600   -2.65439500
 C                  9.00434600   -1.34623800   -1.81459500
 H                  9.59878600   -1.70813500    0.23056800
 H                  7.30387400   -1.40092800    1.14744300
 H                  5.82768300   -0.63526200   -2.81717300
 H                  8.09525800   -0.94008900   -3.72456600
 H                 10.00307400   -1.47826000   -2.22076300
 O                  5.21008500   -0.85768000   -0.15881600
 C                  4.06395900   -0.55758500   -0.95960800
 H                  3.91826500   -1.34736700   -1.71182900
 H                  4.21835800    0.39235000   -1.49239400
 C                  2.84746700   -0.46309900   -0.04110400
 H                  2.76649100   -1.40733200    0.51347800
 C                  1.55004400   -0.16561100   -0.80184900
 H                  1.34496900   -0.95531600   -1.54362300
 H                  3.04435800    0.31628400    0.70628400
 C                  1.36583300    0.52488200    4.45237600
 H                  2.43816600    0.40222500    4.25847300
 H                  0.99463800   -0.41917300    4.86082400
 H                  1.22908700    1.33459700    5.17096800
 C                  0.67063600    0.84736200    3.14276600
 O                  0.45770900   -0.13114600    2.34647600
 O                  0.36975500    2.05193400    2.91475300
 Zn                -0.55518600    2.48561900    1.09946200
 Br                -1.19328300    4.77011900    0.77103900
 H                  1.64212600    0.77854600   -1.36108900

93
4IN10   SCF Done:  E(UM06) =  -2212.85790027
 C                  1.84096600    1.55956500   -3.42607100
 C                  2.14131000    2.86321700   -3.02902600
 C                  1.92530300    3.21492200   -1.66609200
 C                  1.40859200    2.23417700   -0.78527400
 C                  1.34052800    0.66643800   -2.45514600
 C                  2.20945800    4.51741800   -1.13454200
 C                  1.17400700    2.55298200    0.60049400
 C                  1.48350300    3.84083600    1.09989800
 C                  2.00335700    4.81359400    0.18082500
 C                  1.26628000    4.11193500    2.48117000
 C                  0.76386200    3.08576400    3.28302800
 C                  0.47518400    1.84629500    2.67857900
 H                  2.59971800    5.28363200   -1.79515900
 H                  1.10880200   -0.35414200   -2.74760700
 H                  2.23491000    5.80928000    0.54228800
 H                  0.07138600    1.03229000    3.27089000
 C                  1.57653900    5.47937300    3.03852600
 H                  0.97852300    6.25105400    2.53867000
 H                  1.37004000    5.54203900    4.10754100
 H                  2.63127900    5.73955600    2.88699300
 C                  0.49911700    3.24412900    4.76251700
 H                  1.40758000    3.51483400    5.31344100
 H                 -0.24838500    4.02155000    4.96009000
 H                  0.12171100    2.30992000    5.18825400
 C                  2.67566900    3.88960400   -3.99789100
 H                  2.80618200    3.47726900   -4.99907500
 H                  1.99467300    4.74579300   -4.07775100
 H                  3.64729100    4.27817800   -3.66926200
 C                  2.02293400    1.06146300   -4.84102300
 H                  1.40647400    1.62473600   -5.55152700
 H                  3.06468700    1.14425500   -5.17256500
 H                  1.73604800    0.00868300   -4.92019700
 N                  1.12313100    0.97119900   -1.18382600
 N                  0.65581200    1.57512900    1.38944400
 Fe                 0.37573500   -0.44107000    0.53439300
 C                  8.62600200   -3.99710800   -0.88726500
 C                  7.39997000   -3.37350700   -1.08988800
 C                  6.47794400   -3.26795000   -0.03555500
 C                  6.80237300   -3.79500400    1.22178400
 C                  8.03996600   -4.41976900    1.40946900
 C                  8.95687300   -4.52607100    0.36582600
 H                  9.32902000   -4.07182600   -1.71317600
 H                  7.12771400   -2.95898500   -2.05589800
 H                  6.10595100   -3.72536900    2.04945500
 H                  8.28098200   -4.82597000    2.38878500
 H                  9.91496500   -5.01337800    0.52207200
 O                  5.30597400   -2.63999100   -0.33475300
 C                  4.31644400   -2.49136700    0.68776000
 H                  4.73300400   -1.91538300    1.52736000
 H                  4.02110200   -3.48000100    1.06847000
 C                  3.11298200   -1.76861800    0.08536800
 H                  3.46513100   -0.81316100   -0.32618500
 C                  1.98749300   -1.54211900    1.09131100
 H                  1.62464100   -2.49152400    1.50728300
 H                  2.33835300   -0.92474700    1.93699600
 H                  2.75766000   -2.36509500   -0.76564600
 C                 -5.12724800   -1.81014500   -1.54364900
 C                 -3.84175000   -1.29056900   -1.70778900
 C                 -2.77368900   -1.69136500   -0.88581300
 C                 -3.06240300   -2.64033000    0.11432200
 C                 -4.34560200   -3.15412800    0.26852200
 C                 -5.41726100   -2.75476700   -0.55115200
 H                 -5.90650400   -1.46102800   -2.21212400
 H                 -3.66397600   -0.56026600   -2.49464300
 H                 -2.27593100   -2.97526100    0.78395600
 H                 -4.51274200   -3.88897600    1.05222800
 C                 -6.82131300   -3.34472000   -0.33322300
 C                 -6.77110700   -4.88152900   -0.50899800
 H                 -6.08091500   -5.35069500    0.20026100
 H                 -7.76442300   -5.31798200   -0.34559400
 H                 -6.44379100   -5.14930800   -1.52022400
 C                 -7.30375100   -3.00990900    1.09860300
 H                 -7.35753900   -1.92566300    1.24935900
 H                 -8.30245700   -3.42919700    1.27442100
 H                 -6.63172500   -3.41996900    1.86004900
 C                 -7.85298900   -2.78203500   -1.32965100
 H                 -7.95859200   -1.69520600   -1.23661300
 H                 -7.58521200   -3.01227400   -2.36732800
 H                 -8.83536100   -3.22759300   -1.13534900
 C                 -1.40889100   -1.10190600   -1.09333000
 H                 -1.33102600   -0.60066600   -2.06127000
 C                 -0.21146000   -1.87368200   -0.74608900
 C                 -2.83512700   -0.91191300    3.71887400
 H                 -3.32558000   -0.08300500    4.23742200
 H                 -2.15735100   -1.43940800    4.39270100
 H                 -3.62209500   -1.60010700    3.38957500
 C                 -2.10162900   -0.40197500    2.49329700
 O                 -2.73454900    0.44107800    1.76749400
 O                 -0.93971100   -0.82619000    2.25088800
 Zn                -2.02276500    0.71624200   -0.05676700
 Br                -2.61596200    2.72950400   -1.14970600
 H                 -0.36895400   -2.81052200   -0.21316400
 H                  0.54630800   -1.97926900   -1.52428800

93
6IN10   SCF Done:  E(UM06) =  -2212.83825607
 C                 -1.65469800    0.35319100    3.61264600
 C                 -1.31304900    1.65317800    3.99212400
 C                 -0.88591000    2.56206000    2.98084100
 C                 -0.83281800    2.10653300    1.64220800
 C                 -1.55949700    0.01034800    2.24716600
 C                 -0.50179900    3.92029300    3.24274400
 C                 -0.40113000    2.98563400    0.58629000
 C                 -0.03784800    4.32077400    0.87289100
 C                 -0.09976900    4.75481700    2.24044100
 C                  0.38023900    5.16084300   -0.19988000
 C                  0.39469600    4.62543600   -1.48816600
 C                  0.01773500    3.27763100   -1.65689100
 H                 -0.52898900    4.29007900    4.26170300
 H                 -1.80981600   -0.99694800    1.92700600
 H                  0.18701400    5.77194100    2.48258000
 H                  0.03460200    2.82790600   -2.64360200
 C                  0.81266600    6.57813000    0.07927000
 H                  0.03408500    7.13691700    0.61193800
 H                  1.71145600    6.58881000    0.70842800
 H                  1.04597000    7.12231200   -0.83630000
 C                  0.82827700    5.40693500   -2.70561100
 H                  0.23567700    6.31917500   -2.84045400
 H                  1.88203000    5.70063300   -2.63526000
 H                  0.71751500    4.80297100   -3.61059800
 C                 -1.37881000    2.10711300    5.42962900
 H                 -1.73533200    1.31827900    6.09280700
 H                 -0.39101000    2.42237300    5.78754500
 H                 -2.05130900    2.96621400    5.54161300
 C                 -2.11608100   -0.70194600    4.59112100
 H                 -1.35563100   -0.90965000    5.35295500
 H                 -3.03095100   -0.39969600    5.11428500
 H                 -2.32855000   -1.64188300    4.07380100
 N                 -1.17276700    0.84340200    1.29138800
 N                 -0.35777700    2.47214900   -0.66962600
 Fe                -0.93653900    0.31895800   -0.93592700
 C                 -8.95145000   -3.84759500    0.31612300
 C                 -7.62181200   -3.46016400    0.43924000
 C                 -7.08494800   -2.49414500   -0.42726200
 C                 -7.89679800   -1.92424900   -1.41686500
 C                 -9.23257100   -2.32496400   -1.52799600
 C                 -9.76901000   -3.28217800   -0.66940400
 H                 -9.35326600   -4.59696000    0.99350100
 H                 -6.97403200   -3.89012800    1.19725000
 H                 -7.50245100   -1.17856200   -2.09744900
 H                 -9.85380900   -1.87707500   -2.29967300
 H                -10.80734200   -3.58655800   -0.76415700
 O                 -5.77336800   -2.18034900   -0.22428400
 C                 -5.15730500   -1.19553300   -1.05769400
 H                 -5.69611800   -0.24051500   -0.96835900
 H                 -5.20123900   -1.51266500   -2.10974500
 C                 -3.70643200   -1.03375800   -0.60594400
 H                 -3.72368500   -0.78793600    0.46435600
 C                 -2.94811800    0.03343900   -1.39485800
 H                 -3.42047700    1.02169400   -1.27456100
 H                 -2.93525600   -0.20010500   -2.46929100
 H                 -3.21403300   -2.01165100   -0.69598500
 C                  4.44598900   -3.11506700    1.50866900
 C                  3.44577600   -2.14851700    1.40251300
 C                  2.52676000   -2.14248500    0.33902200
 C                  2.66527100   -3.16817000   -0.61334200
 C                  3.66543900   -4.13152200   -0.50318400
 C                  4.58701100   -4.13535000    0.55703000
 H                  5.12075100   -3.06006900    2.35685300
 H                  3.37779800   -1.37333700    2.16418100
 H                  1.98047600   -3.21849200   -1.45538300
 H                  3.72238300   -4.90079500   -1.26971000
 C                  5.67677600   -5.21903500    0.63255400
 C                  5.01527000   -6.61541500    0.71745300
 H                  4.38013200   -6.81751800   -0.15150700
 H                  5.77995200   -7.40146700    0.76231200
 H                  4.38952900   -6.69741000    1.61380800
 C                  6.56265700   -5.15160100   -0.63462800
 H                  7.05409600   -4.17529600   -0.71579700
 H                  7.34097500   -5.92464700   -0.60110000
 H                  5.97765300   -5.30653800   -1.54744200
 C                  6.58848200   -5.04707600    1.86263600
 H                  7.11142200   -4.08395700    1.85049400
 H                  6.02495800   -5.11783800    2.80018200
 H                  7.34865900   -5.83689500    1.87329600
 C                  1.47941000   -1.05573200    0.24536000
 H                  1.32070600   -0.64761700    1.24974100
 C                  0.14374300   -1.40635900   -0.38588900
 C                  0.93242500   -0.07214800   -4.88509900
 H                  1.92971100    0.02316500   -5.31765000
 H                  0.22436800    0.58300600   -5.40020600
 H                  0.58270800   -1.10248000   -5.02228100
 C                  0.95581400    0.23906900   -3.40051700
 O                  2.07241300    0.25035100   -2.81600900
 O                 -0.17313700    0.46506300   -2.84469300
 H                 -0.51567700   -1.99922700    0.26824100
 H                  0.23837600   -1.93272300   -1.34272100
 Zn                 2.37376400    0.43324000   -0.80105100
 Br                 3.70491700    2.37763400   -0.46214000

64
4TS7   SCF Done:  E(UM06) =  -1518.94983078
 C                  1.09350300    3.56060000    0.33371100
 C                  2.38780400    3.74276300   -0.15537400
 C                  3.16819200    2.58672300   -0.45312500
 C                  2.59450200    1.31171500   -0.23791900
 C                  0.62607900    2.23896700    0.50825000
 C                  4.51122200    2.64533600   -0.95931200
 C                  3.35367500    0.11502400   -0.52427200
 C                  4.67508100    0.20532700   -1.01954400
 C                  5.22731100    1.51465100   -1.22802900
 C                  5.38697700   -1.00280100   -1.28217700
 C                  4.74442000   -2.21915700   -1.04391000
 C                  3.42057400   -2.19048200   -0.55324200
 H                  4.96863700    3.61363500   -1.13076500
 H                 -0.37603400    2.06325700    0.89074700
 H                  6.23902400    1.60675500   -1.60756800
 H                  2.88072500   -3.11423200   -0.36289900
 C                  6.80181000   -0.93987900   -1.80421200
 H                  7.45477800   -0.39898200   -1.10845300
 H                  7.22727400   -1.93281400   -1.95300300
 H                  6.84559400   -0.41119200   -2.76440100
 C                  5.39445500   -3.56254600   -1.28186600
 H                  5.69370700   -3.69239500   -2.32868800
 H                  6.29137900   -3.69478600   -0.66530600
 H                  4.70292500   -4.37257400   -1.03346600
 C                  2.97166000    5.11794900   -0.37029300
 H                  3.87645600    5.26077000    0.23307600
 H                  3.25621700    5.26722500   -1.41905300
 H                  2.26833400    5.90734300   -0.10310800
 C                  0.17108100    4.70419400    0.68696900
 H                  0.59439800    5.34077400    1.47283700
 H                 -0.03526900    5.34461200   -0.17877000
 H                 -0.78803800    4.32592000    1.05193800
 N                  1.33540300    1.15544800    0.23818400
 N                  2.74962300   -1.07698900   -0.29958600
 Fe                 0.76005400   -0.97025200    0.59161900
 C                 -8.70558300    0.74784000   -2.00551200
 C                 -7.35371400    0.91979400   -1.72962500
 C                 -6.77266900    0.27816600   -0.62402300
 C                 -7.56161900   -0.53675900    0.19814400
 C                 -8.92040400   -0.69929700   -0.09284000
 C                 -9.50108500   -0.06368400   -1.18822200
 H                 -9.14236600    1.25077600   -2.86464200
 H                 -6.72237600    1.54546400   -2.35321100
 H                 -7.13361400   -1.04323100    1.05561700
 H                 -9.52401500   -1.33369500    0.55144400
 H                -10.55698900   -0.19647600   -1.40548800
 O                 -5.44113600    0.51126100   -0.43819400
 C                 -4.78428000   -0.09455900    0.67423800
 H                 -4.85034900   -1.18966500    0.60197700
 H                 -5.26793400    0.21336000    1.61176600
 C                 -3.31651600    0.35534000    0.64668700
 H                 -2.89274900    0.06534500   -0.32458100
 C                 -2.51394900   -0.25000300    1.75121900
 H                 -2.31451700   -1.31704200    1.76625600
 H                 -3.29761100    1.45118300    0.69810300
 C                 -1.35590000   -2.95014400   -2.18559700
 H                 -2.42262400   -2.79656400   -1.98795800
 H                 -1.14236900   -4.01996900   -2.21905500
 H                 -1.13975600   -2.49299800   -3.15678600
 C                 -0.54289500   -2.26974600   -1.10609400
 O                  0.19819300   -2.93267400   -0.32847400
 O                 -0.61901800   -0.99368000   -0.98604200
 Br                 0.99630500   -1.11880700    3.02138200
 H                 -2.22279200    0.31452100    2.63024900

64
6TS7   SCF Done:  E(UM06) =  -1518.95080933
 C                  0.46740700    3.40420400    0.80538700
 C                  1.62237500    3.79370300    0.12653300
 C                  2.50854600    2.77702500   -0.33501200
 C                  2.16963400    1.42444700   -0.09560500
 C                  0.23206900    2.02350100    0.98427900
 C                  3.73722300    3.05206200   -1.02666400
 C                  3.05542400    0.36836900   -0.52512300
 C                  4.26504300    0.67025700   -1.19276900
 C                  4.57176700    2.05204800   -1.43482000
 C                  5.11268100   -0.40765400   -1.58381000
 C                  4.70956200   -1.71041400   -1.28533700
 C                  3.47993900   -1.89171000   -0.61482300
 H                  4.01085800    4.08247300   -1.22562000
 H                 -0.65493500    1.69141700    1.51416800
 H                  5.49100200    2.30720700   -1.95080000
 H                  3.13119100   -2.89222400   -0.37097900
 C                  6.41075000   -0.11972000   -2.29840500
 H                  7.06509200    0.51465000   -1.68805600
 H                  6.96013000   -1.03217100   -2.53297100
 H                  6.23258900    0.41309700   -3.24055400
 C                  5.52291500   -2.93315900   -1.64163700
 H                  5.67904100   -3.01862100   -2.72358000
 H                  6.51155800   -2.91660000   -1.16800100
 H                  5.01513400   -3.84295900   -1.30887400
 C                  1.95193400    5.24628400   -0.11648900
 H                  2.89669000    5.52291400    0.36765400
 H                  2.06604500    5.45124500   -1.18778000
 H                  1.17695100    5.91092200    0.26678000
 C                 -0.54118300    4.38470000    1.35789000
 H                 -0.08909500    5.06542400    2.08868500
 H                 -0.98691000    5.00009900    0.56736900
 H                 -1.35581700    3.85669900    1.86170500
 N                  1.03319400    1.06404900    0.54934200
 N                  2.68138200   -0.90140900   -0.24930200
 Fe                 0.72733000   -1.15590000    0.76632000
 C                 -8.28417400    0.85651600   -1.98992700
 C                 -6.90600500    0.90461000   -1.81213800
 C                 -6.30486500    0.18485700   -0.76720400
 C                 -7.09994600   -0.58171700    0.09443100
 C                 -8.48524800   -0.61948200   -0.09779900
 C                 -9.08599500    0.09343100   -1.13310900
 H                 -8.73653300    1.41821700   -2.80334400
 H                 -6.26923500    1.49032600   -2.46816100
 H                 -6.65672700   -1.14606900    0.90689400
 H                 -9.09366200   -1.21752000    0.57602600
 H                -10.16237500    0.05719100   -1.27393800
 O                 -4.94750600    0.29759500   -0.67669500
 C                 -4.26601500   -0.40802000    0.35910800
 H                 -4.44407700   -1.48836800    0.26141100
 H                 -4.64163300   -0.08990400    1.34214800
 C                 -2.76795300   -0.09665500    0.22181900
 H                 -2.43906400   -0.41076900   -0.77508000
 C                 -1.95058600   -0.77536000    1.27802200
 H                 -1.85537700   -1.85957500    1.24997200
 H                 -2.65052000    0.99359900    0.27056700
 C                 -0.58369900   -3.46881700   -2.27766600
 H                 -1.48666300   -3.98299700   -1.92955500
 H                  0.17945000   -4.23658500   -2.44162700
 H                 -0.79917600   -2.94726400   -3.21200400
 C                 -0.11814400   -2.49850800   -1.21344600
 O                  0.27723100   -2.97654900   -0.08401100
 O                 -0.12296600   -1.25676500   -1.40942800
 Br                 1.16174900   -1.32312200    3.18236700
 H                 -1.86258500   -0.33271800    2.26705000

64
4IN11   SCF Done:  E(UM06) =  -1518.96511709
 C                  1.92764100    3.79271400   -0.30403000
 C                  3.30026200    3.54396500   -0.28567700
 C                  3.74110800    2.19004600   -0.21495900
 C                  2.76949200    1.16165800   -0.16892500
 C                  1.05056200    2.68765400   -0.25052300
 C                  5.12635900    1.81240800   -0.18356600
 C                  3.17900000   -0.22148200   -0.09346100
 C                  4.55164900   -0.56137000   -0.05388000
 C                  5.51120600    0.50550300   -0.10537600
 C                  4.91084000   -1.93837400    0.03983800
 C                  3.88977400   -2.88844300    0.08362300
 C                  2.55283300   -2.43663200    0.02850000
 H                  5.88534900    2.58620200   -0.21923800
 H                 -0.02333100    2.85474000   -0.26038800
 H                  6.56870800    0.26631400   -0.07913100
 H                  1.72878300   -3.14390700    0.05180900
 C                  6.36721000   -2.33184800    0.09470000
 H                  6.86255300   -1.88895400    0.96752600
 H                  6.49614400   -3.41305600    0.15517100
 H                  6.90604600   -1.98154200   -0.79414900
 C                  4.14161600   -4.37462500    0.19054200
 H                  4.72894000   -4.75215000   -0.65500100
 H                  4.68572700   -4.62921000    1.10773100
 H                  3.19577300   -4.92330400    0.20740300
 C                  4.31270400    4.66226200   -0.33568600
 H                  4.95520400    4.65250700    0.55320600
 H                  4.96887200    4.56231600   -1.20893500
 H                  3.83778300    5.64253900   -0.38936100
 C                  1.33570700    5.18123900   -0.37649400
 H                  1.63417100    5.79699100    0.48014700
 H                  1.64649500    5.71052900   -1.28498400
 H                  0.24281400    5.13414100   -0.38122900
 N                  1.43830700    1.42461000   -0.18548700
 N                  2.20534300   -1.16206100   -0.05568600
 Fe                 0.16953100   -0.40455100   -0.02004200
 C                 -8.87254500   -0.77956800    0.05099100
 C                 -7.52715200   -1.12667500    0.09713100
 C                 -6.53916600   -0.13227700    0.01174000
 C                 -6.91713600    1.21035900   -0.12077100
 C                 -8.27536600    1.54313200   -0.16536300
 C                 -9.25842900    0.55971600   -0.08079400
 H                 -9.62657100   -1.55972600    0.11886500
 H                 -7.21035000   -2.15996800    0.20040900
 H                 -6.17117700    1.99399800   -0.18758800
 H                 -8.55822200    2.58800700   -0.26746400
 H                -10.31032400    0.82834900   -0.11610800
 O                 -5.25043200   -0.57426900    0.06670800
 C                 -4.19100600    0.37699300   -0.02030900
 H                 -4.27381100    1.10750400    0.79757700
 H                 -4.25909500    0.92426400   -0.97272900
 C                 -2.86831500   -0.39032700    0.07203100
 H                 -2.83086700   -0.91061000    1.03466800
 C                 -1.67949800    0.53926500   -0.06915100
 H                 -1.60675900    1.27981100    0.73166600
 H                 -2.85777900   -1.15713000   -0.70878100
 C                 -0.53367800   -2.50878300   -3.37743700
 H                 -0.57776400   -3.58813200   -3.21843300
 H                  0.24376000   -2.25986600   -4.10529100
 H                 -1.49275100   -2.17652500   -3.79250900
 C                 -0.28646300   -1.78457000   -2.07122100
 O                 -0.48540700   -2.35062500   -0.96289500
 O                  0.10953600   -0.56480200   -2.10615200
 Br                 0.04525100   -0.61529200    2.43354200
 H                 -1.59028400    0.99752500   -1.05966700

64
6IN11   SCF Done:  E(UM06) =  -1518.96331947
 C                  0.10020500    3.42435300    0.49288300
 C                  1.35136600    3.85744900    0.05315800
 C                  2.34203500    2.87450100   -0.23638700
 C                  2.00990900    1.50808600   -0.07817700
 C                 -0.11729100    2.03607000    0.62189000
 C                  3.67076500    3.19841000   -0.67569000
 C                  2.98930900    0.48629600   -0.35677300
 C                  4.29544400    0.83657700   -0.77217700
 C                  4.60005400    2.23092800   -0.92706400
 C                  5.23450900   -0.20942500   -1.01042200
 C                  4.81838200   -1.52793000   -0.81931700
 C                  3.48465100   -1.75583600   -0.41095800
 H                  3.94375400    4.24004000   -0.80389000
 H                 -1.07935700    1.67331100    0.96755900
 H                  5.59359800    2.52283800   -1.24947600
 H                  3.12360200   -2.76966600   -0.25791300
 C                  6.63803200    0.12863500   -1.45122700
 H                  7.14718400    0.75081700   -0.70491900
 H                  7.24457600   -0.76441400   -1.60589800
 H                  6.63216200    0.69302400   -2.39173100
 C                  5.72220400   -2.72132200   -1.02594000
 H                  6.08949300   -2.78316500   -2.05739700
 H                  6.59842300   -2.68649800   -0.36785800
 H                  5.18690800   -3.65026000   -0.80965900
 C                  1.67410600    5.32195600   -0.11398200
 H                  2.50089000    5.62056400    0.54229000
 H                  1.98353500    5.54229700   -1.14278000
 H                  0.82005000    5.95875000    0.11887000
 C                 -1.03041700    4.36552000    0.83868600
 H                 -0.75587200    5.05126600    1.64878200
 H                 -1.32959300    4.97609300   -0.02143900
 H                 -1.91162200    3.80633100    1.16567900
 N                  0.78639000    1.10667000    0.34780100
 N                  2.60226200   -0.79582000   -0.19194000
 Fe                 0.39989100   -1.11509000    0.53060600
 C                 -8.35078900    0.47937400   -1.69062100
 C                 -6.96969900    0.33691400   -1.76412100
 C                 -6.23819300   -0.05024000   -0.62914300
 C                 -6.90959200   -0.29257400    0.57687300
 C                 -8.29960200   -0.14487000    0.63431900
 C                 -9.02820900    0.23975000   -0.48924400
 H                 -8.90362800    0.77896300   -2.57753700
 H                 -6.42902700    0.51775400   -2.68825100
 H                 -6.36605400   -0.59494600    1.46454500
 H                 -8.81044000   -0.33644700    1.57476800
 H                -10.10732900    0.35092900   -0.43423800
 O                 -4.89095200   -0.15993600   -0.80300800
 C                 -4.07679500   -0.54519900    0.30772500
 H                 -4.39169700   -1.53082800    0.67996600
 H                 -4.20017800    0.17814500    1.12794400
 C                 -2.62189900   -0.58762400   -0.15921200
 H                 -2.54638400   -1.30082000   -0.98739700
 C                 -1.66019800   -0.95897900    0.96547800
 H                 -1.84542700   -1.97468900    1.34319300
 H                 -2.37379200    0.39284000   -0.58801300
 C                  0.03683800   -3.37580200   -2.76122200
 H                 -0.89556300   -3.93797000   -2.63476000
 H                  0.85356000   -4.10353400   -2.78975400
 H                 -0.00613800   -2.81474200   -3.69652300
 C                  0.21362400   -2.44445100   -1.58599900
 O                  0.48125300   -2.94373000   -0.43062100
 O                  0.08626500   -1.19603400   -1.70700900
 Br                 1.23328400   -1.50222900    2.82257000
 H                 -1.73334700   -0.27737700    1.82421100

72
3IN12   SCF Done:  E(UM06) =  -1788.25573270
 C                  0.54601300   -1.86429900   -1.63990800
 C                 -0.40182600   -0.80631500   -1.72472400
 C                  3.99396100    2.32768400   -1.43439600
 C                  3.44329800    3.56933900   -1.11464400
 C                  2.15033700    3.60137000   -0.51549900
 C                  1.48414200    2.37463700   -0.27371800
 C                  3.23544000    1.17123900   -1.14900400
 C                  1.48588700    4.81599900   -0.13647400
 C                  0.17750500    2.36308600    0.34013600
 C                 -0.44821800    3.57735700    0.70993000
 C                  0.25166600    4.80316700    0.44580700
 C                 -1.73091100    3.52754600    1.33033200
 C                 -2.30806900    2.27646100    1.54643000
 C                 -1.59917200    1.12773600    1.13327200
 H                  1.97866700    5.76593400   -0.31274400
 H                  3.64469400    0.19194200   -1.38708400
 H                 -0.21235200    5.74398800    0.72143400
 H                 -2.02273100    0.14054600    1.28877000
 C                 -2.42213200    4.80662500    1.73709600
 H                 -2.57199000    5.46846300    0.87525200
 H                 -3.40000600    4.61773600    2.18179000
 H                 -1.82646100    5.36370200    2.47101200
 C                 -3.65756200    2.08679000    2.19974500
 H                 -3.68001100    2.49881200    3.21568500
 H                 -4.45813700    2.57359300    1.63017200
 H                 -3.90411200    1.02362100    2.26732500
 C                  4.18079200    4.85926200   -1.38148300
 H                  5.14589300    4.68705300   -1.85934700
 H                  3.59895400    5.52035200   -2.03523300
 H                  4.36437500    5.40823100   -0.44962300
 C                  5.35733000    2.16024100   -2.06449500
 H                  5.42262700    2.66328600   -3.03660900
 H                  6.15212100    2.56966900   -1.42987300
 H                  5.58048000    1.10152100   -2.22553000
 N                  2.03287000    1.17609300   -0.59461100
 N                 -0.40755300    1.15431500    0.54963400
 Fe                 0.71472400   -0.53474700    0.07322200
 Br                 3.89004700   -4.04693400    0.15890500
 C                  0.59670200   -1.46855800    4.05184400
 H                  1.28381500   -2.29965200    4.25401900
 H                 -0.39657100   -1.75843100    4.40327400
 H                  0.95693900   -0.59388000    4.59931000
 C                  0.57624100   -1.20046300    2.55943100
 O                  1.43888000   -0.39074600    2.07145400
 O                 -0.24374500   -1.79858300    1.80861500
 Zn                 2.28676900   -2.31208500    0.11068700
 H                 -0.13717800    0.04724100   -2.34850400
 H                  1.37585800   -1.83646400   -2.34381300
 C                 -1.84424700   -0.94895300   -1.47093200
 C                 -2.74079400    0.01041100   -1.98256000
 C                 -2.40255400   -2.01181600   -0.73789600
 C                 -4.11363200   -0.09895300   -1.78852300
 H                 -2.34877100    0.84660100   -2.55869400
 C                 -3.78052900   -2.11248500   -0.54473800
 H                 -1.75599200   -2.76102100   -0.29230000
 C                 -4.67627400   -1.16680700   -1.06638600
 H                 -4.75858300    0.66307300   -2.21931500
 H                 -4.15095400   -2.95563100    0.02824400
 C                 -6.20167800   -1.26333600   -0.88733800
 C                 -6.72198900    0.00032200   -0.16126400
 H                 -6.27472800    0.09021300    0.83583800
 H                 -6.48845900    0.91454800   -0.71755800
 H                 -7.81149200   -0.04710400   -0.04054600
 C                 -6.87678700   -1.36561700   -2.27629300
 H                 -7.96711800   -1.42691700   -2.16945500
 H                 -6.65090600   -0.49638900   -2.90294800
 H                 -6.53609000   -2.25970600   -2.81064300
 C                 -6.61834900   -2.49492600   -0.06058800
 H                 -6.30882000   -3.43068400   -0.53942100
 H                 -6.19323500   -2.47191900    0.94944900
 H                 -7.70946400   -2.52070800    0.04010000
 H                  0.17638600   -2.87164400   -1.45314400

72
5IN12   SCF Done:  E(UM06) =  -1788.27895179 
 C                 -5.75246800   -0.56981600   -0.77959700
 C                 -4.85479900   -1.61198800   -1.02278300
 C                 -3.75160300   -1.84542400   -0.18750900
 C                 -3.57530900   -0.97204300    0.90564000
 C                 -4.47250800    0.06415900    1.13957200
 C                 -5.58824600    0.29426100    0.31095400
 H                 -6.59142500   -0.44537800   -1.45576200
 H                 -5.02060400   -2.26617700   -1.87635800
 H                 -2.72522700   -1.09483800    1.57110600
 H                 -4.29654500    0.71051600    1.99560800
 C                 -6.55715700    1.44806000    0.62479300
 C                 -7.16517900    1.24085300    2.03288700
 H                 -6.39371600    1.21583400    2.80950100
 H                 -7.85694200    2.05741700    2.27471700
 H                 -7.72090200    0.29772000    2.08393100
 C                 -5.78992700    2.79181500    0.59481500
 H                 -5.36135100    2.97448300   -0.39797400
 H                 -6.46507100    3.62391600    0.83036900
 H                 -4.97128600    2.81029400    1.32196700
 C                 -7.71410700    1.53543800   -0.38846500
 H                 -7.35181800    1.71309600   -1.40771000
 H                 -8.31978400    0.62215600   -0.39578700
 H                 -8.37519600    2.36828200   -0.12297400
 C                 -2.84829000   -2.96992700   -0.48180100
 H                 -3.08114100   -3.51087500   -1.39940800
 C                 -1.80821800   -3.39002500    0.25382100
 H                 -1.50985200   -2.90811400    1.18059100
 H                 -1.21588100   -4.24265600   -0.06527100
 C                  5.06224100    1.86840100    1.30788900
 C                  4.82189900    2.89639600    0.39277700
 C                  3.56273200    2.92973900   -0.27577700
 C                  2.61907100    1.91662900    0.01288100
 C                  4.04970900    0.90693700    1.51299900
 C                  3.19383600    3.93951400   -1.22855700
 C                  1.32504500    1.91630500   -0.62894700
 C                  0.98958000    2.92739400   -1.55886100
 C                  1.97228300    3.93737100   -1.83804300
 C                 -0.30138300    2.89357100   -2.16421800
 C                 -1.17712500    1.86695100   -1.80378700
 C                 -0.73421500    0.90823000   -0.86627500
 H                  3.90380600    4.72306900   -1.46921600
 H                  4.20136500    0.09166800    2.21558100
 H                  1.73538100    4.71962500   -2.55080000
 H                 -1.39271100    0.09652800   -0.57085900
 C                 -0.68849700    3.95527500   -3.16446600
 H                  0.01153800    3.97712600   -4.00838000
 H                 -1.68807800    3.79072700   -3.56775100
 H                 -0.67371800    4.95258500   -2.70730300
 C                 -2.57131300    1.72780500   -2.36950500
 H                 -3.18613100    2.60893300   -2.15013800
 H                 -2.55428300    1.60366800   -3.45898800
 H                 -3.07938200    0.85844100   -1.94418500
 C                  5.85176800    3.96079600    0.10234700
 H                  6.76810900    3.81213800    0.67441800
 H                  6.12107700    3.96836000   -0.96083900
 H                  5.46655900    4.95905000    0.34415800
 C                  6.35295100    1.73197200    2.08180400
 H                  7.21523500    1.60777200    1.41619900
 H                  6.54697100    2.60958400    2.70976800
 H                  6.31684300    0.85851100    2.73902000
 N                  2.87807900    0.91718500    0.89260700
 N                  0.46494600    0.92002500   -0.29922100
 Fe                 1.32298200   -0.62164600    1.02523400
 Br                 2.29137600   -4.41252900   -2.02307200
 C                 -0.15187500   -1.30602300    4.69489500
 H                  0.58057200   -1.10112700    5.47816600
 H                 -0.41567600   -2.36992800    4.73292900
 H                 -1.06665300   -0.73174600    4.86449500
 C                  0.41970300   -0.99588000    3.33039700
 O                  1.67457000   -0.92943800    3.15327100
 O                 -0.36531900   -0.82687800    2.33632300
 Zn                 1.85544800   -2.57166000   -0.52970400

72
3TS8   SCF Done:  E(UM06) =  -1788.24096336
 C                 -0.64220200   -0.45484200   -2.36863000
 H                 -0.41804300    0.55203500   -2.72102900
 C                  0.35591400   -1.37073200   -2.39155500
 H                  1.32469100   -1.11695400   -2.80853800
 C                  2.93393100    2.96140600   -1.62738900
 C                  2.24854300    3.99764300   -0.98144100
 C                  1.18100400    3.64470000   -0.11148700
 C                  0.87398400    2.27616200    0.06674900
 C                  2.56165400    1.63131000   -1.36094900
 C                  0.37977700    4.59974700    0.60559000
 C                 -0.20884900    1.87750700    0.90955700
 C                 -0.98214600    2.83036500    1.60881400
 C                 -0.64344700    4.21459100    1.42479100
 C                 -2.03914100    2.36335500    2.43931800
 C                 -2.26458800    0.98398000    2.50699300
 C                 -1.43465800    0.12429700    1.75909500
 H                  0.59627900    5.65642400    0.49171100
 H                  3.11071800    0.81719400   -1.82156400
 H                 -1.21729700    4.97303200    1.94656200
 H                 -1.58945700   -0.94948400    1.78327500
 C                 -2.88027500    3.35008600    3.21179200
 H                 -3.44058900    4.00768200    2.53484500
 H                 -3.60164600    2.85310300    3.86153200
 H                 -2.25530700    3.99387900    3.84197400
 C                 -3.35994000    0.36962300    3.34758000
 H                 -3.22708400    0.59181700    4.41316100
 H                 -4.35206600    0.73550800    3.05741000
 H                 -3.36496100   -0.71832600    3.23738700
 C                  2.61056000    5.44780100   -1.18688700
 H                  3.48395800    5.56452500   -1.82951000
 H                  1.78274000    6.00166000   -1.64802000
 H                  2.83339900    5.93896900   -0.23210400
 C                  4.08041900    3.20341500   -2.58262400
 H                  3.77653700    3.82172500   -3.43549300
 H                  4.91736500    3.71251100   -2.09013300
 H                  4.46167800    2.25770300   -2.97795600
 N                  1.57236700    1.26729000   -0.53838300
 N                 -0.43793700    0.54126700    0.98684200
 Fe                 0.96647600   -0.59595000   -0.02740800
 Br                 5.46039500   -2.42552600    0.08443600
 C                  0.19399600   -4.01176100    2.21400800
 H                  0.30299000   -4.10370800    3.29641000
 H                  0.80403700   -4.78551600    1.73241300
 H                 -0.84583600   -4.18573300    1.91920400
 C                  0.66916000   -2.64269100    1.74938800
 O                  1.36606700   -1.91690200    2.46960500
 O                  0.31555600   -2.32294000    0.53322700
 Zn                 3.23846600   -1.52019300    0.06456800
 C                 -2.04305600   -0.66976900   -1.98285800
 C                 -2.99028400    0.32752500   -2.26033100
 C                 -2.50617500   -1.84842800   -1.36450700
 C                 -4.34268100    0.15375700   -1.96256800
 H                 -2.66572400    1.25091900   -2.73616200
 C                 -3.85344700   -2.01226000   -1.06812000
 H                 -1.80080700   -2.62710500   -1.09203300
 C                 -4.81211600   -1.02309200   -1.36436200
 H                 -5.03139700    0.95367900   -2.21158300
 H                 -4.16618200   -2.93850900   -0.59316600
 C                 -6.29483200   -1.26343200   -1.03219000
 C                 -6.45345400   -1.49312300    0.49012700
 H                 -7.50685000   -1.66549800    0.74297900
 H                 -5.88267000   -2.36242200    0.83299900
 H                 -6.10725300   -0.61987800    1.05589800
 C                 -7.18623600   -0.07237100   -1.43222500
 H                 -7.14187000    0.12672500   -2.50898000
 H                 -8.22997200   -0.29135400   -1.18022300
 H                 -6.90420700    0.84508900   -0.90254800
 C                 -6.79461800   -2.51600700   -1.79177300
 H                 -6.70348300   -2.37898100   -2.87526100
 H                 -6.22615700   -3.41141900   -1.51976500
 H                 -7.84977400   -2.70707600   -1.56022600
 H                  0.20326200   -2.41206400   -2.12846000

72
5TS8   SCF Done:  E(UM06) =  -1788.27118502
 C                 -4.40541900    0.37140200   -1.58745500
 C                 -3.05011300    0.51425000   -1.88606000
 C                 -2.17043700   -0.57981600   -1.85342100
 C                 -2.70902200   -1.82998800   -1.48999100
 C                 -4.05821100   -1.96352400   -1.19053300
 C                 -4.94750600   -0.87190400   -1.23466800
 H                 -5.03950300    1.24970300   -1.64018100
 H                 -2.66828300    1.49426100   -2.16573700
 H                 -2.06274800   -2.69837900   -1.42191000
 H                 -4.42825200   -2.94745100   -0.91589500
 C                 -6.43570100   -1.07838900   -0.90568600
 C                 -7.04094000   -2.11127000   -1.88690400
 H                 -6.53675100   -3.08091400   -1.82022900
 H                 -8.10306400   -2.27138500   -1.66453700
 H                 -6.95877700   -1.76227200   -2.92252500
 C                 -6.57525500   -1.60761600    0.54213700
 H                 -6.16414300   -0.89079700    1.26282100
 H                 -7.63162400   -1.76947300    0.78923600
 H                 -6.05107200   -2.55897800    0.68112900
 C                 -7.24805100    0.22565800   -1.02127100
 H                 -6.88937400    0.99380200   -0.32620200
 H                 -7.21345700    0.63955400   -2.03553300
 H                 -8.29903300    0.02905200   -0.78101800
 C                 -0.76737200   -0.37936900   -2.23342000
 H                 -0.50715600    0.64832000   -2.48264300
 C                  0.19605100   -1.33547800   -2.41557800
 H                 -0.01141300   -2.39677900   -2.31843700
 H                  1.13740400   -1.07975200   -2.89053100
 C                  3.25131500    2.82298900   -1.70885500
 C                  2.68092000    3.90594300   -1.03278600
 C                  1.57047000    3.65602800   -0.17723700
 C                  1.09106500    2.32834800   -0.05918900
 C                  2.70122900    1.54209900   -1.50040200
 C                  0.90187200    4.67853400    0.57808700
 C                 -0.02874700    2.02884400    0.79578700
 C                 -0.66807400    3.05746700    1.52734200
 C                 -0.16126600    4.39425800    1.38594000
 C                 -1.76985000    2.71497100    2.36325800
 C                 -2.16284400    1.37586600    2.42026300
 C                 -1.44729700    0.43160000    1.65400700
 H                  1.25282000    5.70218100    0.50622800
 H                  3.15186300    0.67518500   -1.97833800
 H                 -0.63329700    5.19822900    1.94016000
 H                 -1.71625000   -0.62019600    1.67802100
 C                 -2.47309000    3.78848000    3.15775800
 H                 -2.86346900    4.57626300    2.50190000
 H                 -3.31128200    3.39032700    3.73067400
 H                 -1.78668800    4.26967800    3.86555100
 C                 -3.31521700    0.88694300    3.26685600
 H                 -3.14936200    1.08153300    4.33319300
 H                 -4.25912400    1.37064900    2.98857800
 H                 -3.44973100   -0.19157300    3.14583700
 C                  3.21736700    5.30865100   -1.18165800
 H                  4.04011000    5.35764700   -1.89569200
 H                  2.43644600    5.99716300   -1.52641100
 H                  3.58668400    5.69369000   -0.22299000
 C                  4.43891100    2.95515900   -2.63396800
 H                  4.22429700    3.61426300   -3.48380100
 H                  5.31351100    3.36351800   -2.11450000
 H                  4.72503700    1.97909800   -3.03577600
 N                  1.65879300    1.28826100   -0.71898400
 N                 -0.41948200    0.73245300    0.86961100
 Fe                 0.78402800   -0.77907800   -0.23034100
 Br                 5.35562600   -2.61915100    0.35735300
 C                 -0.35668600   -4.13847700    2.10871700
 H                  0.11108600   -4.51979600    3.01816300
 H                 -0.32500500   -4.91934500    1.33894800
 H                 -1.41040000   -3.90400100    2.29101100
 C                  0.38921300   -2.91217500    1.60308200
 O                  1.50304300   -2.61624300    2.05431300
 O                 -0.22814900   -2.24258700    0.66388100
 Zn                 3.09667200   -1.80459900    0.06093600

72
3IN13   SCF Done:  E(UM06) =  -1788.26308220
 C                 -4.71168400    0.38528500   -1.43293000
 C                 -3.39421700    0.24862000   -1.87524500
 C                 -2.50478500   -0.67429900   -1.29178500
 C                 -3.01844300   -1.45859600   -0.23599800
 C                 -4.33181600   -1.31925000    0.19621500
 C                 -5.21972900   -0.39427100   -0.38478800
 H                 -5.34812900    1.10710500   -1.93418900
 H                 -3.04939200    0.85843600   -2.70869900
 H                 -2.37854300   -2.18517400    0.25723500
 H                 -4.67320900   -1.95328400    1.01052100
 C                 -6.66671600   -0.28354100    0.12605900
 C                 -7.38109800   -1.64573300   -0.04622700
 H                 -6.87661100   -2.44245300    0.51045700
 H                 -8.41432300   -1.58647200    0.31827100
 H                 -7.40855500   -1.94214200   -1.10101900
 C                 -6.65928800    0.10135900    1.62499100
 H                 -6.17069500    1.07086300    1.77760300
 H                 -7.68502000    0.17315600    2.00814800
 H                 -6.12784200   -0.63884500    2.23231100
 C                 -7.47730200    0.78152700   -0.63726300
 H                 -7.03974700    1.78116800   -0.53096500
 H                 -7.54772100    0.55145500   -1.70656200
 H                 -8.49822200    0.82412200   -0.24073900
 C                 -1.11847300   -0.78059200   -1.77244500
 H                 -0.92927200   -0.21005300   -2.68579700
 C                 -0.29460700   -1.98157100   -1.59888200
 H                 -0.85508200   -2.88698300   -1.32808600
 H                  0.36598000   -2.19820700   -2.44102800
 C                  4.83663200    0.28361900   -0.26757700
 C                  4.94212000    1.65961600   -0.05259800
 C                  3.74067900    2.41999800    0.01633200
 C                  2.50206600    1.75064300   -0.13236400
 C                  3.55006600   -0.28297300   -0.38307300
 C                  3.71083400    3.83942000    0.23268000
 C                  1.27087200    2.48562900   -0.10771000
 C                  1.26643800    3.88226100    0.11675500
 C                  2.53580400    4.53204900    0.28859400
 C                  0.01918400    4.56718100    0.16011300
 C                 -1.14483700    3.81776800   -0.03300500
 C                 -1.02888100    2.43536700   -0.27497100
 H                  4.64680100    4.37247900    0.35971200
 H                  3.45882600   -1.35570700   -0.52988500
 H                  2.55967800    5.60254400    0.46159900
 H                 -1.92158700    1.84194800   -0.44529500
 C                 -0.01813700    6.05510800    0.41106200
 H                  0.52870000    6.60420200   -0.36582600
 H                 -1.03862400    6.43992800    0.42937000
 H                  0.44805900    6.30801200    1.37152000
 C                 -2.53142500    4.41974600   -0.00241300
 H                 -2.75359300    4.87889600    0.96840500
 H                 -2.65726600    5.19622300   -0.76666300
 H                 -3.28782400    3.65081700   -0.18412000
 C                  6.27868700    2.34317900    0.10377800
 H                  7.10840800    1.64073100    0.01690100
 H                  6.41884300    3.11943200   -0.65858500
 H                  6.35987000    2.83413600    1.08154200
 C                  6.03135500   -0.63715900   -0.36528200
 H                  6.68490100   -0.36744000   -1.20371500
 H                  6.64054500   -0.61075500    0.54602700
 H                  5.70885400   -1.67129400   -0.51509600
 N                  2.41014300    0.40180000   -0.31042400
 N                  0.12724000    1.77236900   -0.32045900
 Fe                 0.34108800   -0.22940200   -0.46533000
 Br                 2.70621300   -4.16089800   -0.31526600
 C                 -0.70310100   -1.34706100    3.72180200
 H                 -1.61346500   -1.95348000    3.77934200
 H                 -0.93039800   -0.31520400    3.99385100
 H                  0.01313000   -1.77388400    4.43130900
 C                 -0.13530700   -1.42633300    2.31815700
 O                  0.20834700   -2.59096200    1.91148600
 O                 -0.02965900   -0.37072500    1.63750200
 Zn                 0.98054200   -2.57853600    0.08058000

72
5IN13   SCF Done:  E(UM06) =  -1788.27088186
C                 -4.32054800    0.27200500   -1.53726000
 C                 -2.96147100    0.43804200   -1.80391100
 C                 -2.05830400   -0.63764900   -1.73916200
 C                 -2.58855800   -1.89449100   -1.38085900
 C                 -3.94214200   -2.05134200   -1.11327700
 C                 -4.85035900   -0.97714200   -1.18494700
 H                 -4.96866400    1.13839600   -1.61487700
 H                 -2.59184000    1.42273400   -2.08367700
 H                 -1.93466400   -2.75801700   -1.31089200
 H                 -4.30129900   -3.04161600   -0.84628900
 C                 -6.34184500   -1.20692100   -0.88836600
 C                 -6.90957000   -2.25396300   -1.87705900
 H                 -6.39146600   -3.21502300   -1.79441400
 H                 -7.97374400   -2.43016000   -1.67742000
 H                 -6.80969900   -1.90856300   -2.91234000
 C                 -6.50641300   -1.73104400    0.55869500
 H                 -6.12454500   -1.00345500    1.28481000
 H                 -7.56516000   -1.91034400    0.78278100
 H                 -5.96868500   -2.67206700    0.71535100
 C                 -7.17231700    0.08321100   -1.02872400
 H                 -6.83885400    0.86127300   -0.33199000
 H                 -7.12395100    0.49132800   -2.04480500
 H                 -8.22471800   -0.12794100   -0.80774100
 C                 -0.64805900   -0.41731800   -2.07029100
 H                 -0.40814700    0.59162900   -2.40268800
 C                  0.35438800   -1.36793300   -2.13690500
 H                  0.15306800   -2.42758000   -2.01313900
 H                  1.29078700   -1.12942100   -2.63004000
 C                  3.75054300    2.53531800   -1.46242000
 C                  3.22156600    3.74026200   -0.98714700
 C                  1.98488400    3.70217800   -0.28259800
 C                  1.34511700    2.45116400   -0.10541500
 C                  3.03580200    1.34688000   -1.21258300
 C                  1.33957900    4.86457900    0.26119400
 C                  0.09835500    2.36041400    0.60821600
 C                 -0.51445900    3.52271100    1.13307700
 C                  0.15192000    4.77939900    0.92970700
 C                 -1.74582500    3.38432800    1.83603300
 C                 -2.28326800    2.10205900    1.97965100
 C                 -1.58012800    1.01094300    1.42787900
 H                  1.80861200    5.83474800    0.13799200
 H                  3.44177900    0.38893100   -1.52916800
 H                 -0.29831600    5.68416000    1.32367900
 H                 -1.95841700   -0.00102100    1.53553800
 C                 -2.42915200    4.60488800    2.40293000
 H                 -2.65242300    5.33594900    1.61607700
 H                 -3.36870400    4.35499600    2.89715700
 H                 -1.79155500    5.10985200    3.13925500
 C                 -3.58252200    1.82582300    2.70079400
 H                 -3.54150900    2.13784000    3.75128200
 H                 -4.42563100    2.35075800    2.23609800
 H                 -3.81140700    0.75657400    2.68208000
 C                  3.92984900    5.05666900   -1.19505300
 H                  4.84540700    4.94043200   -1.77585500
 H                  3.28876700    5.77193000   -1.72445200
 H                  4.20066200    5.51531300   -0.23585800
 C                  5.05857600    2.44258100   -2.21347200
 H                  5.03488400    3.01537600   -3.14843200
 H                  5.89621100    2.82245300   -1.61703500
 H                  5.28427000    1.40306100   -2.46712900
 N                  1.87353300    1.29149700   -0.57221100
 N                 -0.43420200    1.12186600    0.76471600
 Fe                 0.72166300   -0.57863000   -0.05736000
 Br                 4.87082600   -3.17128500    0.30735000
 C                 -0.84394800   -3.69214000    2.51624700
 H                 -0.41375500   -4.64174900    2.83911500
 H                 -1.76602500   -3.86591300    1.95040000
 H                 -1.10907700   -3.09273100    3.39550600
 C                  0.14846100   -2.91891300    1.66157700
 O                  1.30498600   -3.36678500    1.51726200
 O                 -0.30622000   -1.82115100    1.14748600
 Zn                 2.69897700   -2.11001300    0.33234700

72
3IN14   SCF Done:  E(UM06) =  -1788.26622156
 C                 -2.51387200   -3.32157700   -0.93099900
 C                 -3.84231400   -3.02166800   -0.59192500
 C                 -4.17122200   -1.66453700   -0.33609000
 C                 -3.15385300   -0.68112800   -0.42458300
 C                 -1.57870400   -2.27653800   -0.97122700
 C                 -5.49705900   -1.22005900    0.00008700
 C                 -3.45933600    0.70038600   -0.20825200
 C                 -4.77808800    1.11528700    0.10622200
 C                 -5.78591300    0.09692800    0.21005300
 C                 -5.03377400    2.49997200    0.29275400
 C                 -3.96092100    3.39378800    0.16039200
 C                 -2.68840500    2.87662200   -0.13876700
 H                 -6.29065800   -1.95470100    0.08527500
 H                 -0.53855200   -2.50407700   -1.18345700
 H                 -6.80267100    0.38358000    0.45872000
 H                 -1.83171000    3.54004300   -0.21665700
 C                 -6.42933600    2.97237300    0.62555500
 H                 -6.79864100    2.50411200    1.54654700
 H                 -6.47245800    4.05302200    0.76678800
 H                 -7.13817900    2.71450700   -0.17204200
 C                 -4.10952400    4.88764900    0.33697200
 H                 -4.82615400    5.31525300   -0.37532700
 H                 -4.45796800    5.14760100    1.34459700
 H                 -3.15065000    5.39128100    0.18111700
 C                 -4.90193400   -4.09259200   -0.49737400
 H                 -4.50227100   -5.08169300   -0.72352400
 H                 -5.33506800   -4.13504600    0.51042000
 H                 -5.72728400   -3.90153400   -1.19409700
 C                 -2.03569400   -4.72327900   -1.22855700
 H                 -2.17720400   -5.39091900   -0.37033800
 H                 -2.56786100   -5.16527500   -2.08037200
 H                 -0.96809200   -4.72427900   -1.46650200
 N                 -1.85339700   -0.99082400   -0.72256800
 N                 -2.42549000    1.58146300   -0.32188200
 Fe                -0.54280400    0.68371400   -0.73987000
 C                  4.46247000   -0.91958200   -0.80935100
 C                  3.15076000   -1.02170800   -1.27006000
 C                  2.42600500    0.10617900   -1.69746700
 C                  3.09855000    1.34408100   -1.66106600
 C                  4.40794100    1.43797900   -1.20503500
 C                  5.12803900    0.31380800   -0.75784600
 H                  4.96077500   -1.82473600   -0.48234700
 H                  2.67328200   -1.99965600   -1.28601600
 H                  2.59218300    2.24410500   -1.99683200
 H                  4.88244400    2.41564300   -1.20416600
 C                  6.57258600    0.47057200   -0.25555000
 C                  7.46225300    0.99452200   -1.40928100
 H                  7.11277800    1.96291600   -1.78405500
 H                  8.49740500    1.12087700   -1.06778700
 H                  7.46489200    0.29209800   -2.25111900
 C                  6.60712200    1.48071500    0.91665600
 H                  5.98644500    1.13322200    1.75080100
 H                  7.63361500    1.60469100    1.28337700
 H                  6.24154600    2.46820000    0.61484000
 C                  7.16638300   -0.86009600    0.24514700
 H                  6.58369900   -1.27837200    1.07386900
 H                  7.21650000   -1.61116300   -0.55200400
 H                  8.18753000   -0.69547500    0.60696400
 C                  1.04130500   -0.04548000   -2.18239000
 H                  0.75230800   -1.07184400   -2.40260300
 C                  0.23302300    0.98058000   -2.69160300
 C                  1.83799200    3.51510900    1.69628800
 H                  1.73534100    3.61077400    2.78147300
 H                  1.39747600    4.37898900    1.19670000
 H                  2.90993500    3.47294100    1.47382300
 C                  1.19486800    2.22236300    1.23083600
 O                  1.53448200    1.16594900    1.85516400
 O                  0.38028200    2.26930100    0.26175200
 Zn                 0.77637800   -0.52575000    1.08337200
 Br                 1.23207500   -2.68933500    1.97286700
 H                  0.59882500    2.00095400   -2.78464000
 H                 -0.60461300    0.72613000   -3.34173300

72
5IN14   SCF Done:  E(UM06) =  -1788.27001450
 C                 -3.18959800   -3.41086300   -0.90350400
 C                 -4.41530300   -2.87354400   -0.48060200
 C                 -4.50048900   -1.46721200   -0.30301700
 C                 -3.35370100   -0.67208200   -0.55390000
 C                 -2.11703300   -2.53389400   -1.12016000
 C                 -5.69835600   -0.79452600    0.11942400
 C                 -3.39901000    0.74832600   -0.36767400
 C                 -4.59347000    1.38700300    0.04914600
 C                 -5.74416200    0.55924100    0.28228800
 C                 -4.59102800    2.79730700    0.22274200
 C                 -3.39776200    3.49111600   -0.02307900
 C                 -2.26550800    2.75761000   -0.41668300
 H                 -6.58875800   -1.38123600    0.31684800
 H                 -1.15874100   -2.93779000   -1.43363500
 H                 -6.67036200    1.02252400    0.60459000
 H                 -1.32213100    3.26088300   -0.60444300
 C                 -5.84825200    3.50688000    0.66354800
 H                 -6.17933500    3.15248700    1.64766900
 H                 -5.70477700    4.58583200    0.73406100
 H                 -6.67313100    3.32736600   -0.03703600
 C                 -3.26913600    4.98937400    0.12674300
 H                 -3.95514300    5.52879300   -0.53750100
 H                 -3.48268800    5.31576800    1.15163900
 H                 -2.25301500    5.31423800   -0.11512800
 C                 -5.61743200   -3.74613700   -0.21451400
 H                 -5.40628800   -4.79973300   -0.40172400
 H                 -5.94978600   -3.65608600    0.82723200
 H                 -6.46609000   -3.46054200   -0.84867200
 C                 -2.97191700   -4.88915400   -1.12813800
 H                 -3.13402800   -5.46677300   -0.21034200
 H                 -3.64739400   -5.29265900   -1.89218400
 H                 -1.94719300   -5.08338000   -1.45887800
 N                 -2.16578000   -1.21005900   -0.95629400
 N                 -2.24365000    1.43556300   -0.58174400
 Fe                -0.48415900    0.22080900   -1.04918400
 C                  4.54940600   -1.31846700   -0.04595900
 C                  3.24434000   -1.62203500   -0.42779000
 C                  2.59577900   -0.91346600   -1.45236200
 C                  3.32598500    0.10153300   -2.09742600
 C                  4.62877600    0.39829900   -1.71184800
 C                  5.27584200   -0.29522100   -0.67179600
 H                  4.99123700   -1.88987000    0.76202700
 H                  2.71052600   -2.41098800    0.09729700
 H                  2.87457800    0.66538000   -2.90851800
 H                  5.15493200    1.18829300   -2.24206300
 C                  6.71213000    0.07898600   -0.26930900
 C                  7.65575500   -0.11926300   -1.48020000
 H                  7.36060100    0.50128500   -2.33354800
 H                  8.68402200    0.15154300   -1.21017900
 H                  7.65540100   -1.16462100   -1.81070900
 C                  6.75150000    1.56143900    0.17400600
 H                  6.09339800    1.72901600    1.03382400
 H                  7.77088500    1.84575600    0.46295200
 H                  6.43379900    2.23539000   -0.62885300
 C                  7.23607300   -0.78226600    0.89580900
 H                  6.62345200   -0.66651700    1.79635900
 H                  7.26497800   -1.84642700    0.63569100
 H                  8.25768000   -0.47672000    1.14840900
 C                  1.22386300   -1.29005400   -1.83693600
 H                  0.89448000   -2.23600200   -1.41251800
 C                  0.45794500   -0.72501100   -2.84045800
 C                  2.26163400    3.52084900   -0.35569300
 H                  2.45807000    4.04991800    0.58023400
 H                  1.77681300    4.18000100   -1.07989400
 H                  3.22325500    3.20463900   -0.77347200
 C                  1.42759100    2.27697300   -0.09769100
 O                  1.55838800    1.69316300    1.00318500
 O                  0.65479000    1.90154100   -1.05920000
 Zn                 0.50567200   -0.19317600    1.20765400
 Br                 1.03466400   -1.19851700    3.33365100
 H                  0.82064900    0.11099400   -3.43222100
 H                 -0.39132100   -1.26500900   -3.25137200

93
4TS9   SCF Done:  E(UM06) =  -2212.79738331
 C                  1.48147400    2.48096900   -3.36033700
 C                  2.29380400    3.27089500   -2.53277200
 C                  2.42217900    2.89480500   -1.16842300
 C                  1.71600300    1.75973500   -0.69784200
 C                  0.81530100    1.38787400   -2.78997100
 C                  3.23524600    3.61249500   -0.22521600
 C                  1.82002200    1.35884500    0.67506400
 C                  2.63276500    2.08067300    1.58368100
 C                  3.33695900    3.22610000    1.07944300
 C                  2.70422800    1.64279500    2.93417800
 C                  1.97303100    0.50382400    3.29935600
 C                  1.17595000   -0.11952500    2.32369200
 H                  3.77862200    4.48868800   -0.56113700
 H                  0.17234900    0.77861700   -3.41828100
 H                  3.96086000    3.80117500    1.75493700
 H                  0.57244900   -0.98430400    2.58465900
 C                  3.54597400    2.40124800    3.93122300
 H                  3.21524200    3.44394200    4.01197000
 H                  3.49209800    1.96194800    4.92806500
 H                  4.60156600    2.41866000    3.63251400
 C                  1.98389100   -0.07297800    4.69602900
 H                  2.99481900   -0.35051600    5.01766100
 H                  1.58887000    0.63760700    5.43187600
 H                  1.36302700   -0.97247700    4.74555500
 C                  3.01705300    4.48701100   -3.05605800
 H                  2.81422800    4.65877400   -4.11398200
 H                  2.71512300    5.38977900   -2.51089400
 H                  4.10341000    4.38771200   -2.93811500
 C                  1.28017300    2.76098000   -4.83187100
 H                  0.82101300    3.74261600   -4.99967600
 H                  2.22583600    2.74338300   -5.38658500
 H                  0.62177200    2.01146700   -5.28179200
 N                  0.89321000    1.02619700   -1.50608100
 N                  1.07480800    0.28807700    1.06057200
 Fe                -0.41876300   -0.34218900   -0.41517000
 C                  9.12718600   -1.52432700   -0.16550900
 C                  7.83276200   -1.20440400   -0.56227500
 C                  6.80457500   -2.14933200   -0.42536700
 C                  7.08786100   -3.41266700    0.10895800
 C                  8.39348200   -3.71851200    0.50314900
 C                  9.41778000   -2.78392900    0.37144100
 H                  9.91640400   -0.78502200   -0.27499100
 H                  7.59172300   -0.23135400   -0.97971600
 H                  6.30899000   -4.15738000    0.21999100
 H                  8.59953100   -4.70232300    0.91681500
 H                 10.42880400   -3.03058600    0.68136200
 O                  5.56248200   -1.75253900   -0.83537900
 C                  4.48888800   -2.67530600   -0.67163400
 H                  4.39987800   -2.96187200    0.38542500
 H                  4.68086700   -3.58544100   -1.25678900
 C                  3.19542600   -1.99832700   -1.14139800
 H                  3.07555000   -1.07234100   -0.56594800
 C                  2.00304600   -2.87943400   -0.95706200
 H                  1.66852100   -3.54384300   -1.74874100
 H                  1.51697500   -2.96728900    0.01013700
 H                  3.31751500   -1.71576300   -2.19478200
 C                 -5.49321900   -0.34470500   -1.22101600
 C                 -4.22926800   -0.11514500   -1.75655200
 C                 -3.29053900   -1.14967400   -1.88088300
 C                 -3.67986700   -2.43861900   -1.47955200
 C                 -4.94675100   -2.66318800   -0.95340600
 C                 -5.88465200   -1.62462400   -0.80394500
 H                 -6.16499800    0.49846500   -1.11652000
 H                 -3.95143900    0.89369000   -2.05203500
 H                 -2.99026600   -3.27154000   -1.58096200
 H                 -5.21195600   -3.67479000   -0.65806300
 C                 -7.28149400   -1.92363500   -0.24011800
 C                 -7.99028600   -2.92358500   -1.18530100
 H                 -7.44068600   -3.86808600   -1.26274500
 H                 -8.99839300   -3.15093300   -0.81837100
 H                 -8.08024200   -2.50708500   -2.19532400
 C                 -7.15787900   -2.54300400    1.17217900
 H                 -6.66071700   -1.85081700    1.86076200
 H                 -8.15332200   -2.76929800    1.57366300
 H                 -6.58537500   -3.47703300    1.16227100
 C                 -8.14856000   -0.65511000   -0.13337700
 H                 -7.70210000    0.08614000    0.53877600
 H                 -8.30271700   -0.18321300   -1.11052400
 H                 -9.13526800   -0.91552200    0.26545300
 C                 -1.95587800   -0.84005700   -2.41030300
 H                 -1.88485800    0.12198400   -2.91579600
 C                 -0.86278600   -1.65328900   -2.40187700
 C                 -2.49904800   -3.07241600    2.20482500
 H                 -2.77631200   -2.89755700    3.24739100
 H                 -1.72154200   -3.83732600    2.13630200
 H                 -3.39139600   -3.43447300    1.68101300
 C                 -2.06254500   -1.76885200    1.55218300
 O                 -2.65576900   -0.71595700    1.86359600
 O                 -1.10091400   -1.86565300    0.69095000
 Zn                -2.16279900    1.13302300    0.64209900
 Br                -3.50889300    2.95917600    1.50459800
 H                 -0.88586700   -2.64383500   -1.95945000
 H                  0.03822000   -1.39592100   -2.94964600

93
6TS9   SCF Done:  E(UM06) =  -2212.80320470
 C                  1.34480400    2.77944400   -3.08676600
 C                  2.19814200    3.46050900   -2.19887500
 C                  2.32815600    2.95572300   -0.87905800
 C                  1.60066200    1.79550600   -0.50935400
 C                  0.66953700    1.64851600   -2.61919800
 C                  3.17515000    3.54702900    0.12090300
 C                  1.70088000    1.26022700    0.80949600
 C                  2.53662100    1.86405000    1.78236800
 C                  3.27464700    3.03008800    1.38048800
 C                  2.62063500    1.28102400    3.07350900
 C                  1.85877100    0.12551100    3.32940000
 C                  1.05559600   -0.38340400    2.30363100
 H                  3.75306400    4.42823600   -0.13569300
 H                  0.01326600    1.11248600   -3.29836100
 H                  3.93092700    3.51028600    2.09814200
 H                  0.46283700   -1.27685300    2.47314400
 C                  3.51706200    1.88461700    4.12582900
 H                  3.24509400    2.92683500    4.33121200
 H                  3.45987800    1.33807100    5.06786700
 H                  4.56663600    1.87988500    3.80474500
 C                  1.86961700   -0.60058200    4.65442700
 H                  2.87364100   -0.94873900    4.92666800
 H                  1.51106600    0.03737300    5.47140600
 H                  1.21679500   -1.47796200    4.61513800
 C                  2.96642300    4.68547700   -2.62788100
 H                  2.72661700    4.97595300   -3.65190400
 H                  2.74408100    5.54252800   -1.98074700
 H                  4.04956500    4.51483200   -2.57754100
 C                  1.12521100    3.20328300   -4.52026600
 H                  0.69687300    4.21052400   -4.58796600
 H                  2.05727900    3.20406000   -5.09806600
 H                  0.43130100    2.51990700   -5.02025500
 N                  0.76672700    1.15139300   -1.38218500
 N                  0.95583400    0.14613000    1.08060400
 Fe                -0.25738500   -0.57203200   -0.56630800
 C                  8.95681600   -1.71596300   -0.37965800
 C                  7.65870900   -1.23777100   -0.51735000
 C                  6.58520700   -2.13694800   -0.61579100
 C                  6.82596900   -3.51552800   -0.56999400
 C                  8.13755600   -3.98057500   -0.43080700
 C                  9.20697700   -3.09252700   -0.33619500
 H                  9.77987500   -1.00967700   -0.30659700
 H                  7.44552300   -0.17357400   -0.55344300
 H                  6.00952200   -4.22484400   -0.64202500
 H                  8.31444100   -5.05264100   -0.39834700
 H                 10.22181200   -3.46386500   -0.23111300
 O                  5.35181800   -1.57200300   -0.75365600
 C                  4.20988000   -2.42236100   -0.85579800
 H                  4.13075700   -3.05582400    0.03965600
 H                  4.30088400   -3.07802700   -1.73279200
 C                  2.98396500   -1.50938700   -0.97296000
 H                  3.00505300   -0.84268000   -0.10633400
 C                  1.68669100   -2.25926900   -1.02853500
 H                  1.44564500   -2.77817300   -1.95467100
 H                  1.37373200   -2.78461900   -0.12866900
 H                  3.11447000   -0.88197300   -1.86389300
 C                 -5.58459700   -0.07485500   -1.01204800
 C                 -4.28125200    0.21650600   -1.41639300
 C                 -3.33456400   -0.80080700   -1.62891500
 C                 -3.75005100   -2.12571900   -1.40509700
 C                 -5.04982600   -2.40768700   -1.00476500
 C                 -6.00713800   -1.39508400   -0.80468200
 H                 -6.27150300    0.75111600   -0.86576500
 H                 -3.99810400    1.25496300   -1.57477000
 H                 -3.05240600   -2.94329500   -1.55514900
 H                 -5.32978200   -3.44792700   -0.86247900
 C                 -7.44341700   -1.76872700   -0.40482200
 C                 -8.06527200   -2.64648400   -1.51847800
 H                 -7.49221800   -3.56574600   -1.68085100
 H                 -9.08965600   -2.93401300   -1.25144200
 H                 -8.10132400   -2.10342100   -2.47008800
 C                 -7.42290400   -2.56274500    0.92294900
 H                 -6.98816100   -1.96306800    1.73055600
 H                 -8.44256800   -2.84230100    1.21483800
 H                 -6.83828100   -3.48518400    0.83801500
 C                 -8.33913500   -0.53048700   -0.21155900
 H                 -7.96084200    0.12723100    0.57899800
 H                 -8.42767300    0.05711400   -1.13257100
 H                 -9.34865300   -0.84703200    0.07453100
 C                 -1.99652500   -0.45640400   -2.14188800
 H                 -1.90086400    0.58594900   -2.43976800
 C                 -1.00216500   -1.33732200   -2.51224500
 C                 -2.47349000   -3.19949700    2.14537300
 H                 -2.60160100   -3.04278900    3.21914500
 H                 -1.78859400   -4.02830100    1.95413700
 H                 -3.45495100   -3.44440800    1.72432300
 C                 -1.97828900   -1.93025100    1.48296200
 O                 -2.48728300   -0.83265200    1.85968300
 O                 -1.08815300   -2.05528800    0.58261400
 Zn                -1.93203000    0.83770000    0.78634900
 Br                -2.75138500    2.98890100    1.41945300
 H                 -1.10932100   -2.40841700   -2.37316300
 H                 -0.19209800   -1.02757500   -3.16517400

65
4TS10   SCF Done:  E(UM06) =  -1746.12003335
 C                  0.26294700   -3.78942300   -1.64533400
 C                  1.63738000   -4.02308800   -1.56950900
 C                  2.44493200   -3.05385400   -0.91007900
 C                  1.81776600   -1.92007300   -0.35088800
 C                 -0.26651200   -2.64220100   -1.02020700
 C                  3.87529100   -3.14874300   -0.78248600
 C                  2.59255700   -0.88444200    0.25985400
 C                  3.99702000   -0.98313000    0.35169300
 C                  4.61173800   -2.16889100   -0.17929000
 C                  4.70995900    0.09329800    0.95283000
 C                  3.97992300    1.20429600    1.39322200
 C                  2.57511800    1.19195000    1.25433100
 H                  4.38120200   -4.02175600   -1.18115100
 H                 -1.33419200   -2.46191600   -1.03711600
 H                  5.68717500   -2.28366600   -0.10616900
 H                  1.97760800    2.03161800    1.59429400
 C                  6.20882000    0.00939800    1.10165700
 H                  6.70212700   -0.09471200    0.12804400
 H                  6.62433800    0.89084300    1.59071400
 H                  6.49289800   -0.86579300    1.70014300
 C                  4.63030700    2.41712400    2.01957100
 H                  5.13797900    2.16479200    2.95918300
 H                  5.37633100    2.86642000    1.35481700
 H                  3.88267900    3.18315000    2.24309300
 C                  2.27278400   -5.25812700   -2.16314300
 H                  1.53737900   -5.90976800   -2.63470800
 H                  3.02178700   -4.99522500   -2.92070500
 H                  2.78776800   -5.84186800   -1.38974100
 C                 -0.69915500   -4.71429900   -2.35757800
 H                 -0.42285900   -4.85044600   -3.41023700
 H                 -0.72888000   -5.70601600   -1.89451800
 H                 -1.71376100   -4.30913100   -2.33306200
 N                  0.46468400   -1.73185900   -0.37152800
 N                  1.89290600    0.18464500    0.72125400
 Fe                -0.15662000   -0.13965400    0.69326200
 Br                -4.84116800   -1.31371300    1.19746300
 C                 -0.82891400    2.03937500    3.97959500
 H                 -0.49412500    1.65539700    4.94899500
 H                 -1.92225500    2.13850000    3.98936300
 H                 -0.41574000    3.03958000    3.80308400
 C                 -0.43294600    1.09831100    2.86080100
 O                  0.01060200   -0.05073000    3.07316300
 O                 -0.61744300    1.51509600    1.64867000
 Zn                -2.55368200   -0.67928200    0.76860200
 C                  0.58364200    5.85182300   -1.58916100
 C                 -0.63876100    5.18896000   -1.57620200
 C                 -0.71104400    3.83823300   -1.94831800
 C                  0.45461400    3.15782300   -2.32935100
 C                  1.67769000    3.83937200   -2.33378700
 C                  1.75470800    5.18235600   -1.96786200
 H                  0.62515000    6.89936800   -1.29959000
 H                 -1.55268900    5.69296100   -1.28148400
 H                  0.42014300    2.11520100   -2.62437400
 H                  2.57557200    3.30439900   -2.63772900
 H                  2.70643700    5.70357100   -1.98278300
 O                 -1.95591700    3.28290200   -1.91784400
 C                 -2.09745400    1.90314600   -2.23769800
 H                 -1.47116200    1.29419600   -1.56969900
 H                 -1.77541200    1.72191600   -3.27406600
 C                 -3.56634700    1.52485500   -2.05838400
 H                 -3.86112800    1.71087200   -1.02019800
 C                 -3.83502800    0.10195600   -2.42929900
 H                 -3.41486900   -0.31337700   -3.34349000
 H                 -4.16958000    2.21383500   -2.67678600
 H                 -4.60374900   -0.46723300   -1.91806100

65
6TS10   SCF Done:  E(UM06) =  -1746.15283786
 C                  2.21678200    3.55913600   -1.63247100
 C                  3.60004200    3.37541800   -1.55590400
 C                  4.09777300    2.28181900   -0.78828000
 C                  3.16882300    1.42940700   -0.14722800
 C                  1.38267300    2.64297500   -0.95770200
 C                  5.49601800    1.99532800   -0.62451900
 C                  3.62711400    0.32040000    0.65703000
 C                  5.01124100    0.07261100    0.81054600
 C                  5.92937200    0.94647000    0.13412700
 C                  5.41944000   -1.02306700    1.62647500
 C                  4.43168600   -1.79859000    2.23889800
 C                  3.08054700   -1.46311400    2.00728900
 H                  6.22576300    2.62896500   -1.11645200
 H                  0.30206700    2.75352000   -0.99279500
 H                  6.99485600    0.76841800    0.22956900
 H                  2.28824900   -2.05263700    2.46172300
 C                  6.88844800   -1.31790000    1.80726000
 H                  7.41907500   -0.45043100    2.21786100
 H                  7.05729500   -2.15832800    2.48119700
 H                  7.36158700   -1.56140500    0.84787600
 C                  4.73835100   -2.98085200    3.12840200
 H                  5.29989900   -3.75623400    2.59433300
 H                  5.33100900   -2.68978400    4.00374500
 H                  3.81423100   -3.43769900    3.49356100
 C                  4.56480000    4.29956900   -2.25771600
 H                  4.05123500    5.10615800   -2.78179400
 H                  5.26380100    4.75647200   -1.54675700
 H                  5.16624900    3.75377700   -2.99528200
 C                  1.57204700    4.68582800   -2.40624200
 H                  1.88913700    5.66815200   -2.03675100
 H                  1.82057800    4.64101700   -3.47314700
 H                  0.48281900    4.63781500   -2.31978800
 N                  1.82831300    1.61325400   -0.25045900
 N                  2.68225300   -0.45253700    1.24800200
 Fe                 0.60125400    0.04550000    0.65328300
 C                 -8.67674500    0.84157200    1.95568500
 C                 -7.37791500    0.37707900    1.78130400
 C                 -6.78962800    0.39095100    0.50647600
 C                 -7.51875400    0.87342100   -0.58815000
 C                 -8.82460100    1.33727100   -0.39613600
 C                 -9.41142200    1.32661200    0.86735700
 H                 -9.12000700    0.82465500    2.94816300
 H                 -6.79509100   -0.00370200    2.61450800
 H                 -7.08504900    0.89013500   -1.58140100
 H                 -9.38218300    1.70881800   -1.25229800
 H                -10.42608900    1.68852800    1.00612800
 O                 -5.51165600   -0.08245800    0.43974100
 C                 -4.84749700   -0.09754200   -0.82380600
 H                 -4.79398000    0.92181800   -1.23184900
 H                 -5.40429900   -0.72273100   -1.53570000
 C                 -3.43590500   -0.65755200   -0.58999200
 H                 -2.95383100   -0.02637800    0.16568200
 C                 -2.61388100   -0.67844100   -1.83889500
 H                 -2.64842900   -1.52261700   -2.52053100
 H                 -2.19929300    0.25097000   -2.22059600
 H                 -3.53724100   -1.66652500   -0.17232600
 C                 -2.11312100    1.41745500    3.25754400
 H                 -2.35352000    2.47317400    3.10835600
 H                 -1.78652300    1.23773600    4.28400500
 H                 -3.02726600    0.83890900    3.07571100
 C                 -1.05932100    0.97195000    2.27106900
 O                 -1.04271900    1.44459000    1.09173600
 O                 -0.20123700    0.08608600    2.60537300
 Zn                -0.02223900   -1.79697000   -1.01064400
 Br                -0.20250800   -3.75012900   -2.43294600


65
4IN15   SCF Done:  E(UM06) =  -1746.19587005
 C                 -0.05192300    2.73969300   -1.81910000
 C                  1.11375600    3.42541800   -1.41845500
 C                  2.22014100    2.65266600   -0.97854500
 C                  2.10695900    1.24267700   -0.94681300
 C                 -0.07938800    1.34578600   -1.73454500
 C                  3.47624200    3.21858800   -0.56371500
 C                  3.20280000    0.42957800   -0.53953000
 C                  4.43198900    1.00642100   -0.13534300
 C                  4.52347000    2.44000500   -0.16207000
 C                  5.48929500    0.15066700    0.26466200
 C                  5.26651900   -1.23790000    0.24108000
 C                  4.01246800   -1.70972100   -0.17223100
 H                  3.59221300    4.29703000   -0.57028400
 H                 -0.97286800    0.79905300   -2.02445100
 H                  5.44864500    2.91570300    0.14506800
 H                  3.80929100   -2.77745700   -0.19332500
 C                  6.80809700    0.73687600    0.70784200
 H                  6.67858400    1.37616900    1.58999300
 H                  7.53436900   -0.03508800    0.96540200
 H                  7.25181100    1.35942900   -0.07890800
 C                  6.31646100   -2.24479700    0.65106500
 H                  7.21881300   -2.17282300    0.03170100
 H                  6.62469100   -2.10861900    1.69461500
 H                  5.93123800   -3.26412600    0.55368400
 C                  1.20702300    4.93115300   -1.45605800
 H                  0.27396300    5.39020200   -1.78591300
 H                  1.44278300    5.34095600   -0.46583900
 H                  1.99850300    5.26768300   -2.13864400
 C                 -1.28271700    3.45352200   -2.32970200
 H                 -1.70031000    4.13449400   -1.57821500
 H                 -1.06694900    4.04941300   -3.22476400
 H                 -2.06561700    2.73610900   -2.59303300
 N                  0.94693000    0.58820800   -1.29236500
 N                  3.00108600   -0.92296300   -0.55238400
 Fe                 1.07597600   -1.45667600   -1.15521000
 C                 -8.79385800    1.41687100    0.34211500
 C                 -7.42839500    1.51045200    0.58724300
 C                 -6.60963000    0.37733300    0.45675200
 C                 -7.17557400   -0.84714900    0.07879900
 C                 -8.55114900   -0.92476000   -0.16439700
 C                 -9.36706900    0.19720000   -0.03638100
 H                 -9.41611300    2.30195500    0.44775200
 H                 -6.96823300    2.44839400    0.88296600
 H                 -6.56221900   -1.73459800   -0.02703400
 H                 -8.98068500   -1.87968500   -0.45687200
 H                -10.43400500    0.12646100   -0.22707200
 O                 -5.28423500    0.57167200    0.71788000
 C                 -4.39128200   -0.53710100    0.61718600
 H                 -4.41506000   -0.94889700   -0.40270300
 H                 -4.70068400   -1.33346600    1.31026300
 C                 -2.98638600   -0.04520300    0.95986800
 H                 -2.74206700    0.78043000    0.27924700
 C                 -1.94605200   -1.17159100    0.85436100
 H                 -1.93019500   -1.60143400   -0.15293900
 H                 -3.00839400    0.38161700    1.97027100
 C                 -0.60067200   -4.87762500   -2.23359700
 H                  0.02240000   -5.73191000   -1.96432300
 H                 -0.78028800   -4.86559100   -3.31316000
 H                 -1.57654300   -4.96801600   -1.74350100
 C                  0.04638600   -3.58140200   -1.81058200
 O                  1.11281600   -3.58167500   -1.11475800
 O                 -0.48537700   -2.46859400   -2.14638600
 Zn                -0.10681200   -0.60126500    1.32477700
 Br                 1.45093000    0.26289600    2.84318900
 H                 -2.18747000   -1.98712200    1.55043600

65
6IN15   SCF Done:  E(UM06) =  -1746.18223703
 C                  3.02875700    3.50891000    0.76111300
 C                  4.27337200    2.90164400    0.51091900
 C                  4.34133700    1.48453700    0.51157700
 C                  3.16042600    0.74435500    0.76274300
 C                  1.91487400    2.68802600    0.97899200
 C                  5.54825400    0.73946300    0.27454200
 C                  3.17996900   -0.68501000    0.77779800
 C                  4.38070200   -1.39764300    0.54169500
 C                  5.56686100   -0.62500800    0.28874400
 C                  4.35137100   -2.81579400    0.56975600
 C                  3.12356600   -3.45162900    0.83145300
 C                  1.98773400   -2.65706200    1.03314300
 H                  6.46824100    1.27811000    0.07516900
 H                  0.93774300    3.12707200    1.16387700
 H                  6.50111400   -1.14252300    0.09997000
 H                  1.02285000   -3.11890100    1.22672300
 C                  5.61532000   -3.60173600    0.31972600
 H                  6.39760600   -3.33896700    1.04271900
 H                  5.44940100   -4.67740200    0.39049800
 H                  6.01757900   -3.39435400   -0.67972100
 C                  2.97475400   -4.95391500    0.89891400
 H                  3.24839400   -5.43226700   -0.04914000
 H                  3.60546500   -5.39364300    1.68103600
 H                  1.93900300   -5.22919200    1.11852200
 C                  5.51543300    3.71656600    0.24442100
 H                  5.31771000    4.78847400    0.28274900
 H                  6.30068400    3.49808800    0.97898300
 H                  5.92978200    3.49205800   -0.74628000
 C                  2.83919800    5.00767100    0.79952200
 H                  3.45945200    5.47977600    1.57104900
 H                  3.09766700    5.47469500   -0.15843200
 H                  1.79682400    5.25893700    1.01654800
 N                  1.95587400    1.35157000    0.98043200
 N                  1.99242500   -1.32028400    1.00862900
 Fe                 0.33779800   -0.00776700    0.92975700
 C                 -8.79089700    0.01542400    1.48982200
 C                 -7.40484800    0.00282500    1.37890100
 C                 -6.79812400   -0.00320600    0.11264100
 C                 -7.59802400    0.00335300   -1.03773200
 C                 -8.99087500    0.01604200   -0.90937200
 C                 -9.59643900    0.02219800    0.34537500
 H                 -9.24620400    0.02006000    2.47695900
 H                 -6.76864100   -0.00242300    2.25891500
 H                 -7.15165700   -0.00135600   -2.02532400
 H                 -9.60182400    0.02106600   -1.80862000
 H                -10.67889200    0.03206900    0.43437800
 O                 -5.43338300   -0.01537500    0.10568100
 C                 -4.74626400   -0.01860800   -1.15124600
 H                 -5.02720800    0.87309600   -1.73036200
 H                 -5.03814400   -0.90580000   -1.73190300
 C                 -3.24772000   -0.02770500   -0.86560500
 H                 -3.01440000    0.84902200   -0.24858600
 C                 -2.39353100   -0.03059500   -2.13732500
 H                 -2.60516400   -0.91296900   -2.75700200
 H                 -2.59718900    0.85492500   -2.75521200
 H                 -3.02431900   -0.90891700   -0.25118100
 C                 -2.95868900   -0.01637500    3.09655100
 H                 -3.05286400    0.88326900    3.70902100
 H                 -3.04517400   -0.91457400    3.71213500
 H                 -3.77365500   -0.02046400    2.36129200
 C                 -1.65216200   -0.01160900    2.35032100
 O                 -1.10954900    1.08907600    1.99378900
 O                 -1.09030700   -1.10877600    2.01258900
 Zn                -0.41508000   -0.03966900   -1.79698500
 Br                 1.67106200   -0.06897400   -2.98306100

51
TS11   SCF Done:  E(RM06) =  -1131.78785651
 C                 -3.44282600    2.16945100   -0.71254600
 C                 -2.35778800    1.45701200   -1.22078300
 C                 -2.26502600    0.06470300   -1.07192000
 C                 -3.30374500   -0.58598600   -0.38075600
 C                 -4.37515300    0.13181400    0.13519200
 C                 -4.47803500    1.52785800   -0.01726600
 H                 -3.47090100    3.24213300   -0.86615600
 H                 -1.57429700    1.99058700   -1.75426600
 H                 -3.27362600   -1.66251500   -0.23712600
 H                 -5.15067300   -0.41101100    0.66751100
 C                 -5.68567100    2.27891000    0.56793300
 C                 -6.98730700    1.72826500   -0.06339600
 H                 -7.11787600    0.65928000    0.13490000
 H                 -7.85831900    2.25165900    0.34880800
 H                 -6.98834800    1.87052700   -1.15005400
 C                 -5.72756500    2.06386900    2.10039000
 H                 -4.81924600    2.45042200    2.57641200
 H                 -6.58775900    2.58882200    2.53284100
 H                 -5.81785400    1.00465800    2.36298100
 C                 -5.62102900    3.79370000    0.29574200
 H                 -4.73422500    4.25296900    0.74729300
 H                 -5.61484900    4.01654100   -0.77740300
 H                 -6.50083600    4.28255100    0.72830200
 C                 -1.12991600   -0.65983700   -1.66933900
 C                 -1.23824900   -2.06196800   -2.08410600
 H                 -0.45214500   -0.03322000   -2.24191400
 C                  7.36703600    2.30047500   -0.50468600
 C                  6.27651100    1.53331700   -0.89918800
 C                  5.07269800    1.59997700   -0.18064700
 C                  4.97445500    2.44215500    0.93391800
 C                  6.08097600    3.20725800    1.31832000
 C                  7.27797200    3.14442300    0.60846100
 H                  8.29401100    2.23855100   -1.06897300
 H                  6.32927100    0.87223600   -1.75881500
 H                  4.05451300    2.50831500    1.50353500
 H                  5.99581300    3.85679000    2.18588100
 H                  8.13154800    3.74174100    0.91545900
 O                  4.06018100    0.81049900   -0.64822500
 C                  2.81461800    0.80705200    0.04436800
 H                  2.37431300    1.81547700    0.03800200
 H                  2.96270300    0.50731300    1.09133700
 C                  1.88717300   -0.18117100   -0.66702800
 H                  1.83579800    0.11215200   -1.72564600
 C                  0.49091300   -0.21934100   -0.05032400
 H                  0.01106900    0.75836600   -0.06981700
 H                  2.37425400   -1.16632400   -0.64054200
 Zn                -0.13797400   -2.37118900   -0.45196400
 Br                 0.79690600   -3.74284100    1.15307900
 H                  0.50604900   -0.54176800    1.00223000
 H                 -0.68760000   -2.31014400   -2.99099200
 H                 -2.23496900   -2.49660300   -2.06087100

51
IN16   SCF Done:  E(RM06) =  -1131.88530998 
 C                  3.67403300   -2.13450600   -1.20297000
 C                  2.41302600   -1.75640200   -1.67040500
 C                  1.51251200   -1.05425400   -0.86342000
 C                  1.92610200   -0.75203700    0.44411400
 C                  3.18553200   -1.12897800    0.90874700
 C                  4.09561500   -1.82787000    0.09802600
 H                  4.32830700   -2.67858700   -1.87530600
 H                  2.12616900   -2.01569400   -2.68780100
 H                  1.25654100   -0.23544800    1.12869000
 H                  3.45524900   -0.87318700    1.92963800
 C                  5.47580700   -2.22591600    0.65123200
 C                  6.24206600   -0.95476700    1.08876100
 H                  5.70570300   -0.40076700    1.86622100
 H                  7.22672500   -1.22321500    1.49081600
 H                  6.39420900   -0.27743600    0.24062800
 C                  5.29082800   -3.15827200    1.87251300
 H                  4.75642500   -4.07288000    1.59083400
 H                  6.26620600   -3.44725800    2.28285400
 H                  4.72354700   -2.67279500    2.67362000
 C                  6.33235000   -2.96660400   -0.39317700
 H                  5.85846500   -3.89783600   -0.72420400
 H                  6.52485500   -2.34678300   -1.27641100
 H                  7.30234700   -3.22820800    0.04434300
 C                  0.17162900   -0.59710300   -1.42518300
 C                  0.28787600    0.83686000   -1.99649500
 H                 -0.05669400   -1.26113700   -2.27425600
 C                 -8.31765900   -0.81203900   -0.14430700
 C                 -7.07976300   -0.64710700   -0.75558200
 C                 -5.90087100   -0.85599500   -0.02345700
 C                 -5.97561800   -1.23117300    1.32339400
 C                 -7.22902000   -1.39305000    1.92397200
 C                 -8.40216500   -1.18659900    1.20173100
 H                 -9.22341900   -0.64688200   -0.72202700
 H                 -6.99608100   -0.35652200   -1.79831300
 H                 -5.07757400   -1.39734500    1.90736100
 H                 -7.27760600   -1.68411600    2.97018400
 H                 -9.37028500   -1.31449600    1.67704400
 O                 -4.73624800   -0.66748500   -0.71403200
 C                 -3.49792000   -0.86111700   -0.03942600
 H                 -3.43233100   -1.89059000    0.34345600
 H                 -3.42516600   -0.17835800    0.82061900
 C                 -2.38228200   -0.58686900   -1.04123800
 H                 -2.50104800   -1.27051400   -1.89194500
 C                 -0.98950700   -0.75950500   -0.41960300
 H                 -0.91730700   -1.75827500    0.03192600
 H                 -2.51571500    0.42925400   -1.43040600
 Zn                 0.86285700    2.17029800   -0.68608800
 Br                 1.49590700    3.80755800    0.78813600
 H                 -0.87330200   -0.04151100    0.40651200
 H                 -0.65364800    1.16729300   -2.44968100
 H                  1.04754200    0.85953000   -2.78761700

93
4TS12   SCF Done:  E(UM06) =  -2212.82967403
 C                  2.68489000    0.09920200    2.87536700
 C                  3.42603700   -1.08073800    2.76306000
 C                  3.21512900   -1.89147200    1.61409100
 C                  2.26569900   -1.47649200    0.64654000
 C                  1.77745600    0.41706700    1.84780900
 C                  3.92274400   -3.11869100    1.37825900
 C                  2.01703100   -2.28411700   -0.51555800
 C                  2.74135900   -3.48271800   -0.73096600
 C                  3.70319400   -3.87111000    0.26189500
 C                  2.48092900   -4.24114000   -1.90584100
 C                  1.51121600   -3.76485500   -2.79437400
 C                  0.83356300   -2.57472900   -2.47284100
 H                  4.65154200   -3.45429100    2.10787400
 H                  1.19483900    1.33001500    1.93220200
 H                  4.26299600   -4.78957700    0.12340100
 H                  0.05369500   -2.19580700   -3.12605500
 C                  3.23661000   -5.52303600   -2.16073900
 H                  4.31942200   -5.34932100   -2.18491300
 H                  3.04631500   -6.25775500   -1.36841100
 H                  2.95504100   -5.98187700   -3.10934800
 C                  1.14286800   -4.47813900   -4.07503200
 H                  2.00276000   -4.58150800   -4.74775900
 H                  0.75558400   -5.48582700   -3.88279500
 H                  0.36770800   -3.92579300   -4.61425600
 C                  4.41754500   -1.50489700    3.81898000
 H                  4.47146100   -0.78828100    4.63945200
 H                  4.14529600   -2.47744700    4.24687200
 H                  5.42672300   -1.60677000    3.40084000
 C                  2.80657800    1.04377400    4.04860600
 H                  2.53586600    0.55394400    4.99129500
 H                  3.82647700    1.43083400    4.15960400
 H                  2.14046800    1.90256200    3.92354500
 N                  1.55272900   -0.32211100    0.76357500
 N                  1.05836100   -1.84818900   -1.37758000
 Fe                 0.02775400   -0.02100100   -0.89389400
 C                  6.47871000    5.64581100   -0.58283200
 C                  5.19926000    5.44283900   -1.08761600
 C                  4.59627300    4.17922000   -0.98826400
 C                  5.28823500    3.12433900   -0.38003800
 C                  6.57530200    3.34515600    0.12269800
 C                  7.17766700    4.59755900    0.02732400
 H                  6.93443700    6.62911200   -0.66564700
 H                  4.64307000    6.24474000   -1.56333100
 H                  4.84206100    2.13988300   -0.29561000
 H                  7.10595700    2.52033700    0.59189400
 H                  8.17723800    4.75885000    0.42034700
 O                  3.33882200    4.08211200   -1.51287300
 C                  2.65323400    2.83699200   -1.42912800
 H                  2.56154100    2.52782400   -0.37844100
 H                  3.22155100    2.05594600   -1.95692200
 C                  1.28324100    3.02342800   -2.07366600
 H                  0.76983500    3.85780300   -1.57889200
 C                  0.43341900    1.75392500   -2.04776700
 H                  1.07400400    0.93570900   -2.44598900
 H                 -0.42606500    1.82876100   -2.71588000
 H                  1.44009000    3.33496500   -3.11511100
 C                 -5.06504300    1.53329800    1.45660400
 C                 -3.69010400    1.31037600    1.54791500
 C                 -2.85244000    1.39617400    0.42255100
 C                 -3.46802700    1.72119800   -0.80138800
 C                 -4.83922000    1.94965400   -0.88247900
 C                 -5.67999800    1.85947000    0.24034800
 H                 -5.65478400    1.45056100    2.36321500
 H                 -3.25912600    1.06219700    2.51576700
 H                 -2.87089500    1.77876900   -1.70733200
 H                 -5.26123100    2.20168000   -1.85248200
 C                 -7.19124900    2.11206400    0.09906700
 C                 -7.42922100    3.55389700   -0.41036000
 H                 -6.95330000    3.72625200   -1.38180500
 H                 -8.50300900    3.74843200   -0.52577100
 H                 -7.02428800    4.28935000    0.29441200
 C                 -7.79152300    1.10780200   -0.91388200
 H                 -7.64308200    0.07605000   -0.57530100
 H                 -8.86942600    1.27761700   -1.02966800
 H                 -7.33151000    1.20444100   -1.90327100
 C                 -7.93887000    1.94669400    1.43584400
 H                 -7.82974800    0.93423400    1.84095700
 H                 -7.58453600    2.65718700    2.19149000
 H                 -9.00930300    2.12993000    1.28681400
 C                 -1.38045900    1.14415300    0.55062200
 H                 -1.06874200    1.16940800    1.59822000
 C                 -0.48258000    2.01961400   -0.26827600
 C                 -3.58660400   -1.61255400   -3.01009500
 H                 -3.92693200   -2.64923600   -2.93839400
 H                 -3.21144700   -1.39982300   -4.01331000
 H                 -4.45115100   -0.96899800   -2.80940500
 C                 -2.53099500   -1.33234200   -1.95701500
 O                 -2.74536900   -1.81964800   -0.79799500
 O                 -1.52686500   -0.63057700   -2.27304900
 H                  0.36317700    2.41427200    0.29218400
 H                 -1.02218400    2.83082900   -0.75508600
 Zn                -1.61226500   -1.07451000    0.67515700
 Br                -1.60581500   -2.22091200    2.75029100

93
6TS12   SCF Done:  E(UM06) =  -2212.81499850
 C                 -2.09536700   -1.64177500   -2.79948200
 C                 -3.25214800   -2.17574100   -2.15096400
 C                 -3.39131000   -1.94878900   -0.76984500
 C                 -2.39508800   -1.21107000   -0.06341800
 C                 -1.17114500   -0.94816200   -2.04222200
 C                 -4.51408100   -2.42131600    0.00243100
 C                 -2.52330800   -0.96526300    1.31607500
 C                 -3.63539400   -1.45281600    2.07059800
 C                 -4.63086500   -2.19031300    1.34186600
 C                 -3.70077600   -1.19570300    3.45216100
 C                 -2.64163600   -0.46234900    4.05417900
 C                 -1.59638100   -0.02689300    3.24140800
 H                 -5.29075900   -2.98465400   -0.50431200
 H                 -0.28179500   -0.56087900   -2.52875300
 H                 -5.49508100   -2.57664300    1.87224700
 H                 -0.76749700    0.52761300    3.67610000
 C                 -4.86984200   -1.69990300    4.26624300
 H                 -5.82337500   -1.32217800    3.87626100
 H                 -4.92883200   -2.79587000    4.24746900
 H                 -4.80154500   -1.39517400    5.31186300
 C                 -2.60510800   -0.14101900    5.52978900
 H                 -3.46528200    0.46413100    5.84502000
 H                 -2.60416300   -1.04562400    6.15175000
 H                 -1.70139400    0.42528800    5.77790800
 C                 -4.29838900   -2.95275800   -2.91266000
 H                 -4.01724500   -3.09551200   -3.95745400
 H                 -4.45850600   -3.94901600   -2.48036400
 H                 -5.27098900   -2.44123700   -2.90461100
 C                 -1.84322700   -1.82241900   -4.27722000
 H                 -1.75632600   -2.88180000   -4.55051500
 H                 -2.64781500   -1.39461300   -4.88945900
 H                 -0.90891400   -1.33498900   -4.57340000
 N                 -1.26291900   -0.71224300   -0.70489300
 N                 -1.51238700   -0.24126100    1.91982600
 Fe                 0.02244300    0.36733600    0.57536800
 C                 -6.76050700    3.90132000   -2.18792600
 C                 -5.45261400    4.21262800   -1.83198900
 C                 -4.65233700    3.25469700   -1.19097000
 C                 -5.17309300    1.98519200   -0.91118700
 C                 -6.49086700    1.68876800   -1.27586200
 C                 -7.29068300    2.63569300   -1.91201800
 H                 -7.37071700    4.65175600   -2.68400800
 H                 -5.02614100    5.18960600   -2.03827700
 H                 -4.57305100    1.22773700   -0.41993200
 H                 -6.88527600    0.70032900   -1.05416700
 H                 -8.31255900    2.39534000   -2.19097400
 O                 -3.38231000    3.65718100   -0.88007800
 C                 -2.52062100    2.73434800   -0.22219200
 H                 -2.39291800    1.83258700   -0.83581400
 H                 -2.95962600    2.42509700    0.73755100
 C                 -1.18598200    3.43869900    0.00277300
 H                 -0.78810300    3.76745400   -0.96636700
 C                 -0.17281600    2.59109900    0.75490200
 H                 -0.59833600    2.23468300    1.70335800
 H                  0.73219500    3.14444300    1.00093400
 H                 -1.37839800    4.35789700    0.57515300
 C                  5.63039800    0.43708600   -1.40074100
 C                  4.27311000    0.20133600   -1.62235800
 C                  3.28248000    0.85538200   -0.86908600
 C                  3.72105800    1.75591200    0.11965000
 C                  5.07791700    1.98837900    0.32906500
 C                  6.07254100    1.33557400   -0.42008400
 H                  6.34544000   -0.09652800   -2.01691600
 H                  3.97973300   -0.50137000   -2.39948200
 H                  2.99599200    2.27375900    0.74113700
 H                  5.36393200    2.69985000    1.09968500
 C                  7.55999300    1.62206400   -0.15048700
 C                  7.85002300    3.11988900   -0.41111700
 H                  7.24359100    3.76938300    0.22933900
 H                  8.90494400    3.34584700   -0.21222600
 H                  7.63666200    3.38487300   -1.45309800
 C                  7.89360700    1.28546800    1.32270500
 H                  7.70122300    0.22756000    1.53526800
 H                  8.95172300    1.48720800    1.52993400
 H                  7.29900400    1.88235900    2.02267200
 C                  8.48825800    0.78756900   -1.05349300
 H                  8.34779100   -0.28830200   -0.89867300
 H                  8.32798000    1.00475100   -2.11565100
 H                  9.53400500    1.02106300   -0.82385300
 C                  1.83476900    0.57809900   -1.12892500
 H                  1.67317200    0.08371700   -2.09166700
 C                  0.88106500    1.69367000   -0.97022900
 C                  3.04595000   -0.41542600    3.67163200
 H                  3.28829400   -1.40678800    4.06090300
 H                  2.49709300    0.16883300    4.41246600
 H                  3.98939900    0.09767800    3.44950000
 C                  2.26223300   -0.53529500    2.38488900
 O                  2.55217700   -1.50148000    1.61318600
 O                  1.38183900    0.34519400    2.12909200
 H                  0.02998100    1.65996100   -1.64887700
 H                  1.33508600    2.67885000   -0.94233400
 Zn                 1.88001300   -1.42295600   -0.24819800
 Br                 2.06565900   -3.33223800   -1.58018400

93
4IN17   SCF Done:  E(UM06) =  -2212.88448878
 C                 -1.58315900   -4.61644700   -0.24382800
 C                 -1.70733800   -4.74394500   -1.62773500
 C                 -1.77190600   -3.55571300   -2.41428100
 C                 -1.70435700   -2.30251400   -1.75870000
 C                 -1.53391700   -3.31478400    0.30179900
 C                 -1.90793900   -3.56386700   -3.84353300
 C                 -1.75555700   -1.07518200   -2.52189300
 C                 -1.90340400   -1.11944000   -3.92979900
 C                 -1.97461500   -2.40623700   -4.56273100
 C                 -1.97614800    0.10986000   -4.64899600
 C                 -1.89382600    1.30174000   -3.92929700
 C                 -1.73462900    1.22527700   -2.52774900
 H                 -1.96322200   -4.51388400   -4.36360400
 H                 -1.44400500   -3.18420800    1.37799700
 H                 -2.08288100   -2.45884800   -5.64052500
 H                 -1.65105900    2.13927000   -1.94664600
 C                 -2.14340400    0.09521700   -6.14903100
 H                 -1.30256400   -0.41341100   -6.63660100
 H                 -3.05570700   -0.43991200   -6.43922500
 H                 -2.20558400    1.10230300   -6.56279400
 C                 -1.96403300    2.66805400   -4.57159200
 H                 -1.16898900    2.81263100   -5.31267400
 H                 -2.92058500    2.82853400   -5.08326400
 H                 -1.85813300    3.45321500   -3.81746900
 C                 -1.77372200   -6.09394500   -2.29955300
 H                 -1.70906900   -6.91150900   -1.58084300
 H                 -2.71208400   -6.21302200   -2.85500300
 H                 -0.95519100   -6.21799500   -3.01909500
 C                 -1.50407100   -5.79552500    0.69791500
 H                 -2.39514600   -6.43065400    0.63033400
 H                 -0.63386200   -6.42780700    0.48545000
 H                 -1.41973800   -5.45636400    1.73421800
 N                 -1.59334300   -2.19872900   -0.41054200
 N                 -1.66149600    0.09487200   -1.84100700
 Fe                -1.55473900   -0.11080400    0.39802700
 C                  9.73853200   -1.77993100   -0.77753400
 C                  8.35505100   -1.86047600   -0.89026900
 C                  7.53543100   -1.00348700   -0.13847400
 C                  8.11851800   -0.06747000    0.72537300
 C                  9.51217700    0.00121200    0.82730200
 C                 10.32904500   -0.84711200    0.08296300
 H                 10.36123000   -2.45000400   -1.36492200
 H                  7.88054200   -2.57820300   -1.55256600
 H                  7.50517400    0.60281700    1.31637600
 H                  9.95505300    0.73045700    1.50101600
 H                 11.41000000   -0.78604000    0.16979100
 O                  6.19199400   -1.16093100   -0.32042400
 C                  5.29491100   -0.32734300    0.41216400
 H                  5.48926300    0.72964700    0.17701100
 H                  5.45173600   -0.46571100    1.49201500
 C                  3.87398800   -0.71186200    0.02126900
 H                  3.77128100   -0.60407100   -1.06699000
 C                  2.81599100    0.13686100    0.73850400
 H                  2.97593100    1.19900700    0.51087000
 H                  2.93249400    0.03314400    1.82664200
 H                  3.72385800   -1.77572300    0.24794600
 C                 -0.50665500    4.29699000    1.35700300
 C                 -0.37699500    2.93975800    1.64147100
 C                  0.20569100    2.03256900    0.73257200
 C                  0.66344100    2.58779600   -0.48086500
 C                  0.53357900    3.94845900   -0.76072800
 C                 -0.05907000    4.84426500    0.14344300
 H                 -0.96275600    4.93405400    2.10750300
 H                 -0.73552700    2.56539700    2.59864800
 H                  1.14463600    1.94999600   -1.21762900
 H                  0.91911600    4.31583200   -1.70937000
 C                 -0.18354200    6.33749200   -0.20675900
 C                  1.22348800    6.93280700   -0.45338000
 H                  1.74109600    6.42770200   -1.27595800
 H                  1.15126600    7.99765700   -0.70852400
 H                  1.84886800    6.83862800    0.44156400
 C                 -1.03548700    6.49924400   -1.48880700
 H                 -2.04436900    6.09605900   -1.34068900
 H                 -1.12949000    7.55857800   -1.75921600
 H                 -0.58641100    5.97776800   -2.34157100
 C                 -0.85505500    7.14754100    0.91863100
 H                 -1.86994400    6.79078800    1.12854000
 H                 -0.27909500    7.10376900    1.84988700
 H                 -0.92840400    8.20090300    0.62440400
 C                  0.29067000    0.57541800    1.06844500
 H                  0.42394700    0.46824700    2.14786000
 C                  1.37303600   -0.25625400    0.35994900
 C                 -5.77810900    0.80692900    1.06316500
 H                 -6.43109500    0.65618900    1.92407800
 H                 -6.18067500    0.29554800    0.18388900
 H                 -5.73398900    1.87690600    0.82817300
 C                 -4.37405500    0.31030000    1.35351700
 O                 -4.07898300    0.03041600    2.55124700
 O                 -3.57908600    0.22344400    0.35886900
 H                  1.26621900   -0.20340400   -0.73382500
 H                  1.22852400   -1.31434400    0.61811600
 Zn                -2.10158100   -0.52561100    2.77393400
 Br                -1.54322500   -1.49556200    4.87324500

93
6IN17   SCF Done:  E(UM06) =  -2212.87468748
 C                 -1.36444600   -3.25054600    3.09552200
 C                 -1.29097300   -4.48645300    2.44357400
 C                 -1.23403100   -4.49652700    1.02073200
 C                 -1.25041200   -3.25837400    0.33508700
 C                 -1.37861800   -2.08080200    2.30925200
 C                 -1.15921700   -5.69499000    0.23222900
 C                 -1.21844400   -3.21672900   -1.10322700
 C                 -1.15440800   -4.41366600   -1.85451800
 C                 -1.11754800   -5.65536300   -1.13182400
 C                 -1.14082800   -4.32613000   -3.27593800
 C                 -1.20482000   -3.05689000   -3.86103700
 C                 -1.27661600   -1.93102400   -3.01687900
 H                 -1.13617400   -6.65603400    0.73432900
 H                 -1.46117800   -1.10734800    2.78647000
 H                 -1.06290300   -6.58586600   -1.68619700
 H                 -1.34736400   -0.93062800   -3.43377800
 C                 -1.06764000   -5.58381100   -4.10656900
 H                 -0.16596200   -6.16229000   -3.87079800
 H                 -1.92830100   -6.23587000   -3.91271200
 H                 -1.05128000   -5.36795900   -5.17538700
 C                 -1.20658300   -2.83591900   -5.35615000
 H                 -0.29485500   -3.22309100   -5.82653300
 H                 -2.05840200   -3.32811800   -5.84026000
 H                 -1.26826500   -1.76870600   -5.58761800
 C                 -1.27715000   -5.78856200    3.20618500
 H                 -1.34049800   -5.63215900    4.28347300
 H                 -2.11957300   -6.42698700    2.91330900
 H                 -0.35877000   -6.35430800    3.00583100
 C                 -1.43984100   -3.10992400    4.59802800
 H                 -2.32617900   -3.60868900    5.00711100
 H                 -0.56162700   -3.54107800    5.09322900
 H                 -1.49779100   -2.05607500    4.88424200
 N                 -1.31773900   -2.06950500    0.98352000
 N                 -1.27922600   -1.99220900   -1.68796900
 Fe                -1.29451500   -0.24210500   -0.35569700
 C                 10.19139100   -1.10321300    0.13965100
 C                  8.85151100   -1.27039800   -0.19201900
 C                  7.87330800   -0.44928600    0.39117600
 C                  8.25400100    0.53844300    1.30863700
 C                  9.60632000    0.69387500    1.63202100
 C                 10.58015900   -0.11867900    1.05556300
 H                 10.93840800   -1.74550600   -0.31986600
 H                  8.53290000   -2.02870400   -0.90081000
 H                  7.51587500    1.18431300    1.77001000
 H                  9.89169900    1.46366700    2.34462400
 H                 11.62741600    0.01043300    1.31297500
 O                  6.58830900   -0.69190000   -0.00003200
 C                  5.53905700    0.10329400    0.55012400
 H                  5.71033600    1.16436400    0.31623200
 H                  5.52539100   -0.00069200    1.64537700
 C                  4.22451100   -0.37456800   -0.05245100
 H                  4.28561300   -0.27737200   -1.14456800
 C                  3.01419400    0.40376000    0.47975100
 H                  3.14143200    1.47545700    0.27866300
 H                  2.95829200    0.29925000    1.57330200
 H                  4.11106300   -1.44581300    0.16206500
 C                 -0.36540400    4.37836300    0.82991800
 C                 -0.23150900    3.01039900    1.06619300
 C                  0.36186300    2.14223800    0.12940800
 C                  0.82279700    2.73933900   -1.06222800
 C                  0.69342300    4.10702400   -1.29140300
 C                  0.09497700    4.96954900   -0.35566100
 H                 -0.83583900    4.98451000    1.59673500
 H                 -0.59794300    2.60147000    2.00632300
 H                  1.29031000    2.12478100   -1.82756100
 H                  1.07607700    4.50863300   -2.22707600
 C                 -0.02485600    6.47529000   -0.64929900
 C                  1.38533000    7.07570000   -0.86357100
 H                  1.90754400    6.59939700   -1.70026300
 H                  1.31730800    8.14930400   -1.08055100
 H                  2.00406900    6.94796000    0.03209100
 C                 -0.86781500    6.68949000   -1.92938500
 H                 -1.87914200    6.28583700   -1.80290200
 H                 -0.95520000    7.75924500   -2.15841500
 H                 -0.41622500    6.19959800   -2.79906000
 C                 -0.70176500    7.24252600    0.50256400
 H                 -1.71981300    6.88245400    0.68915300
 H                 -0.13353500    7.15817000    1.43596800
 H                 -0.76760900    8.30729000    0.25036700
 C                  0.44129500    0.67657300    0.39427600
 H                  0.34956600    0.50221900    1.47674300
 C                  1.67873500   -0.06726300   -0.13352100
 C                 -2.97098500    2.71834000   -3.08478100
 H                 -3.94928100    3.20017500   -3.13073200
 H                 -2.76047900    2.18130100   -4.01348600
 H                 -2.20306000    3.49144400   -2.96161800
 C                 -2.88934200    1.78465300   -1.89332700
 O                 -3.67791600    1.98856300   -0.92868400
 O                 -2.00158600    0.86400500   -1.93890500
 H                  1.74749500    0.01764700   -1.22765200
 H                  1.56847400   -1.14288200    0.07142100
 Zn                -3.44656600    0.79866800    0.75831600
 Br                -5.02905900    1.15800500    2.52262700

93  
4TS13   SCF Done:  E(UM06) =  -2212.82110651
 C                 -2.35360700    1.32706500   -3.46382800
 C                 -3.51499300    1.94286200   -2.98641200
 C                 -3.77610300    1.88131300   -1.59005800
 C                 -2.85760000    1.20183700   -0.75171400
 C                 -1.50946300    0.68554200   -2.53840200
 C                 -4.92971100    2.47688300   -0.97577000
 C                 -3.09827000    1.10393600    0.66082100
 C                 -4.23863900    1.71071200    1.24217300
 C                 -5.14684600    2.40024500    0.36896100
 C                 -4.43182300    1.60498400    2.64716900
 C                 -3.47647000    0.90261200    3.39051100
 C                 -2.38936000    0.32356600    2.71153600
 H                 -5.64692800    3.00096300   -1.59803300
 H                 -0.60880900    0.19664500   -2.89961700
 H                 -6.03127400    2.86620500    0.78973800
 H                 -1.64272400   -0.24536700    3.25678900
 C                 -5.64112900    2.23603700    3.29356900
 H                 -5.67369000    3.31690500    3.10855000
 H                 -6.57011200    1.81277800    2.89162900
 H                 -5.65226300    2.08630000    4.37395600
 C                 -3.56595600    0.72272700    4.88865200
 H                 -3.57639300    1.68388500    5.41652700
 H                 -4.47323200    0.18024100    5.18033800
 H                 -2.70925000    0.15256200    5.25966000
 C                 -4.47971200    2.65028300   -3.90676100
 H                 -4.15119200    2.61751900   -4.94630900
 H                 -5.47614400    2.19401500   -3.86024900
 H                 -4.59412100    3.70528900   -3.62843100
 C                 -1.96766300    1.31129400   -4.92482000
 H                 -2.72523200    0.80955800   -5.53823400
 H                 -1.83833000    2.32364800   -5.32609800
 H                 -1.02414700    0.77666000   -5.06947600
 N                 -1.72775500    0.61007000   -1.22780500
 N                 -2.19203100    0.39996600    1.39446100
 Fe                -0.52909400   -0.46003400    0.33148500
 C                  4.42772200    7.17014800   -0.51177900
 C                  3.90506400    5.95146300   -0.93004500
 C                  3.44474800    5.02136500    0.01513300
 C                  3.51459100    5.32585300    1.38033000
 C                  4.04334600    6.55644400    1.78498600
 C                  4.50087600    7.48290600    0.85061300
 H                  4.78090300    7.88145500   -1.25399800
 H                  3.84149600    5.69291300   -1.98265400
 H                  3.16688300    4.62126400    2.12716400
 H                  4.09420200    6.78367700    2.84687000
 H                  4.90979500    8.43536000    1.17501500
 O                  2.94901200    3.85575500   -0.49607800
 C                  2.44406900    2.86920400    0.40080800
 H                  1.62386500    3.29216400    1.00000200
 H                  3.23593500    2.54415800    1.09139800
 C                  1.94960500    1.69509600   -0.44214000
 H                  1.19628100    2.07470300   -1.14464300
 C                  1.36369100    0.57783400    0.41088200
 H                  0.59342300    1.03932500    1.07520100
 H                  2.09564900    0.11823200    1.07428000
 H                  2.79313400    1.32619500   -1.03548100
 C                  0.20494200   -2.00349800   -1.09596300
 H                 -0.18271900   -2.01675100   -2.11861400
 C                  1.29391800   -0.96853200   -0.97532200
 C                 -0.05448400   -3.53790500    3.60236600
 H                 -0.91677400   -3.94482800    4.13933700
 H                  0.52380400   -2.88137000    4.25539400
 H                  0.56739500   -4.38991300    3.30414000
 C                 -0.52181900   -2.80408000    2.35619700
 O                 -1.34648200   -3.42974600    1.61188900
 O                 -0.06932000   -1.64432700    2.12793400
 H                  1.28846000   -0.28434100   -1.82197800
 Zn                -1.72400600   -2.56203100   -0.17057900
 Br                -3.56339700   -3.41845100   -1.39061100
 C                  2.67072600   -1.49382500   -0.71782300
 C                  2.97062000   -2.31377900    0.38473200
 C                  3.71065000   -1.21287700   -1.61178100
 C                  4.25076400   -2.82358800    0.56855600
 H                  2.19378600   -2.53442900    1.11129800
 C                  4.99512300   -1.73189700   -1.42314900
 H                  3.51581700   -0.59209500   -2.48394600
 C                  5.30042800   -2.54914600   -0.32887900
 H                  4.43497100   -3.45000100    1.43757400
 H                  5.75877000   -1.48476600   -2.15267200
 C                  6.70106700   -3.13673500   -0.08216900
 C                  6.61657700   -4.68183300   -0.06873700
 H                  7.60563600   -5.11688700    0.12126900
 H                  5.93753200   -5.04576000    0.70942100
 H                  6.25615300   -5.06293700   -1.03108700
 C                  7.23440100   -2.64226200    1.28386900
 H                  8.23020500   -3.05946300    1.47840700
 H                  7.31413500   -1.54916800    1.30073100
 H                  6.58047100   -2.94237100    2.10945900
 C                  7.71003300   -2.72075400   -1.16959600
 H                  7.83935500   -1.63315200   -1.21178400
 H                  8.68980600   -3.16125900   -0.95224400
 H                  7.40475900   -3.06821500   -2.16322200
 H                  0.59320100   -2.99463500   -0.84203400

93    
6TS13   SCF Done:  E(UM06) =  -2212.79891302
 C                 -2.94371500   -1.24890900   -2.92849700
 C                 -4.17633500   -0.96935700   -2.25904500
 C                 -4.11930000   -0.62592500   -0.89626600
 C                 -2.86218900   -0.57613000   -0.22412200
 C                 -1.76968700   -1.20278300   -2.20283100
 C                 -5.28463500   -0.29913000   -0.11275400
 C                 -2.78122100   -0.18788900    1.12591800
 C                 -3.94706700    0.13635600    1.88841500
 C                 -5.20648200    0.05793900    1.20107800
 C                 -3.81105800    0.51207600    3.23693900
 C                 -2.50609300    0.55210900    3.80012900
 C                 -1.42672600    0.21715800    2.98473500
 H                 -6.25816300   -0.33908200   -0.59011300
 H                 -0.83314000   -1.44076600   -2.69743200
 H                 -6.11795900    0.29261300    1.74107300
 H                 -0.41778500    0.22839500    3.39076200
 C                 -5.03135700    0.86241300    4.05668400
 H                 -5.57691100    1.70948900    3.62159300
 H                 -5.73510800    0.02192000    4.10791000
 H                 -4.77134500    1.13329100    5.08130800
 C                 -2.24638100    0.93861900    5.23729000
 H                 -2.59314600    1.95541100    5.46354100
 H                 -2.74567800    0.26498600    5.94612000
 H                 -1.17406700    0.90509400    5.45678800
 C                 -5.50026300   -1.02817200   -2.98219700
 H                 -5.37983300   -1.31868900   -4.02731700
 H                 -6.18262700   -1.75431100   -2.52058700
 H                 -6.01417200   -0.05717800   -2.97126400
 C                 -2.88522100   -1.61185900   -4.39307900
 H                 -3.44990100   -2.52748200   -4.61043900
 H                 -3.29502100   -0.81925300   -5.03287100
 H                 -1.85151400   -1.78763200   -4.70743700
 N                 -1.67418500   -0.90185000   -0.87768500
 N                 -1.52097600   -0.13747800    1.69462900
 Fe                 0.03451900   -0.64718200    0.33351600
 C                 -2.45829600    7.59029800   -1.63097000
 C                 -2.26318100    6.21399800   -1.66269900
 C                 -1.18253200    5.64159200   -0.97422000
 C                 -0.30250100    6.46029100   -0.25599700
 C                 -0.51291500    7.84347200   -0.23382300
 C                 -1.58391300    8.41679200   -0.91559900
 H                 -3.29904300    8.02164300   -2.16814100
 H                 -2.93199800    5.55840900   -2.21191300
 H                  0.53873900    6.03839800    0.28216900
 H                  0.17508300    8.47162900    0.32638500
 H                 -1.73865200    9.49154600   -0.89239100
 O                 -1.07607600    4.28192000   -1.06817500
 C                 -0.01505100    3.62685600   -0.38227800
 H                 -0.07439800    3.83682000    0.69577900
 H                  0.95612000    3.99445300   -0.74628900
 C                 -0.15891600    2.12533800   -0.64648400
 H                 -1.14700300    1.81071800   -0.29858400
 C                  0.96910900    1.33792000    0.01760500
 H                  0.91857400    1.34296500    1.11751400
 H                  1.93273100    1.76600800   -0.24385700
 H                 -0.14311900    1.97123200   -1.73350100
 C                  1.47398600   -1.79034400   -1.13779100
 H                  1.18743900   -2.06641600   -2.15562600
 C                  1.84701500   -0.33971900   -1.09811500
 C                  1.45458300   -2.91879400    3.77193000
 H                  0.58382700   -2.92008400    4.43880800
 H                  2.16697600   -2.17430000    4.13274800
 H                  1.89216900   -3.91945300    3.79741000
 C                  0.98460300   -2.58474900    2.37309000
 O                  0.49051000   -3.52902900    1.68245500
 O                  1.08727300   -1.38095900    1.97327500
 H                  1.50996800    0.19547400   -1.98382700
 Zn                 0.10722200   -3.19519900   -0.25270000
 Br                -0.76682800   -4.99674100   -1.44964700
 C                  3.26950500   -0.02562700   -0.76395000
 C                  3.92050900   -0.54252500    0.36855000
 C                  4.01467500    0.79076400   -1.62416500
 C                  5.25791300   -0.25128200    0.61429400
 H                  3.36709600   -1.15534100    1.07271200
 C                  5.36075500    1.07015500   -1.37597900
 H                  3.54304000    1.20562100   -2.51275400
 C                  6.01784100    0.55832000   -0.25026600
 H                  5.71922600   -0.66632000    1.50618100
 H                  5.89286600    1.69766900   -2.08212000
 C                  7.49582900    0.84875600    0.06441600
 C                  8.28035700   -0.48337800    0.13267500
 H                  9.33540200   -0.29162300    0.36319800
 H                  7.88679300   -1.15062500    0.90669200
 H                  8.23239000   -1.01597900   -0.82394500
 C                  7.59643100    1.57279100    1.42883100
 H                  8.64531300    1.78014000    1.67375300
 H                  7.05768600    2.52713200    1.40737200
 H                  7.17736200    0.97080900    2.24206900
 C                  8.15723300    1.74129300   -1.00308000
 H                  7.66541200    2.71768500   -1.08143100
 H                  9.20464100    1.92102600   -0.73595100
 H                  8.14546500    1.27073100   -1.99288900
 H                  2.32168100   -2.40071700   -0.81325900

93    
4IN18   SCF Done:  E(UM06) =  -2212.87521812
 C                  5.41116900    0.69509000   -2.12258400
 C                  6.25706400    0.03204800   -1.23262700
 C                  5.72224300   -0.39562400    0.01860400
 C                  4.36236100   -0.12377200    0.30395500
 C                  4.07146500    0.91061700   -1.73089000
 C                  6.49446900   -1.09111900    1.00946600
 C                  3.78149900   -0.54615000    1.55956100
 C                  4.57220000   -1.22967000    2.51538700
 C                  5.94833500   -1.48665200    2.19569600
 C                  3.96770400   -1.62859800    3.74364400
 C                  2.62146100   -1.32427300    3.94799300
 C                  1.93269000   -0.64041200    2.92223500
 H                  7.53799500   -1.30814100    0.80932100
 H                  3.38741100    1.42315700   -2.40347100
 H                  6.56872000   -2.00940200    2.91536100
 H                  0.88317200   -0.38916800    3.05855300
 C                  4.78420500   -2.35979900    4.78148400
 H                  5.17812700   -3.30235900    4.38197000
 H                  5.64523200   -1.76055500    5.10175600
 H                  4.19817800   -2.59715600    5.67003700
 C                  1.86908600   -1.68864200    5.20683800
 H                  1.85189000   -2.77232700    5.37236200
 H                  2.31550700   -1.22875900    6.09636100
 H                  0.83094100   -1.34888300    5.14792100
 C                  7.70434000   -0.23969500   -1.56456900
 H                  7.98182800    0.16295000   -2.53928000
 H                  8.37199700    0.20729500   -0.81811900
 H                  7.91146400   -1.31692000   -1.57875400
 C                  5.85480500    1.19323700   -3.47836000
 H                  6.66394300    1.92875000   -3.39721400
 H                  6.21700400    0.37653800   -4.11384500
 H                  5.02455900    1.67457800   -4.00290100
 N                  3.55758300    0.52843700   -0.57143100
 N                  2.47188800   -0.26460600    1.77320500
 Fe                 1.44505000    0.84919700    0.08749200
 C                 -8.70342900    2.07811600    2.67301000
 C                 -7.61193000    1.23727800    2.48609700
 C                 -6.54791800    1.63594000    1.66103800
 C                 -6.59260200    2.88410600    1.02644200
 C                 -7.69794100    3.71842700    1.22487800
 C                 -8.75522300    3.32737400    2.04368200
 H                 -9.52030200    1.75651000    3.31430000
 H                 -7.55587900    0.26498600    2.96620400
 H                 -5.78427800    3.21154700    0.38285600
 H                 -7.72291600    4.68458400    0.72715200
 H                 -9.60891900    3.98264200    2.19095700
 O                 -5.52366600    0.74204000    1.54498200
 C                 -4.40118500    1.08323300    0.73189800
 H                 -3.94010200    2.01081000    1.10299500
 H                 -4.72656400    1.26261800   -0.30319900
 C                 -3.41232700   -0.07366600    0.79222900
 H                 -3.14779400   -0.25176600    1.84364400
 C                 -2.14802800    0.20883600   -0.02974100
 H                 -1.68701100    1.14154500    0.32590700
 H                 -2.41872500    0.38745800   -1.07974500
 H                 -3.90722700   -0.98296600    0.43317600
 C                  0.20194200   -0.52752100   -0.74834000
 H                  0.91357800   -1.37341200   -0.69723800
 C                 -1.07752500   -0.90420100    0.03831000
 C                  1.58134300    4.81003400    1.90916400
 H                  1.29072100    5.79175800    1.53239100
 H                  2.63999200    4.80546600    2.18541400
 H                  1.00666500    4.58734200    2.81583900
 C                  1.31276300    3.73131300    0.87620600
 O                  0.62652500    4.03646200   -0.13947300
 O                  1.79592800    2.57312500    1.12027900
 H                 -0.81396400   -1.02984600    1.10018100
 Zn                 0.31148200    2.42159200   -1.41350600
 Br                -0.72665500    2.99257300   -3.47084600
 C                 -1.62110900   -2.25228000   -0.43009200
 C                 -2.10296700   -2.43947000   -1.73605600
 C                 -1.64186900   -3.36104000    0.42016400
 C                 -2.58025200   -3.67642500   -2.15801400
 H                 -2.10254800   -1.60798800   -2.43690100
 C                 -2.11821100   -4.60533200   -0.00566100
 H                 -1.28151200   -3.25528000    1.44224000
 C                 -2.60051700   -4.79582700   -1.30579600
 H                 -2.94378300   -3.76813700   -3.17833500
 H                 -2.11041100   -5.42842900    0.70129600
 C                 -3.13484300   -6.14579000   -1.81674300
 C                 -2.29231700   -6.60904700   -3.02925200
 H                 -2.66408700   -7.56840600   -3.41080800
 H                 -2.33014000   -5.88655500   -3.85134100
 H                 -1.24078900   -6.73892200   -2.74788800
 C                 -4.61137900   -5.98666300   -2.25170100
 H                 -5.00479100   -6.93922400   -2.62842400
 H                 -5.23569800   -5.67007500   -1.40831500
 H                 -4.72330400   -5.24231900   -3.04693600
 C                 -3.06920300   -7.24607100   -0.74039000
 H                 -3.67271100   -6.99239800    0.13870200
 H                 -3.45779700   -8.18644300   -1.14795200
 H                 -2.04090100   -7.42987200   -0.40797300
 H                 -0.03841300   -0.40907600   -1.80994000

93   
6IN18   SCF Done:  E(UM06) =  -2212.86673610
 C                  0.56008300   -3.03760600   -3.25076300
 C                 -0.69212900   -2.99274400   -3.87330600
 C                 -1.75445300   -2.31902700   -3.20583500
 C                 -1.49324900   -1.72474300   -1.94827800
 C                  0.70395000   -2.41433000   -1.99523000
 C                 -3.08590800   -2.20695700   -3.73301200
 C                 -2.53722800   -1.04753500   -1.22550800
 C                 -3.84109900   -0.95809100   -1.76632200
 C                 -4.07499700   -1.55912000   -3.05051100
 C                 -4.84801200   -0.28930500   -1.01255800
 C                 -4.50213400    0.23107300    0.23825400
 C                 -3.17394500    0.07809600    0.68285300
 H                 -3.31186700   -2.65138300   -4.69621900
 H                  1.66031200   -2.44592400   -1.47986500
 H                 -5.06699900   -1.50283600   -3.48529800
 H                 -2.87051100    0.46192400    1.65191800
 C                 -6.24524700   -0.16337400   -1.56821800
 H                 -6.23780700    0.33037100   -2.54738700
 H                 -6.70602700   -1.14939000   -1.70824400
 H                 -6.89472900    0.41560000   -0.91095000
 C                 -5.48005400    0.95644300    1.13289100
 H                 -5.82223500    1.89419200    0.67937500
 H                 -6.36423000    0.34665200    1.35132800
 H                 -5.01074600    1.21125100    2.08732000
 C                 -0.93757100   -3.63987800   -5.21426300
 H                 -0.03428400   -4.09661700   -5.61992300
 H                 -1.70108100   -4.42406300   -5.13920600
 H                 -1.29811500   -2.90765200   -5.94699300
 C                  1.76046700   -3.72902800   -3.85413200
 H                  1.57565500   -4.79830100   -4.00962800
 H                  2.03536900   -3.29788000   -4.82409100
 H                  2.62840400   -3.64008400   -3.19481400
 N                 -0.27296000   -1.77885300   -1.35969700
 N                 -2.21540700   -0.52846700   -0.01162100
 Fe                -0.11905000   -0.78407900    0.65902000
 C                 -5.79046900    5.21263900   -0.27136800
 C                 -4.71145000    4.41656000   -0.64249200
 C                 -3.49782600    4.49875900    0.06102400
 C                 -3.37922400    5.39236200    1.13354900
 C                 -4.47353900    6.18606400    1.49387200
 C                 -5.68049700    6.10364000    0.80256500
 H                 -6.72167000    5.14279300   -0.82809400
 H                 -4.77509200    3.72947000   -1.48117200
 H                 -2.45067700    5.47792800    1.68611400
 H                 -4.37048000    6.87611700    2.32744500
 H                 -6.52301600    6.72570300    1.08991300
 O                 -2.50549000    3.67158300   -0.37424500
 C                 -1.22578700    3.72484000    0.26324100
 H                 -1.33290400    3.49861100    1.33411800
 H                 -0.80694700    4.73765000    0.17038100
 C                 -0.33197100    2.69497300   -0.41193700
 H                 -0.80520500    1.71242100   -0.30950800
 C                  1.08767100    2.65966200    0.16701900
 H                  1.04134800    2.60866300    1.26422300
 H                  1.59310400    3.60233600   -0.07973500
 H                 -0.28941500    2.91553300   -1.48678100
 C                  1.71006000    0.16947400    0.45878400
 H                  2.37792300   -0.61065800    0.06042100
 C                  1.92818000    1.46532000   -0.36224400
 C                 -0.89548500   -0.16541200    4.94539500
 H                 -1.24676700   -0.87081600    5.70167000
 H                 -1.62538900    0.63245900    4.79048900
 H                  0.03353500    0.28684100    5.31361900
 C                 -0.59442000   -0.89124300    3.64635900
 O                 -0.16462900   -2.07584800    3.72947800
 O                 -0.77242200   -0.24288900    2.55928700
 H                  1.60807600    1.27736400   -1.39848800
 Zn                 0.34106300   -3.05496000    1.96327400
 Br                 1.00158400   -5.33780200    2.23802100
 C                  3.41055600    1.82102600   -0.42973500
 C                  4.12164100    2.24452400    0.70487100
 C                  4.12388400    1.72699100   -1.62769200
 C                  5.47535700    2.55789700    0.63393100
 H                  3.60989700    2.32727700    1.66113000
 C                  5.48569300    2.03787700   -1.69835900
 H                  3.60745000    1.40592600   -2.53103500
 C                  6.19725700    2.46261700   -0.57010100
 H                  5.97944300    2.88262000    1.54079500
 H                  5.98517100    1.94579100   -2.65713700
 C                  7.69455600    2.81870800   -0.60275300
 C                  8.46707000    1.89767600    0.37157100
 H                  9.53552800    2.14768100    0.36955400
 H                  8.10361500    1.99711600    1.39968400
 H                  8.36270600    0.84579600    0.08185300
 C                  7.88397900    4.29236500   -0.16978700
 H                  8.94779200    4.56128800   -0.17817800
 H                  7.35596700    4.97084400   -0.84985800
 H                  7.50320600    4.47104900    0.84125300
 C                  8.30633500    2.65047700   -2.00656900
 H                  7.82185900    3.30169900   -2.74323000
 H                  9.36978600    2.91452700   -1.98037200
 H                  8.23113100    1.61643200   -2.36215100
 H                  2.04549100    0.34008500    1.49411000

93   
4IN19   SCF Done:  E(UM06) =  -2212.88348914
 C                 -9.69633700   -2.75713800   -0.99936600
 C                 -8.44251600   -2.61425600   -0.41597600
 C                 -7.44242000   -1.87285500   -1.06585900
 C                 -7.71553700   -1.27856400   -2.30497000
 C                 -8.98239900   -1.43174300   -2.87873400
 C                 -9.97702000   -2.16646400   -2.23719600
 H                -10.46117500   -3.33287900   -0.48427300
 H                 -8.20837200   -3.06394000    0.54409500
 H                 -6.95926800   -0.70097600   -2.82400400
 H                 -9.18452900   -0.96585100   -3.84010300
 H                -10.95763200   -2.27868200   -2.69071500
 O                 -6.24823800   -1.79276800   -0.41262500
 C                 -5.18711500   -1.04385200   -1.00383800
 H                 -5.50451200   -0.00178700   -1.15709300
 H                 -4.93657400   -1.46629100   -1.98884000
 C                 -3.98695900   -1.10774500   -0.06874000
 H                 -4.27762900   -0.69792200    0.90684800
 C                 -2.77417800   -0.34599700   -0.62010700
 H                 -2.49082600   -0.76343200   -1.59882100
 H                 -3.72829600   -2.16176600    0.09852800
 C                 -0.17811400    3.84696100   -1.77254100
 C                 -0.08851600    2.46235600   -1.60051800
 C                 -0.46965400    1.82998500   -0.40372900
 C                 -0.97382000    2.67421400    0.60877100
 C                 -1.07299200    4.04930100    0.43015100
 C                 -0.67166200    4.68133100   -0.76238700
 H                  0.12942500    4.26629900   -2.72538000
 H                  0.26889800    1.85101000   -2.42765500
 H                 -1.29359400    2.24528800    1.55583300
 H                 -1.47242500    4.64416700    1.24768700
 C                 -0.79946200    6.20719900   -0.91163200
 C                 -2.28558600    6.61594500   -0.77127900
 H                 -2.69706000    6.31901500    0.19890200
 H                 -2.39566700    7.70398600   -0.86263800
 H                 -2.89573700    6.14496600   -1.55065300
 C                  0.02759700    6.90836400    0.19252000
 H                  1.08974100    6.64982000    0.10944400
 H                 -0.06570600    7.99848600    0.10809800
 H                 -0.30669200    6.62229100    1.19512500
 C                 -0.29281700    6.70665900   -2.27822900
 H                  0.76634700    6.46845400   -2.43166000
 H                 -0.86420100    6.27476200   -3.10802800
 H                 -0.39858200    7.79610000   -2.33687800
 C                 -0.32559300    0.34793400   -0.22559400
 H                 -0.08655300   -0.09026200   -1.21365100
 C                 -1.55646200   -0.39480200    0.32250900
 H                 -3.04681300    0.70282200   -0.80143100
 H                 -1.84833000    0.00165100    1.30194900
 H                 -1.29181200   -1.44640200    0.50084600
 C                  2.15239500   -4.47018500    0.86433700
 C                  2.96201800   -4.78466100   -0.22801100
 C                  3.36629800   -3.72884400   -1.09783300
 C                  2.92772200   -2.41235900   -0.81700000
 C                  1.78153000   -3.12014800    1.04964100
 C                  4.20301900   -3.93149700   -2.24708700
 C                  3.31007400   -1.31566900   -1.67977500
 C                  4.14436400   -1.54952000   -2.80015100
 C                  4.57508200   -2.89566500   -3.05373800
 C                  4.51593500   -0.44201000   -3.61814700
 C                  4.04150700    0.82379300   -3.27299000
 C                  3.20742400    0.93568200   -2.13845200
 H                  4.55080700   -4.93253800   -2.47731900
 H                  1.15491800   -2.84224300    1.89418200
 H                  5.21261200   -3.09379000   -3.90836600
 H                  2.81310700    1.90804300   -1.85368500
 C                  5.40430900   -0.65827200   -4.81924300
 H                  4.95358500   -1.36985000   -5.52166300
 H                  5.59021100    0.26906700   -5.36219700
 H                  6.37675100   -1.07044400   -4.52273400
 C                  4.37140300    2.07577600   -4.05234800
 H                  5.45056500    2.26780500   -4.07748000
 H                  4.02614400    2.01299000   -5.09118500
 H                  3.89288200    2.94853300   -3.59878700
 C                  3.41249400   -6.19875900   -0.50285900
 H                  3.02034900   -6.90242400    0.23209300
 H                  3.08186500   -6.53398400   -1.49349800
 H                  4.50665900   -6.27528200   -0.48533800
 C                  1.65838700   -5.49667600    1.85705100
 H                  1.04244400   -6.26512000    1.37513500
 H                  2.48728800   -6.00870400    2.35973400
 H                  1.04720300   -5.02272400    2.63038200
 N                  2.14700700   -2.12541200    0.25448600
 N                  2.84425300   -0.08016900   -1.37115200
 Fe                 1.57161300    0.02408000    0.50408200
 Br                -0.90891100   -0.01352600    4.52101900
 C                  4.72505800    1.76923200    2.95691100
 H                  4.84053200    2.70380900    2.39587300
 H                  5.53705900    1.10268400    2.65078300
 H                  4.78907500    1.97986500    4.02534500
 C                  3.38687300    1.14603900    2.60676100
 O                  2.48807600    1.12307200    3.49217300
 O                  3.26224300    0.69227100    1.41758500
 Zn                 0.70706600    0.30442300    2.80530200

93    
6IN19   SCF Done:  E(UM06) =  -2212.87838012
 C                -10.74346300   -0.00792400    0.12263900
 C                 -9.44155900   -0.34972700    0.47081000
 C                 -8.36011900    0.13535800   -0.28198500
 C                 -8.60014100    0.96486800   -1.38512100
 C                 -9.91613700    1.29943700   -1.72254800
 C                -10.99181700    0.82059400   -0.97808600
 H                -11.57114200   -0.39104100    0.71413600
 H                 -9.23138200   -0.99155700    1.32090500
 H                 -7.78068200    1.35049800   -1.98078900
 H                -10.09176100    1.94346500   -2.58068800
 H                -12.00981200    1.08604100   -1.24826500
 O                 -7.12326400   -0.25593300    0.14071500
 C                 -5.97567900    0.20336700   -0.57115500
 H                 -5.94940800    1.30335000   -0.56875100
 H                 -6.02761200   -0.12830000   -1.61895900
 C                 -4.73873500   -0.36330000    0.11320100
 H                 -4.74962300   -0.05130800    1.16598000
 C                 -3.43718600    0.09630300   -0.55700900
 H                 -3.43241800   -0.21743100   -1.61134800
 H                 -4.80296500   -1.45915800    0.10915000
 C                 -2.17583100   -0.45765500    0.13586300
 C                 -0.86194800    0.00551900   -0.50359100
 C                  3.12169400   -1.57977700   -3.40097600
 C                  4.29812400   -0.84018200   -3.23744900
 C                  4.47149400   -0.10599900   -2.02965300
 C                  3.44516000   -0.15369100   -1.05625100
 C                  2.16998800   -1.55770300   -2.36192900
 C                  5.63287000    0.68709100   -1.73703800
 C                  3.58236500    0.55547100    0.18895200
 C                  4.73877800    1.32618800    0.45112300
 C                  5.75770600    1.36957900   -0.56128400
 C                  4.83499100    2.00763300    1.69824600
 C                  3.78300400    1.87128100    2.60910400
 C                  2.68406200    1.06513900    2.24983000
 H                  6.43113700    0.74342900   -2.46900600
 H                  1.25725800   -2.14183300   -2.45000200
 H                  6.65302000    1.95498800   -0.38270200
 H                  1.85643000    0.92133100    2.93779800
 C                  6.05308800    2.84358300    2.00621800
 H                  6.18833200    3.63606600    1.26000700
 H                  5.98625400    3.31972500    2.98503700
 H                  6.96423200    2.23258100    1.99565900
 C                  3.76923800    2.54472700    3.96190500
 H                  4.61748500    2.23235200    4.58245200
 H                  3.81291100    3.63664600    3.87234000
 H                  2.85364700    2.29644200    4.50634200
 C                  5.37241800   -0.81131200   -4.29668700
 H                  5.10558200   -1.41468600   -5.16490200
 H                  5.55547400    0.21232200   -4.64595000
 H                  6.32333600   -1.19356200   -3.90567200
 C                  2.82755800   -2.40786500   -4.63027500
 H                  2.79188900   -1.79372500   -5.53813200
 H                  3.58657900   -3.18301100   -4.78748700
 H                  1.86214100   -2.91230900   -4.53290500
 N                  2.30953800   -0.87228700   -1.23416200
 N                  2.57401400    0.42774200    1.08883100
 Fe                 0.84057300   -0.77431900    0.47443400
 Br                 0.91138200   -5.67238000    0.05732700
 C                 -0.62235800   -1.70849900    4.50262300
 H                 -1.67715300   -1.42249800    4.41044200
 H                 -0.10123100   -0.89122900    5.00884000
 H                 -0.55988500   -2.62636500    5.08953800
 C                 -0.05474100   -1.92447700    3.11114800
 O                  0.04101900   -3.10776000    2.68934800
 O                  0.26516600   -0.87209300    2.45255600
 Zn                 0.73995400   -3.37697800    0.72400500
 H                 -0.78357900   -0.37640400   -1.53049600
 H                 -3.39185600    1.19391300   -0.56193000
 H                 -2.21595100   -1.55528600    0.11392400
 C                 -0.54479600    1.45461300   -0.46982700
 C                  0.12756500    2.08246200   -1.54061000
 C                 -0.84482200    2.28134600    0.63960000
 C                  0.48826100    3.42877300   -1.50348300
 H                  0.36018100    1.49744100   -2.42870800
 C                 -0.48614300    3.62431700    0.66714500
 H                 -1.36546800    1.85909600    1.49490900
 C                  0.19504600    4.24211300   -0.39840700
 H                  0.99684800    3.84569000   -2.36688800
 H                 -0.75082700    4.20730000    1.54634000
 C                  0.57005300    5.73183700   -0.32133600
 C                  1.49202600    5.97191900    0.89863700
 H                  1.76439100    7.03237700    0.97385800
 H                  1.00532400    5.68555200    1.83707100
 H                  2.41625400    5.38835600    0.80932300
 C                  1.31137700    6.21505000   -1.58259000
 H                  0.69582700    6.10634500   -2.48278400
 H                  1.56296200    7.27710700   -1.48105200
 H                  2.24720300    5.66640900   -1.74134900
 C                 -0.71224900    6.58394900   -0.16343000
 H                 -1.38159900    6.44391800   -1.01986300
 H                 -1.26941500    6.31748300    0.74098600
 H                 -0.46026400    7.65002700   -0.09853300
 H                 -2.20564300   -0.18391700    1.19867500
 
96    
4TS14    SCF Done:  E(UM06) =  -2289.30776411
 C                 -3.05838500   -1.20544900    3.38793700
 C                 -4.28980600   -0.58289900    3.12980500
 C                 -4.43103500    0.12202300    1.90512200
 C                 -3.34251000    0.15434200    1.00004300
 C                 -2.04977200   -1.12516400    2.41894000
 C                 -5.62978300    0.81924100    1.52608900
 C                 -3.44208300    0.87480700   -0.23195300
 C                 -4.63211900    1.56053000   -0.58040900
 C                 -5.72697000    1.50066800    0.34748200
 C                 -4.67726400    2.26822800   -1.81112800
 C                 -3.53601800    2.25061700   -2.62662700
 C                 -2.41202700    1.52740300   -2.19168100
 H                 -6.48153200    0.80070700    2.19735700
 H                 -1.09578900   -1.61376700    2.60076600
 H                 -6.65324700    2.01051900    0.10532700
 H                 -1.52005600    1.47957700   -2.81009400
 C                 -5.93044200    3.00951500   -2.21047600
 H                 -6.20058800    3.76582900   -1.46309600
 H                 -5.81701300    3.51875900   -3.16843600
 H                 -6.78415000    2.32597600   -2.29866400
 C                 -3.46377900    2.96659600   -3.95593700
 H                 -4.21522400    2.59370100   -4.66243300
 H                 -3.62460500    4.04617700   -3.84901700
 H                 -2.48142400    2.82547100   -4.41666900
 C                 -5.43958000   -0.65088600    4.10485200
 H                 -5.75100800    0.35009600    4.42964200
 H                 -6.31569600   -1.12927100    3.64939300
 H                 -5.18363200   -1.22153500    4.99870700
 C                 -2.77941500   -1.97432700    4.65869400
 H                 -2.90148100   -1.34897500    5.55115500
 H                 -3.45086000   -2.83449600    4.76667700
 H                 -1.75415500   -2.35688900    4.66316100
 N                 -2.15999200   -0.49028200    1.24480400
 N                 -2.34631400    0.85567600   -1.04194800
 Fe                -0.68725900   -0.24959700   -0.26230700
 C                 11.24326500   -0.98208300   -0.49753300
 C                  9.91283100   -1.27656400   -0.77376400
 C                  8.89048000   -0.72836200    0.01740500
 C                  9.21845700    0.11653000    1.08573900
 C                 10.56206300    0.40306500    1.35070300
 C                 11.57924000   -0.13890200    0.56823100
 H                 12.02453200   -1.41367200   -1.11806300
 H                  9.63483300   -1.92880800   -1.59601200
 H                  8.44577300    0.55097900    1.70948100
 H                 10.80602200    1.05972000    2.18214400
 H                 12.61934300    0.08951400    0.78222700
 O                  7.61937500   -1.07785300   -0.33420100
 C                  6.52850200   -0.56052500    0.42600100
 H                  6.54029500    0.53930000    0.39663600
 H                  6.62697500   -0.86837300    1.47780300
 Br                -3.51557100   -3.96330100   -0.09261900
 C                  5.23614600   -1.09945800   -0.17263000
 H                  5.19138100   -0.80780800   -1.23028500
 C                  3.99252200   -0.58916300    0.56794100
 H                  3.97721400    0.50911000    0.54525800
 H                  4.05475100   -0.87271700    1.62951100
 H                  5.26839600   -2.19667100   -0.15056500
 C                  0.34890400    2.89413500    1.75843700
 C                  0.59653100    1.52202000    1.77280500
 C                  1.18241400    0.84633400    0.67435400
 C                  1.51336500    1.66475600   -0.43875200
 C                  1.26632300    3.03477000   -0.43913100
 C                  0.67364400    3.69405700    0.65266800
 H                 -0.09629900    3.33957400    2.64197100
 H                  0.34739300    0.95132400    2.66511300
 H                  1.97332600    1.21391600   -1.31264100
 H                  1.55470000    3.60429700   -1.31937800
 C                  0.42771700    5.21153700    0.60525700
 C                  1.77862900    5.94880200    0.44077400
 H                  2.29648400    5.64740600   -0.47609900
 H                  1.62171900    7.03384600    0.39509700
 H                  2.44471300    5.73650200    1.28488300
 C                 -0.48711200    5.55259600   -0.59577800
 H                 -1.45533100    5.04622900   -0.50536400
 H                 -0.66960400    6.63356800   -0.64436200
 H                 -0.03843200    5.24838300   -1.54747000
 C                 -0.25110400    5.73384800    1.88613500
 H                 -1.22670900    5.26205100    2.05190600
 H                  0.36707200    5.56152500    2.77462900
 H                 -0.41525900    6.81451300    1.80422100
 C                  1.40557600   -0.63811400    0.70645100
 H                  1.45113700   -0.93525800    1.76586000
 C                  2.67407300   -1.13070700   -0.01440600
 H                  2.61827000   -0.88291800   -1.08275900
 H                  2.70026200   -2.22820200    0.02349500
 C                  0.29559800   -1.61356000   -4.41455700
 H                  0.78020500   -0.66279700   -4.64337700
 H                 -0.46591800   -1.84473900   -5.16486700
 H                  1.04231500   -2.41504400   -4.45211100
 C                 -0.32763900   -1.58990200   -3.03292300
 O                 -1.11241500   -2.56286000   -2.75463200
 O                 -0.04166800   -0.64980600   -2.24592800
 Zn                -1.67799800   -2.73122600   -0.88915700
 O                  0.04819100   -2.94411000    0.17492200
 H                 -0.13239100   -3.34351000    1.04338600
 H                  0.51661600   -1.93416200    0.34595900 
 
96 
6TS14    SCF Done:  E(UM06) =  -2289.29784033
 C                 -2.77953900   -1.85059100    2.87129300
 C                 -4.11534900   -1.37724700    2.68653800
 C                 -4.33845400   -0.44809700    1.63054600
 C                 -3.28415400   -0.12000500    0.74425500
 C                 -1.81790600   -1.53854000    1.94185500
 C                 -5.59087500    0.22924100    1.43786600
 C                 -3.43152000    0.95115400   -0.17051100
 C                 -4.68141400    1.62918300   -0.33394800
 C                 -5.76347400    1.20642100    0.49384700
 C                 -4.77281700    2.67897800   -1.28297700
 C                 -3.62865900    3.03322300   -2.01310900
 C                 -2.43639800    2.32910800   -1.75389800
 H                 -6.42887000   -0.04452600    2.06988200
 H                 -0.80717300   -1.91877400    2.04249300
 H                 -6.73457400    1.67837700    0.38962700
 H                 -1.52696100    2.59658200   -2.28765400
 C                 -6.08729500    3.39584900   -1.48178400
 H                 -6.41866500    3.87666100   -0.55316800
 H                 -6.02301200    4.16758400   -2.25006800
 H                 -6.87667600    2.69488700   -1.77844200
 C                 -3.61174000    4.13212500   -3.05108300
 H                 -4.30297200    3.92903900   -3.87853800
 H                 -3.88943400    5.10586500   -2.62883800
 H                 -2.61122100    4.23795400   -3.48247200
 C                 -5.24066000   -1.76806900    3.60837300
 H                 -5.61985700   -0.91306900    4.18834200
 H                 -6.09366400   -2.17507300    3.04903600
 H                 -4.93237600   -2.53285000    4.32383600
 C                 -2.39695300   -2.70840400    4.05441900
 H                 -2.63365300   -2.22169800    5.00878200
 H                 -2.92568500   -3.66966600    4.03945400
 H                 -1.32377600   -2.92437300    4.04866900
 N                 -2.05628300   -0.81182800    0.76605800
 N                 -2.32244500    1.33454700   -0.88393400
 Fe                -0.59225800    0.16206900   -0.42931000
 C                 11.31238900   -1.05737500   -0.73842600
 C                  9.97469300   -1.27185700   -1.05099000
 C                  8.96735900   -0.81518100   -0.18630300
 C                  9.31658900   -0.14282900    0.99185100
 C                 10.66727600    0.06489600    1.29219000
 C                 11.66999000   -0.38653200    0.43704900
 H                 12.08223400   -1.41664100   -1.41656500
 H                  9.67995300   -1.79075200   -1.95798500
 H                  8.55549700    0.21843100    1.67398900
 H                 10.92818800    0.58735900    2.20917100
 H                 12.71569200   -0.22058300    0.67921600
 O                  7.68672800   -1.07488700   -0.58176200
 C                  6.61049100   -0.63968500    0.24558200
 H                  6.64920300    0.45335100    0.36725100
 H                  6.69975200   -1.09086500    1.24514600
 Br                -3.31047200   -4.37848400   -0.27898800
 C                  5.30614200   -1.06055800   -0.41874300
 H                  5.27094500   -0.62853300   -1.42752300
 C                  4.07336600   -0.62555800    0.38509800
 H                  4.08019300    0.46690700    0.50445200
 H                  4.12931500   -1.04443400    1.40101000
 H                  5.31168500   -2.15111900   -0.54447600
 C                  0.37185500    2.72396700    1.96235600
 C                  0.63258700    1.35958500    1.82523200
 C                  1.27029400    0.82072200    0.67688500
 C                  1.58600800    1.76544100   -0.34020600
 C                  1.32426900    3.12676000   -0.18538400
 C                  0.71585000    3.65128900    0.96724300
 H                 -0.10303200    3.05856600    2.87840700
 H                  0.36327000    0.68707200    2.63666200
 H                  2.07477300    1.42675200   -1.24899600
 H                  1.61752400    3.79383200   -0.99197000
 C                  0.47104200    5.16384500    1.09963200
 C                  1.83011400    5.90466000    1.07336700
 H                  2.37782700    5.71664300    0.14362700
 H                  1.67781300    6.98777700    1.15752300
 H                  2.46663100    5.58566300    1.90663500
 C                 -0.40135000    5.65776400   -0.07916100
 H                 -1.37297900    5.15039500   -0.08775600
 H                 -0.58035700    6.73665700    0.00568500
 H                  0.07980200    5.47805400   -1.04662500
 C                 -0.24918500    5.52501200    2.41260700
 H                 -1.23036300    5.04180100    2.48537000
 H                  0.33914400    5.24162000    3.29279000
 H                 -0.40902000    6.60803200    2.45951300
 C                  1.48763500   -0.65295300    0.52533300
 H                  1.51703400   -1.09241200    1.53299800
 C                  2.74572800   -1.06285100   -0.25939900
 H                  2.69354900   -0.67824400   -1.28715800
 H                  2.75035000   -2.15557300   -0.36880600
 C                 -0.76577200   -1.10455000   -4.51854700
 H                 -0.28675200   -0.19853800   -4.89486900
 H                 -1.71734000   -1.28137900   -5.02496200
 H                 -0.11110900   -1.95847100   -4.73118500
 C                 -0.97668000   -1.02916900   -3.02298100
 O                 -1.88030200   -1.75842900   -2.51943700
 O                 -0.22124700   -0.24790900   -2.35417300
 Zn                -1.90404100   -2.54323800   -0.67335200
 O                  0.07602900   -2.74904300   -0.40942400
 H                  0.29444900   -3.48122500    0.19059100
 H                  0.57168200   -1.75869200   -0.02720400

96    
4IN20    SCF Done:  E(UM06) =  -2289.33741417
 C                -11.47467400   -1.00716400   -0.68198800
 C                -10.21819900   -0.99555200   -1.27713100
 C                 -9.08188600   -0.67654200   -0.51715300
 C                 -9.21971600   -0.37090700    0.84269600
 C                -10.49106400   -0.38699400    1.42675500
 C                -11.62144000   -0.70237600    0.67630200
 H                -12.34621100   -1.25591900   -1.28202300
 H                -10.08634200   -1.22935800   -2.32909400
 H                 -8.35601300   -0.12305100    1.44902100
 H                -10.58809600   -0.14868800    2.48295700
 H                -12.60394300   -0.71213700    1.13909000
 O                 -7.89582400   -0.69163700   -1.19359500
 C                 -6.69920600   -0.36640700   -0.49168900
 H                 -6.54991600   -1.06701300    0.34343300
 H                 -6.77555700    0.64694100   -0.06933600
 C                 -5.54253900   -0.45231800   -1.47914100
 H                 -5.51117500   -1.46779300   -1.89460800
 C                 -4.19427100   -0.10332900   -0.83561500
 H                 -4.23904900    0.91430400   -0.41894500
 H                 -5.74862500    0.22464800   -2.31843400
 C                 -0.84117300   -1.35424700    2.20377000
 C                 -1.26644000   -0.45896600    1.21614000
 C                 -1.17074100   -0.77009600   -0.14361500
 C                 -0.62097800   -2.01971700   -0.47786900
 C                 -0.19225800   -2.91092900    0.50731800
 C                 -0.29429400   -2.60182900    1.87786700
 H                 -0.94083500   -1.05658100    3.24183300
 H                 -1.67655200    0.50315700    1.51524000
 H                 -0.52790000   -2.30258700   -1.52487000
 H                  0.23086100   -3.86189600    0.19506800
 C                  0.18793000   -3.61157700    2.93463100
 C                 -0.58645500   -4.94117500    2.76868700
 H                 -0.43223600   -5.38283800    1.77873000
 H                 -0.25062800   -5.67206600    3.51433700
 H                 -1.66345000   -4.78817400    2.90387900
 C                  1.70128200   -3.87374800    2.74358500
 H                  2.27556900   -2.94736500    2.86566900
 H                  2.05997600   -4.59577200    3.48748400
 H                  1.92490100   -4.28014100    1.75162400
 C                 -0.03537900   -3.10293600    4.37168500
 H                  0.51949200   -2.17836700    4.56886000
 H                 -1.09569900   -2.91717500    4.57883400
 H                  0.31398600   -3.85570200    5.08727900
 C                 -1.65320500    0.18312500   -1.21720700
 H                 -1.70519300    1.19950000   -0.80626000
 C                 -3.02448300   -0.18967800   -1.82403400
 H                 -4.00541700   -0.77442800    0.01308000
 H                 -2.97255200   -1.20621200   -2.23857200
 H                 -3.21951500    0.48002600   -2.67323000
 O                  2.57301500   -1.04915100   -0.27273500
 H                 -0.91479200    0.21987200   -2.02810800
 H                  1.67031600   -1.38414100   -0.13228300
 C                  0.77402200    3.02491800   -3.27677200
 C                  0.16632500    4.06616500   -2.52565100
 C                  0.45219400    4.13635200   -1.14656800
 C                  1.32142900    3.17203300   -0.56223400
 C                  1.61183200    2.12757400   -2.62069600
 C                 -0.08119300    5.14281600   -0.26571600
 C                  1.63910600    3.20803700    0.81237600
 C                  1.10804800    4.21324400    1.66881600
 C                  0.22978600    5.18005100    1.06261900
 C                  1.45984800    4.21773700    3.03416100
 C                  2.34123600    3.20424300    3.49568000
 C                  2.80244400    2.25501900    2.58914700
 H                 -0.74684200    5.89706100   -0.67316100
 H                  2.08737300    1.32749200   -3.18452900
 H                 -0.19527700    5.96346100    1.68191700
 H                  3.47003000    1.46671800    2.93110200
 C                  0.91431900    5.27748400    3.96262000
 H                 -0.18311000    5.29508500    3.95638000
 H                  1.23029900    5.11749400    4.99507200
 H                  1.25003000    6.28178100    3.67100700
 C                  2.79160200    3.11363800    4.93532200
 H                  3.32768700    4.01550200    5.25753700
 H                  1.94806300    2.97787300    5.62458000
 H                  3.46783600    2.26432600    5.07596700
 C                 -0.75131700    5.07876700   -3.17006500
 H                 -0.89947300    4.87725100   -4.23239100
 H                 -1.74225000    5.08499400   -2.69784600
 H                 -0.35247200    6.09832600   -3.08425300
 C                  0.55075500    2.85841500   -4.76219600
 H                 -0.50657200    2.69179800   -5.00547200
 H                  0.87560200    3.73981800   -5.32980600
 H                  1.11257500    1.99968800   -5.14355200
 N                  1.90249600    2.15875500   -1.30335500
 N                  2.48501200    2.21642100    1.27785300
 Fe                 3.05620700    0.87645800   -0.17140000
 Br                 3.51001300   -4.53055700   -1.46979800
 C                  7.33576900    0.15424300   -0.98858200
 H                  7.93667700   -0.52588800   -0.37716900
 H                  7.52130900    1.18951300   -0.69997700
 H                  7.63858300    0.00306500   -2.03069500
 C                  5.86879800   -0.19306800   -0.84571200
 O                  5.56843000   -1.42094400   -1.04963100
 O                  5.05684200    0.72641100   -0.55763100
 Zn                 3.84518600   -2.30847800   -0.91306800

96    
6IN20   SCF Done:  E(UM06) =  -2289.35059997
 C                  2.11389000   -1.95111200   -3.47539900
 C                  3.36047800   -2.65124800   -3.53794200
 C                  4.37349900   -2.28157900   -2.63517700
 C                  4.14123900   -1.23673800   -1.69294600
 C                  1.96847500   -0.94814800   -2.53374200
 C                  5.67313900   -2.90456800   -2.59439800
 C                  5.13619100   -0.84928700   -0.77136500
 C                  6.42406800   -1.48018600   -0.74229700
 C                  6.63678200   -2.52815900   -1.70699200
 C                  7.37522800   -1.05316000    0.20206500
 C                  7.01930400   -0.00558100    1.10070200
 C                  5.75087500    0.55146500    1.00130300
 H                  5.89009600   -3.70250300   -3.29711000
 H                  1.03187900   -0.39819600   -2.46848000
 H                  7.59225300   -3.04020700   -1.73361100
 H                  5.45610700    1.34983900    1.67967900
 C                  8.75496800   -1.65334400    0.30900600
 H                  8.93013600   -2.05805400    1.31446400
 H                  8.93139600   -2.46008200   -0.40291200
 H                  9.52881100   -0.89224400    0.14187500
 C                  7.97791200    0.50844400    2.14628600
 H                  8.28324000   -0.27680500    2.85100300
 H                  8.89938000    0.90841200    1.70213900
 H                  7.52017700    1.31304800    2.73094600
 C                  3.59548400   -3.75714300   -4.53980000
 H                  4.43320300   -3.52622600   -5.21175300
 H                  3.83832800   -4.70812400   -4.04671500
 H                  2.71862700   -3.93301000   -5.16565500
 C                  0.96097800   -2.26653300   -4.39817000
 H                  1.22402200   -2.12486000   -5.45485400
 H                  0.61603600   -3.30370800   -4.29200800
 H                  0.10629900   -1.61557600   -4.18589800
 N                  2.92383900   -0.56709900   -1.65128600
 N                  4.81913500    0.17452400    0.11155600
 Fe                 2.89383700    0.88373200   -0.18240600
 C                -11.58738300   -1.58950700   -1.60509300
 C                -10.25937800   -1.38966700   -1.96523500
 C                 -9.32970400   -0.94779800   -1.01069700
 C                 -9.74606800   -0.70881100    0.30511700
 C                -11.08594400   -0.91463300    0.65158200
 C                -12.01178600   -1.35350900   -0.29221500
 H                -12.29690800   -1.93190600   -2.35403700
 H                 -9.91320900   -1.56770500   -2.97876600
 H                 -9.04569800   -0.36616200    1.05820300
 H                -11.39976400   -0.72628400    1.67525300
 H                -13.04972000   -1.51005300   -0.01317600
 O                 -8.05178400   -0.78305200   -1.46269500
 C                 -7.05173000   -0.34212700   -0.54824400
 H                 -6.96799900   -1.05232600    0.28800000
 H                 -7.32978100    0.63692700   -0.13020800
 C                 -5.73371500   -0.24795700   -1.30614200
 H                 -5.50852400   -1.23087100   -1.73999700
 C                 -4.57697700    0.21011900   -0.40827100
 H                 -4.46869700   -0.48425600    0.43570500
 H                 -4.81672300    1.19153800    0.02756700
 H                 -5.86048300    0.44660900   -2.14653300
 C                 -1.72975700   -0.95701100    3.12597000
 C                 -2.06417500   -0.02804000    2.13414800
 C                 -1.66892600   -0.20680200    0.80476000
 C                 -0.91251900   -1.35133000    0.50709400
 C                 -0.57565500   -2.27229600    1.49581400
 C                 -0.97763800   -2.10275900    2.83308400
 H                 -2.07307000   -0.77244600    4.13844500
 H                 -2.64502200    0.85104300    2.40515100
 H                 -0.57709700   -1.52445400   -0.51381300
 H                  0.01484200   -3.13989600    1.21449700
 C                 -0.59148400   -3.14993500    3.89328600
 C                 -1.17602400   -4.52612200    3.49395500
 H                 -0.79980400   -4.86276600    2.52215300
 H                 -0.90526000   -5.28579900    4.23753200
 H                 -2.26956700   -4.48483500    3.43282200
 C                  0.95014300   -3.25538100    3.97869800
 H                  1.39304400   -2.29689700    4.27347100
 H                  1.24090600   -4.00749100    4.72258800
 H                  1.39322100   -3.54540000    3.02026200
 C                 -1.12703800   -2.79155400    5.29261800
 H                 -0.72451800   -1.83781200    5.65344700
 H                 -2.22109000   -2.72785200    5.30655600
 H                 -0.83218200   -3.56558100    6.01013400
 C                 -2.05927200    0.77327800   -0.28282000
 H                 -2.31103000    1.74356800    0.16597900
 C                 -3.24412900    0.30978300   -1.16065300
 C                  1.27707000    1.67358600    3.82941900
 H                  2.20556300    1.28316200    4.25052600
 H                  0.49741000    0.91010700    3.94105200
 H                  0.95398500    2.57163400    4.36000700
 C                  1.43813800    1.95368400    2.35321800
 O                  0.66517800    2.84285300    1.85686400
 O                  2.29308200    1.28466800    1.70863500
 H                 -3.00191700   -0.66571000   -1.60533900
 H                 -3.35248400    1.01540000   -1.99555100
 Zn                 0.57941100    3.42367100    0.01146900
 Br                -0.74422200    5.13341600   -0.80259800
 O                  1.80261900    2.35330400   -1.00088400
 H                  1.90887900    2.59786100   -1.93199100
 H                 -1.19653500    0.94604800   -0.94202000

93    
4TS15   SCF Done:  E(UM06) =  -2212.79231635
 C                  6.52095000   -4.44639000    0.35724200
 C                  5.26343000   -4.65791100   -0.19626400
 C                  4.60353800   -3.61649100   -0.86969000
 C                  5.22124100   -2.36364600   -0.98185400
 C                  6.48875700   -2.16717200   -0.42124700
 C                  7.14531100   -3.19727500    0.25032000
 H                  7.01974600   -5.26202400    0.87428000
 H                  4.76632900   -5.62030300   -0.12296500
 H                  4.73462900   -1.54645600   -1.50133000
 H                  6.96251000   -1.19379200   -0.52368600
 H                  8.13149200   -3.03702200    0.67650400
 O                  3.37619400   -3.92367500   -1.37585100
 C                  2.61667300   -2.89438900   -2.00872500
 H                  3.14834300   -2.52918500   -2.90022400
 H                  2.48948500   -2.04930400   -1.31941800
 C                  1.26165100   -3.47884800   -2.39857500
 H                  1.44878200   -4.36375100   -3.03418500
 C                  0.38304200   -2.48533200   -3.09459100
 H                  0.81483300   -1.84865500   -3.86376500
 H                  0.77148400   -3.86450700   -1.49445700
 C                 -0.09806900   -0.62031700   -1.33703200
 C                 -1.28843000    0.08399600   -1.61886400
 C                  2.51351800   -0.78607500    2.85556100
 C                  3.72989400   -0.24010800    2.44115500
 C                  3.70977700    0.70541400    1.37544300
 C                  2.46693500    1.04125600    0.78390300
 C                  1.33778500   -0.38250800    2.18819400
 C                  4.89248400    1.34104700    0.86498400
 C                  2.41209600    2.00087600   -0.29279500
 C                  3.59459300    2.62155900   -0.76460200
 C                  4.83868900    2.25229600   -0.14969500
 C                  3.49263900    3.57680300   -1.81748600
 C                  2.22582300    3.86584400   -2.32905200
 C                  1.11448600    3.18794100   -1.78416600
 H                  5.85329000    1.09032300    1.30058400
 H                  0.38139200   -0.80156700    2.49156100
 H                  5.75719200    2.71193300   -0.49818200
 H                  0.11055600    3.40692800   -2.13775700
 C                  4.73645700    4.25300300   -2.34211600
 H                  5.45596800    3.51833400   -2.72384700
 H                  4.51311500    4.94840600   -3.15208800
 H                  5.24349200    4.81777200   -1.54999000
 C                  1.98533800    4.87121000   -3.43163100
 H                  2.33050000    5.87361400   -3.15203600
 H                  2.50294300    4.59394200   -4.35784900
 H                  0.91799300    4.94287900   -3.65968500
 C                  5.03938000   -0.63246800    3.07954400
 H                  4.89283100   -1.28743900    3.93931400
 H                  5.67767700   -1.16377800    2.36194700
 H                  5.59405500    0.24786500    3.42497200
 C                  2.39713900   -1.79306800    3.97605800
 H                  2.96279400   -2.70720200    3.76070900
 H                  2.77268100   -1.39096100    4.92445600
 H                  1.35273800   -2.07861300    4.13186700
 N                  1.29389700    0.48768100    1.18781300
 N                  1.19153400    2.28184700   -0.81732600
 Fe                -0.48743900    1.17023400    0.01916900
 Br                -4.01253900    0.02251800    3.05448900
 C                 -2.02818700    4.75948100    1.30038300
 H                 -2.84721800    4.55012200    1.99877000
 H                 -2.38488100    5.44544100    0.52934700
 H                 -1.22070200    5.22133400    1.87666200
 C                 -1.55855000    3.45610300    0.68353300
 O                 -0.90056000    2.64666400    1.44660100
 O                 -1.81817500    3.16135500   -0.50562300
 Zn                -2.33938000    0.43439600    1.43353300
 H                 -1.20612400    0.89824200   -2.34326100
 H                 -0.67260600   -2.70817300   -3.20658800
 H                  0.85390800   -0.28776300   -1.72919600
 C                 -2.65678700   -0.48357400   -1.53613700
 C                 -3.76746500    0.32328700   -1.85218000
 C                 -2.91657100   -1.81748300   -1.18280400
 C                 -5.06263600   -0.17724000   -1.79231300
 H                 -3.60284700    1.36368800   -2.12167500
 C                 -4.22211200   -2.31027100   -1.11797900
 H                 -2.09172000   -2.48680200   -0.95475900
 C                 -5.33070300   -1.50705400   -1.41720000
 H                 -5.88442400    0.48936200   -2.03935100
 H                 -4.36190600   -3.34684200   -0.83071500
 C                 -6.78118900   -2.01629800   -1.35989800
 C                 -7.59577000   -1.15130800   -0.36804000
 H                 -7.16911300   -1.20358000    0.63972500
 H                 -7.61476600   -0.09790100   -0.66648900
 H                 -8.63423300   -1.50281900   -0.32094100
 C                 -7.41673700   -1.91544600   -2.76765100
 H                 -8.45672200   -2.26438000   -2.74436100
 H                 -7.41935600   -0.88500900   -3.13905800
 H                 -6.86774200   -2.52972900   -3.49095100
 C                 -6.86768800   -3.48327100   -0.89767800
 H                 -6.34143700   -4.15922700   -1.58180300
 H                 -6.45044000   -3.61779700    0.10676500
 H                 -7.91686200   -3.79880700   -0.86532200
 H                 -0.08605200   -1.49135500   -0.69377900

93    
6TS15   SCF Done:  E(UM06) =  -2212.80828915
 C                  3.45269900    0.66724500   -1.55187900
 C                  3.72718300    2.03755300   -1.56046900
 C                  2.81895800    2.91236500   -0.89777600
 C                  1.68863900    2.35898300   -0.24898000
 C                  2.29324500    0.22945200   -0.88196100
 C                  2.98672600    4.33902800   -0.85252200
 C                  0.74436000    3.22138100    0.41896800
 C                  0.92359300    4.62436100    0.43002200
 C                  2.08751600    5.15175400   -0.22468400
 C                 -0.05358700    5.42991000    1.08401500
 C                 -1.14869100    4.79611900    1.67820000
 C                 -1.22408100    3.39303100    1.60494600
 H                  3.84958700    4.78167000   -1.33747200
 H                  2.06146600   -0.83246400   -0.87218300
 H                  2.25388200    6.22337200   -0.22364300
 H                 -2.06105300    2.86070200    2.04957800
 C                  0.10768200    6.92879400    1.12234200
 H                  0.14334700    7.34996900    0.11053900
 H                 -0.71455600    7.41067200    1.65270000
 H                  1.04012300    7.21198900    1.62595700
 C                 -2.26238700    5.52922800    2.38831800
 H                 -1.89639200    6.09556000    3.25283500
 H                 -2.77405900    6.23372500    1.72273500
 H                 -3.01215500    4.81990600    2.75140700
 C                  4.94808000    2.59719200   -2.24846600
 H                  5.55073100    1.81456700   -2.71048200
 H                  4.66799500    3.30973200   -3.03379500
 H                  5.58854300    3.13469500   -1.53833000
 C                  4.33546000   -0.36290900   -2.21868500
 H                  4.40037700   -0.20061900   -3.30156100
 H                  5.35697700   -0.34375100   -1.82224400
 H                  3.94848600   -1.37266400   -2.05501300
 N                  1.43689900    1.02286400   -0.24839200
 N                 -0.32133200    2.63298200    1.00498600
 Fe                -0.44126500    0.46154100    0.84706700
 C                  7.71893400   -3.34998400   -1.11387200
 C                  6.35619900   -3.57793800   -1.27408900
 C                  5.49351500   -3.47604600   -0.17225000
 C                  6.00595400   -3.13687400    1.08590100
 C                  7.37925000   -2.91264300    1.23063400
 C                  8.24147000   -3.01750900    0.14134800
 H                  8.37843100   -3.43900900   -1.97312500
 H                  5.93515300   -3.84765200   -2.23792500
 H                  5.35577700   -3.04415600    1.94807100
 H                  7.76901500   -2.65414700    2.21178300
 H                  9.30659800   -2.84609100    0.26528500
 O                  4.17206200   -3.72048000   -0.42995000
 C                  3.26531100   -3.76487700    0.66876200
 H                  3.18441700   -2.76906700    1.12867800
 H                  3.63754300   -4.45673800    1.43725100
 C                  1.91256300   -4.23626300    0.14876800
 H                  1.61433300   -3.61053900   -0.70579300
 C                  0.85550400   -4.20073900    1.20856300
 H                 -0.13748700   -4.55801800    0.95552200
 H                  2.03252000   -5.25186600   -0.26300700
 C                 -3.91043200   -3.17510300   -1.19052900
 C                 -2.59959300   -2.70792500   -1.12749700
 C                 -2.03792800   -2.27438700    0.08195500
 C                 -2.85742400   -2.29065900    1.22683200
 C                 -4.16558000   -2.75018600    1.15255100
 C                 -4.72440500   -3.21966900   -0.05085000
 H                 -4.28939200   -3.50566600   -2.15035000
 H                 -1.99767200   -2.68171300   -2.03315700
 H                 -2.48404700   -1.89797400    2.16774800
 H                 -4.76814800   -2.73525000    2.05669700
 C                 -6.16329900   -3.75594900   -0.07321800
 C                 -6.27311200   -4.94335200    0.91377400
 H                 -6.03839200   -4.64223200    1.94028400
 H                 -7.29075600   -5.35243100    0.90987800
 H                 -5.58124200   -5.74711600    0.63587800
 C                 -7.14248600   -2.63722100    0.35435600
 H                 -7.08608900   -1.78523800   -0.33241000
 H                 -8.17360100   -3.01190000    0.35149900
 H                 -6.92408000   -2.26795900    1.36219400
 C                 -6.57408000   -4.25199400   -1.47197400
 H                 -6.54530000   -3.44575800   -2.21348800
 H                 -5.92395700   -5.06236600   -1.82197000
 H                 -7.59882800   -4.63864200   -1.44248800
 C                 -0.63360300   -1.84692600    0.10398800
 H                 -0.16678600   -1.75457100   -0.87476200
 C                  0.19420800   -1.94677100    1.20720300
 C                 -0.49428200    0.48198600    4.89957500
 H                 -1.02548300    1.39497300    5.19106900
 H                  0.48533400    0.46086700    5.38078800
 H                 -1.09824700   -0.36536400    5.24080000
 C                 -0.34887000    0.43827100    3.39285900
 O                 -1.42117500    0.36942700    2.67870200
 O                  0.78184900    0.46709400    2.84867500
 Zn                -2.02546700    0.95798500   -1.17939700
 Br                -3.27190500    1.88586200   -3.08708700
 H                  1.14702600   -4.33209800    2.24915500
 H                 -0.21300900   -2.06399300    2.20403900
 H                  1.23654900   -1.65380200    1.16638900

93    
4IN21   SCF Done:  E(UM06) =  -2212.88169992
 C                 -9.75769500   -1.54061500   -0.53962100
 C                 -8.49338900   -1.46707700    0.03408900
 C                 -7.42297800   -0.91498300   -0.68759300
 C                 -7.63533100   -0.43911400   -1.98793300
 C                 -8.91370200   -0.52000600   -2.55088100
 C                 -9.97839700   -1.06728800   -1.83839800
 H                -10.57765100   -1.96932700    0.03093200
 H                 -8.30505400   -1.82759400    1.04074600
 H                 -6.82393100   -0.00746800   -2.56266000
 H                 -9.06888100   -0.14676900   -3.56013500
 H                -10.96715200   -1.12477800   -2.28427200
 O                 -6.22355600   -0.88855600   -0.03723900
 C                 -5.08771700   -0.34734300   -0.70850500
 H                 -5.28159800    0.69724700   -0.99328800
 H                 -4.89294600   -0.91576300   -1.63068700
 C                 -3.89846200   -0.43388100    0.23917300
 H                 -4.12678200    0.14437200    1.14374900
 C                 -2.59997400    0.07361900   -0.40141300
 H                 -2.37564600   -0.52318400   -1.29866300
 H                 -3.78016400   -1.47870500    0.55586400
 C                  0.59059300    3.55270400   -2.22230400
 C                  0.48332800    2.22399000   -1.80470100
 C                  0.01268900    1.88036000   -0.52681700
 C                 -0.36238000    2.95214900    0.30855800
 C                 -0.26118900    4.27265900   -0.11145200
 C                  0.22432000    4.61525400   -1.38750000
 H                  0.95983300    3.74762800   -3.22393000
 H                  0.76142300    1.43066000   -2.49607600
 H                 -0.73677600    2.75283100    1.31032300
 H                 -0.56191900    5.05558100    0.57979800
 C                  0.33128500    6.09239400   -1.80282600
 C                 -1.06864100    6.74964500   -1.74427500
 H                 -1.50102400    6.69698200   -0.73964900
 H                 -1.00735000    7.80846900   -2.02561100
 H                 -1.76292000    6.25432500   -2.43303200
 C                  1.28407500    6.83204900   -0.83313200
 H                  2.28754800    6.39218200   -0.86030500
 H                  1.36650200    7.89065800   -1.11028000
 H                  0.92878500    6.78437200    0.20142700
 C                  0.87888500    6.26076700   -3.23297500
 H                  1.88700000    5.84243900   -3.33497700
 H                  0.23211800    5.78118100   -3.97697500
 H                  0.93674500    7.32629400   -3.48329600
 C                 -0.07394700    0.45024500   -0.09601200
 C                 -1.39467500    0.01125600    0.55746100
 H                 -1.29174500   -1.01890200    0.92460300
 C                  0.65251600   -4.50437800    1.53458400
 C                  1.08257400   -5.16996700    0.38620800
 C                  1.72628400   -4.41031100   -0.63510000
 C                  1.88780700   -3.01655700   -0.44283900
 C                  0.86757200   -3.11004700    1.61388800
 C                  2.23010400   -4.98829100   -1.84917700
 C                  2.55533800   -2.21569700   -1.44640500
 C                  3.05635900   -2.82039600   -2.62438000
 C                  2.86295100   -4.23320900   -2.79348600
 C                  3.73322100   -2.00242100   -3.57705800
 C                  3.88474700   -0.64412600   -3.29596400
 C                  3.34297100   -0.14625800   -2.09004100
 H                  2.11151800   -6.05324400   -2.01635500
 H                  0.54403100   -2.56447400    2.49777600
 H                  3.23481800   -4.71306400   -3.69216300
 H                  3.45154900    0.90206600   -1.82692700
 C                  4.27307900   -2.61789200   -4.84548300
 H                  3.47573900   -3.10692200   -5.41795700
 H                  4.73845100   -1.87541000   -5.49469000
 H                  5.02615200   -3.38397000   -4.62281300
 C                  4.59860400    0.31977900   -4.21538200
 H                  5.64184400    0.02656900   -4.38174000
 H                  4.11537400    0.38073000   -5.19789300
 H                  4.60360400    1.32606100   -3.78714600
 C                  0.89064500   -6.65677500    0.20911700
 H                  0.36206500   -7.10380000    1.05178800
 H                  0.31483900   -6.87593000   -0.69813400
 H                  1.85485300   -7.17085500    0.11140500
 C                 -0.02846000   -5.19725400    2.69191900
 H                 -0.96757300   -5.67380800    2.38658400
 H                  0.60664800   -5.97566300    3.13070200
 H                 -0.26549800   -4.48130300    3.48407400
 N                  1.45057300   -2.38550400    0.67341700
 N                  2.69378900   -0.88856900   -1.20430100
 Fe                 1.80859900   -0.11490300    0.68286900
 Br                -0.04448800    1.44629100    4.83259500
 C                  5.46890600    1.08352600    1.94310400
 H                  5.93015500    1.87548800    1.34952500
 H                  6.11410200    0.20032800    1.96991700
 H                  5.35419900    1.43619500    2.97508200
 C                  4.10499800    0.72401700    1.39162600
 O                  3.55139400   -0.36202600    1.80211700
 O                  3.50819600    1.47612800    0.57816000
 Zn                 0.87576400    0.71319700    2.76855200
 H                 -1.62081700    0.62279600    1.44104300
 H                 -2.73154500    1.10820400   -0.74542000
 H                  0.08738200   -0.19037200   -0.97879900

93    
6IN21   SCF Done:  E(UM06) =  -2212.88022952
 C                 10.75601300    0.62447900   -0.39739200
 C                  9.47275600    0.28675600   -0.81224900
 C                  8.37502200    0.51925500    0.03189400
 C                  8.57998600    1.09205800    1.29387400
 C                  9.87756700    1.42629000    1.69650900
 C                 10.96921200    1.19797800    0.86173900
 H                 11.59675500    0.43861000   -1.06096600
 H                  9.28956200   -0.15929500   -1.78500400
 H                  7.74739100    1.27878800    1.96231900
 H                 10.02618500    1.86998600    2.67786900
 H                 11.97276100    1.46060900    1.18378900
 O                  7.15864000    0.15565200   -0.46747900
 C                  5.99575300    0.36185700    0.33239400
 H                  5.89666400    1.42947200    0.58003300
 H                  6.08704300   -0.19460600    1.27700000
 C                  4.78861200   -0.12045300   -0.46116400
 H                  4.75820500    0.42129200   -1.41570400
 C                  3.47091600    0.07781300    0.29981300
 H                  3.51494900   -0.45489600    1.26096800
 H                  4.92908100   -1.18123600   -0.70562300
 C                  2.24506900   -0.42135500   -0.49179200
 C                  0.92304800   -0.25291900    0.25541100
 C                 -3.30346300   -2.70570900    2.35383900
 C                 -4.49474700   -1.97903200    2.35967400
 C                 -4.61844200   -0.87930900    1.46049300
 C                 -3.53490800   -0.57806900    0.60188400
 C                 -2.28820900   -2.31421400    1.45505700
 C                 -5.79110800   -0.05401900    1.37859700
 C                 -3.61971900    0.53398800   -0.31173000
 C                 -4.78482500    1.33397100   -0.36468700
 C                 -5.87078200    0.99743300    0.51194900
 C                 -4.81953600    2.42527800   -1.28158200
 C                 -3.70063400    2.64893100   -2.08539800
 C                 -2.59339100    1.78332400   -1.94707300
 H                 -6.63536400   -0.27329200    2.02286500
 H                 -1.36028100   -2.87847100    1.43149100
 H                 -6.77688700    1.59282200    0.48413600
 H                 -1.70963100    1.92032400   -2.56325800
 C                 -6.04778200    3.29871200   -1.36318000
 H                 -6.27871600    3.74846100   -0.38998400
 H                 -5.92586700    4.11023700   -2.08150400
 H                 -6.92682500    2.71597200   -1.66534500
 C                 -3.61569900    3.76998900   -3.09525000
 H                 -4.41099800    3.70416400   -3.84689300
 H                 -3.69488400    4.75376200   -2.61755400
 H                 -2.65888700    3.73835400   -3.62428800
 C                 -5.63508100   -2.32901800    3.28333400
 H                 -5.39196100   -3.17395500    3.92824300
 H                 -5.89580100   -1.48118400    3.92844000
 H                 -6.53609100   -2.59116000    2.71508800
 C                 -3.04365600   -3.89586100    3.24806400
 H                 -3.04972700   -3.61557900    4.30850700
 H                 -3.80025500   -4.67660000    3.10983900
 H                 -2.07097600   -4.34180700    3.02268700
 N                 -2.38521000   -1.30062000    0.60277700
 N                 -2.54507600    0.76705800   -1.09964000
 Fe                -0.84085700   -0.68668000   -0.94364000
 Br                 0.29582800   -5.27245800    0.48010500
 C                 -0.87395600   -1.03769000   -4.97704200
 H                  0.03183300   -1.61272100   -5.20458600
 H                 -0.74492200   -0.04092300   -5.40944400
 H                 -1.73347300   -1.54081700   -5.42401400
 C                 -1.02754800   -0.94869100   -3.47554100
 O                 -1.86843200   -1.64308100   -2.85783500
 O                 -0.23379900   -0.15539800   -2.82961300
 Zn                 0.04506500   -3.21724800   -0.87167200
 H                  0.87172900   -0.90017600    1.13683400
 H                  3.34056400    1.14139200    0.54215600
 H                  2.38665100   -1.48546200   -0.72261200
 C                  0.45830200    1.11054800    0.57327500
 C                 -0.30219300    1.37187900    1.73851100
 C                  0.71060800    2.22778500   -0.26489900
 C                 -0.77543600    2.64531600    2.04296300
 H                 -0.50405100    0.55305800    2.42624300
 C                  0.23799800    3.49520300    0.05144400
 H                  1.28788600    2.09216600   -1.17476000
 C                 -0.52116800    3.74782000    1.21075000
 H                 -1.34074100    2.77492500    2.96005500
 H                  0.47572300    4.31350500   -0.62410700
 C                 -1.01326100    5.17101800    1.52211400
 C                 -1.90742300    5.67593600    0.36396900
 H                 -2.26532500    6.69272100    0.56909600
 H                 -1.36473800    5.69957000   -0.58713300
 H                 -2.78081700    5.02501500    0.23648900
 C                 -1.83592200    5.23528200    2.82311700
 H                 -1.24769300    4.92115300    3.69267600
 H                 -2.16503100    6.26519000    3.00259100
 H                 -2.73168800    4.60517800    2.77139500
 C                  0.20239400    6.11706500    1.67552000
 H                  0.84752800    5.79293800    2.50003200
 H                  0.81270900    6.14583700    0.76675900
 H                 -0.13096400    7.14102500    1.88665000
 H                  2.21026300    0.08261900   -1.46612500
 
50    
3a   SCF Done:  E(RM06) =  -891.874621326
 C                  8.19736000    1.50105800   -0.00050200
 C                  6.81255500    1.61999300    0.03384100
 C                  6.00661400    0.47080700    0.01523600
 C                  6.60328600   -0.79519100   -0.03721400
 C                  7.99829500   -0.89795900   -0.07132400
 C                  8.80205200    0.23967600   -0.05362000
 H                  8.80987400    2.39893500    0.01392100
 H                  6.32705700    2.59024200    0.07462600
 H                  6.00015600   -1.69581400   -0.05141800
 H                  8.45246800   -1.88481200   -0.11214300
 H                  9.88405600    0.14922700   -0.08055800
 O                  4.65981000    0.69393500    0.05110900
 C                  3.77552300   -0.42291100    0.02036500
 H                  3.96581500   -1.07784300    0.88398000
 H                  3.94760100   -1.01362100   -0.89196400
 C                  2.35028300    0.11389000    0.05363300
 H                  2.22470500    0.71955400    0.96031200
 C                  1.29761200   -1.00155400    0.01456100
 H                  1.44579400   -1.67867500    0.86891800
 H                  1.44263500   -1.61306400   -0.88838700
 H                  2.21285500    0.79192800   -0.79854000
 C                 -4.58326400   -0.24453100    1.21311600
 C                 -3.29505000   -0.78532200    1.20523600
 C                 -2.61984900   -1.04137800    0.00808900
 C                 -3.28915200   -0.74092200   -1.18616400
 C                 -4.57346800   -0.20254700   -1.17797400
 C                 -5.25532700    0.06268200    0.02234900
 H                 -5.06117800   -0.06836300    2.17073900
 H                 -2.81030500   -1.01388700    2.15267500
 H                 -2.79810000   -0.93472200   -2.13804600
 H                 -5.05222000    0.01065200   -2.13012000
 C                 -6.67487400    0.65818800   -0.01163300
 C                 -6.64584800    2.01802900   -0.74961400
 H                 -6.28810100    1.91551300   -1.77952300
 H                 -7.65192300    2.45387400   -0.78802300
 H                 -5.98674400    2.72784600   -0.23670400
 C                 -7.62301500   -0.30923100   -0.75975600
 H                 -7.67660100   -1.27777500   -0.24939900
 H                 -8.63679400    0.10776400   -0.80597600
 H                 -7.29066500   -0.49180800   -1.78715100
 C                 -7.24573200    0.89268600    1.39986100
 H                 -7.32583100   -0.04105200    1.96821600
 H                 -6.63100500    1.59294200    1.97700600
 H                 -8.25206900    1.32032700    1.32490200
 C                 -1.20511000   -1.57952500    0.00034900
 H                 -1.05609400   -2.24348700    0.86264500
 C                 -0.13955200   -0.46516400    0.03629500
 H                 -0.29152400    0.14701900    0.93589300
 H                 -0.29448400    0.20693700   -0.81902000
 H                 -1.04789800   -2.19396800   -0.89650200

50   
4a   SCF Done:  E(RM06) =  -891.875567435 
 C                 -4.03810400    0.32168500    1.25016100
 C                 -2.78322200    0.93802600    1.26413000
 C                 -1.98459100    0.99785600    0.11927300
 C                 -2.49421900    0.41105400   -1.04923400
 C                 -3.74285600   -0.20407000   -1.06240500
 C                 -4.55096700   -0.26553400    0.08705400
 H                 -4.61417100    0.30821100    2.16910800
 H                 -2.42276700    1.38265400    2.18982100
 H                 -1.90994100    0.43377300   -1.96632600
 H                 -4.09215500   -0.64454300   -1.99257700
 C                 -5.92578200   -0.95576800    0.02862900
 C                 -6.81261800   -0.25416200   -1.02758900
 H                 -6.36444300   -0.29110400   -2.02599900
 H                 -7.79485500   -0.73946500   -1.08498200
 H                 -6.96863100    0.79974900   -0.77018300
 C                 -5.73979600   -2.44075900   -0.36500900
 H                 -5.12043700   -2.96627000    0.37096100
 H                 -6.71146300   -2.94759200   -0.41637200
 H                 -5.25674700   -2.54468600   -1.34231900
 C                 -6.66307000   -0.90607100    1.38046600
 H                 -6.10189800   -1.41746200    2.17091200
 H                 -6.84955700    0.12414200    1.70484200
 H                 -7.63468200   -1.40523700    1.29012500
 C                 -0.61752100    1.66836300    0.14872300
 C                 -0.55112000    2.85788100   -0.82916400
 H                 -0.47532600    2.06689300    1.16354500
 C                  7.79418900   -0.13343100    0.20411900
 C                  6.59984300    0.57693000    0.24966000
 C                  5.37676600   -0.09104700    0.08130300
 C                  5.36500600   -1.47500400   -0.13327000
 C                  6.57545100   -2.17552600   -0.17608100
 C                  7.79157300   -1.51693200   -0.00916600
 H                  8.73440100    0.39586500    0.33606300
 H                  6.58358700    1.64995000    0.41436700
 H                  4.43201300   -2.01064000   -0.26599800
 H                  6.55631800   -3.24962400   -0.34263800
 H                  8.72586100   -2.06968000   -0.04407400
 O                  4.26139100    0.69469500    0.14406300
 C                  2.98296200    0.08786500   -0.02276500
 H                  2.83121900   -0.68707200    0.74335800
 H                  2.92357300   -0.39915000   -1.00780000
 C                  1.92917200    1.18147700    0.10079800
 H                  2.02197800    1.64700100    1.09099900
 C                  0.50842700    0.63415900   -0.09581800
 H                  0.34923400   -0.21100200    0.58791700
 H                  2.15483200    1.95968900   -0.63719900
 H                  0.40931200    0.22591300   -1.11189200
 H                 -0.62955600    2.52290000   -1.87063600
 H                  0.38908300    3.41007200   -0.72592400
 H                 -1.37305900    3.55722100   -0.64248600

44   
1TS4   SCF Done:  E(RM06) =  -1321.51790651
 C                  0.78905500    3.33739300    0.69707400
 C                 -0.54643700    3.69748100    0.48694800
 C                 -1.48514200    2.65873600    0.22643100
 C                 -1.01732700    1.33022500    0.19867900
 C                  1.15176100    1.97446700    0.63580900
 C                 -2.88883800    2.86012700   -0.01485600
 C                 -1.90473600    0.24236100   -0.04931900
 C                 -3.27621400    0.45449300   -0.29315300
 C                 -3.73747200    1.81660100   -0.26396400
 C                 -4.09914900   -0.67920300   -0.54658700
 C                 -3.49918900   -1.94426200   -0.53366400
 C                 -2.11727300   -2.04589300   -0.27344900
 H                 -3.28418200    3.87026100   -0.00136700
 H                  2.18783100    1.67258400    0.75985400
 H                 -4.78742900    2.02063600   -0.44457800
 H                 -1.62121900   -3.01076700   -0.25140900
 C                 -5.57230200   -0.49268900   -0.81507200
 H                 -5.73615600    0.14198200   -1.69480300
 H                 -6.08106800   -1.44089600   -0.99274600
 H                 -6.06913300   -0.00264300    0.03157600
 C                 -4.26969300   -3.22032600   -0.78746500
 H                 -5.07501900   -3.36237100   -0.05712400
 H                 -4.72652100   -3.22726600   -1.78416700
 H                 -3.60905600   -4.08953300   -0.72339700
 C                 -1.00691200    5.13392000    0.52778700
 H                 -1.44733100    5.43533400   -0.43084300
 H                 -1.77640500    5.28080600    1.29592300
 H                 -0.18798900    5.82053200    0.74503000
 C                  1.87936100    4.34620000    0.97810500
 H                  1.97889500    5.07221000    0.16267700
 H                  1.68430500    4.91009800    1.89817300
 H                  2.84527800    3.84713000    1.09279600
 N                  0.28803000    0.99127700    0.38917700
 N                 -1.33317800   -0.99426000   -0.04462700
 Fe                 0.55009800   -0.96625500    0.34372200
 Br                 4.02379800   -0.14983700   -0.66834600
 O                  0.74142300   -2.93931300    0.75710100
 C                  0.71458300   -2.63878400    1.99525300
 O                  0.52249700   -1.41101400    2.29841600
 C                  0.94488300   -3.67632300    3.06028900
 H                  0.57655800   -4.65004800    2.72810700
 H                  2.02336000   -3.76447100    3.23829700
 H                  0.46488900   -3.37887200    3.99538800
 Zn                 1.81186100   -0.82938100   -1.77803800

44    
1IN6   SCF Done:  E(RM06) =  -1321.54336166
 C                  0.45681700    3.64747300   -0.44527400
 C                  1.83351600    3.41394600   -0.39456100
 C                  2.27779100    2.06553200   -0.28319100
 C                  1.30710300    1.04457500   -0.23985900
 C                 -0.42510900    2.54621800   -0.38380500
 C                  3.65610100    1.66345400   -0.20216200
 C                  1.69057300   -0.32619200   -0.12054600
 C                  3.04442100   -0.70347600   -0.02359700
 C                  4.01992900    0.35124600   -0.07628000
 C                  3.34876800   -2.08675600    0.12904600
 C                  2.28527100   -2.99276400    0.17992500
 C                  0.96468600   -2.50624800    0.06362400
 H                  4.42868900    2.42426500   -0.23466300
 H                 -1.49862400    2.70777300   -0.40865400
 H                  5.07292300    0.09931000   -0.00874400
 H                  0.11440600   -3.17924000    0.09818700
 C                  4.78641900   -2.53040400    0.24463400
 H                  5.25557800   -2.11391100    1.14510100
 H                  4.87804800   -3.61599300    0.29731400
 H                  5.37710700   -2.18817700   -0.61369200
 C                  2.48052500   -4.48107900    0.36017600
 H                  3.07172400   -4.91718800   -0.45397100
 H                  2.99604500   -4.71121100    1.29992200
 H                  1.51602000   -4.99609200    0.38094400
 C                  2.84122100    4.53593500   -0.44577100
 H                  2.36459200    5.51230400   -0.54152400
 H                  3.45643300    4.55448400    0.46242400
 H                  3.52475800    4.41491800   -1.29525500
 C                 -0.13957600    5.03216800   -0.55645400
 H                  0.14240900    5.66544900    0.29288300
 H                  0.18628300    5.54350100   -1.46998000
 H                 -1.23184900    4.98148400   -0.57927600
 N                 -0.03184400    1.28170300   -0.28828200
 N                  0.66933000   -1.22072000   -0.08815000
 Fe                -1.08305500   -0.40029900   -0.20046900
 Br                -1.37891200   -0.24169100    2.27164200
 C                 -2.51935400   -2.69498200   -2.98405300
 H                 -1.97869000   -2.54454000   -3.92145300
 H                 -3.56529700   -2.40279500   -3.13918800
 H                 -2.50378800   -3.74876300   -2.69476000
 C                 -1.93276300   -1.84002300   -1.89077800
 O                 -1.33564800   -0.74425000   -2.16463300
 O                 -2.05217900   -2.15894900   -0.66436600
 Zn                -3.74677500    0.51161200    0.15899000

44    
1IN7   SCF Done:  E(RM06) =  -1321.52486357 
 C                  0.06793000    3.45701300    0.51600500
 C                 -1.30582600    3.66139600    0.36554300
 C                 -2.12470100    2.52377500    0.11080300
 C                 -1.50877300    1.25714100    0.02968200
 C                  0.58089700    2.14820800    0.38650400
 C                 -3.55021700    2.57688600   -0.06904200
 C                 -2.29086000    0.07909900   -0.19130600
 C                 -3.68753500    0.15100800   -0.37255400
 C                 -4.29193600    1.45300500   -0.30417800
 C                 -4.40175500   -1.06053200   -0.60510800
 C                 -3.67873200   -2.25676500   -0.63660800
 C                 -2.28256700   -2.21304000   -0.43005700
 H                 -4.05066900    3.53797200   -0.01892600
 H                  1.64787500    1.97280200    0.47076400
 H                 -5.36435300    1.54578800   -0.43807500
 H                 -1.68971100   -3.12295500   -0.43185200
 C                 -5.89655900   -1.02236200   -0.80649500
 H                 -6.16408800   -0.38904600   -1.66125500
 H                 -6.31202800   -2.01428800   -0.98747600
 H                 -6.40252400   -0.60561500    0.07327100
 C                 -4.32304100   -3.60351400   -0.87451800
 H                 -5.07323500   -3.83769000   -0.11001400
 H                 -4.82350300   -3.64881800   -1.84899300
 H                 -3.57238000   -4.39861900   -0.85375200
 C                 -1.92841900    5.03182700    0.46495600
 H                 -1.18934900    5.80145500    0.68989300
 H                 -2.42320700    5.31022700   -0.47394200
 H                 -2.69115000    5.06255800    1.25257100
 C                  1.04358200    4.57746400    0.79496200
 H                  1.03166300    5.33319200    0.00082900
 H                  0.81495500    5.08830000    1.73778800
 H                  2.06441500    4.19256600    0.86729300
 N                 -0.16201600    1.06931200    0.14933000
 N                 -1.60151900   -1.09248100   -0.21415700
 Fe                 0.38275500   -0.85119400    0.02198000
 Br                 5.15276600    0.03938900   -0.75991700
 C                  0.85084700   -3.73164500    2.53427700
 H                  0.34331200   -3.52207200    3.47878600
 H                  1.92977400   -3.78142200    2.72638400
 H                  0.53517100   -4.69796000    2.13295100
 C                  0.58841900   -2.63698300    1.53614400
 O                  0.34137200   -1.44287800    1.91274200
 O                  0.66227300   -2.84609600    0.28035800
 Zn                 2.80805400   -0.49839500   -0.41218900

93    
4TS16   SCF Done:  E(UM06) =  -2212.80012218 
 C                 -6.09499500    3.03206100    3.32024700
 C                 -4.88473000    2.50024400    3.75122800
 C                 -4.50461700    1.20473900    3.36323100
 C                 -5.35399200    0.45020800    2.54218900
 C                 -6.56938700    0.99968100    2.11768500
 C                 -6.94767700    2.28643000    2.49716200
 H                 -6.37672400    4.03528500    3.63014500
 H                 -4.21271000    3.06460300    4.39062700
 H                 -5.08870100   -0.55633800    2.23984200
 H                 -7.22463700    0.40194100    1.48890000
 H                 -7.89514700    2.70193100    2.16611700
 O                 -3.29997000    0.77531000    3.83452900
 C                 -2.81480100   -0.50051600    3.41534500
 H                 -2.78894100   -0.54344000    2.31823300
 H                 -3.48975800   -1.29440200    3.76699900
 C                 -1.41640300   -0.68646800    3.99327600
 H                 -0.78995900    0.16166200    3.68191200
 C                 -0.78091500   -1.97494000    3.57280500
 H                  0.23645600   -2.16292500    3.90240700
 H                 -1.48799600   -0.61438800    5.09303000
 C                  3.89007100    1.17727100    2.27360400
 C                  2.56581500    1.01509600    1.86720200
 C                  2.01286700   -0.25463300    1.61568000
 C                  2.87272100   -1.35847500    1.79710200
 C                  4.19339800   -1.18949100    2.19953700
 C                  4.74480800    0.07961700    2.45241400
 H                  4.24751100    2.18449400    2.46159500
 H                  1.93556300    1.89554200    1.75319300
 H                  2.50539500   -2.36481500    1.61851800
 H                  4.80786900   -2.07770800    2.32544900
 C                  6.20888200    0.21205700    2.90624900
 C                  6.41643600   -0.56772800    4.22697800
 H                  6.18460000   -1.63175700    4.11241100
 H                  7.45864600   -0.48745200    4.56095100
 H                  5.77305800   -0.17028300    5.02024700
 C                  7.14300500   -0.37191600    1.81919700
 H                  7.02772400    0.17078100    0.87322000
 H                  8.19268500   -0.29391600    2.12961400
 H                  6.92982900   -1.42845200    1.62562600
 C                  6.61665100    1.67783700    3.14974900
 H                  6.52656800    2.28297000    2.23995500
 H                  6.00748000    2.14524200    3.93177900
 H                  7.66275900    1.72260700    3.47401100
 C                  0.60978100   -0.37756900    1.18432200
 H                  0.03637500    0.54727400    1.26805500
 C                 -0.13422300   -1.58066800    1.22347600
 H                 -1.40504800   -2.85872200    3.45271900
 H                  0.33514900   -2.55219200    1.32245000
 H                 -1.20875300   -1.57567100    1.09999900
 C                 -3.29246600    1.49597600   -1.65363700
 C                 -2.80151900    2.75135500   -2.01529200
 C                 -1.38988100    2.91272300   -2.13637900
 C                 -0.55178700    1.80587400   -1.86023600
 C                 -2.36583100    0.45826400   -1.41472600
 C                 -0.76824500    4.14608500   -2.53107200
 C                  0.88272600    1.94065600   -1.96030900
 C                  1.46500500    3.16541400   -2.36218600
 C                  0.58682200    4.26556500   -2.64424300
 C                  2.88599700    3.24367300   -2.46193700
 C                  3.63619500    2.10708600   -2.15541400
 C                  2.94948000    0.94069500   -1.75288600
 H                 -1.39451400    5.00344000   -2.75170400
 H                 -2.72878000   -0.53162300   -1.15253700
 H                  1.01037500    5.21515000   -2.95268100
 H                  3.50023800    0.04029100   -1.49585800
 C                  3.53723300    4.53707000   -2.88773700
 H                  3.29149300    5.35034000   -2.19371700
 H                  4.62394900    4.45423700   -2.92766300
 H                  3.19082300    4.84688800   -3.88139500
 C                  5.14538000    2.06701200   -2.22085800
 H                  5.51630000    2.27489000   -3.23166600
 H                  5.60165500    2.80151400   -1.54675100
 H                  5.51596500    1.08020900   -1.92914800
 C                 -3.71981300    3.91922100   -2.28003100
 H                 -4.76233600    3.66990300   -2.08021000
 H                 -3.45798000    4.77745100   -1.64992400
 H                 -3.64933800    4.25092200   -3.32380400
 C                 -4.76366100    1.18598100   -1.50431800
 H                 -5.20415200    1.71285400   -0.64910600
 H                 -5.33138700    1.46636700   -2.39856000
 H                 -4.91381800    0.11501900   -1.34136200
 N                 -1.04606300    0.58919500   -1.50017900
 N                  1.63123000    0.85155600   -1.65278100
 Fe                 0.50381000   -0.82790600   -0.92615900
 Br                -3.17807400   -3.66699900   -1.40906200
 C                  2.98485000   -4.20915200   -2.26491600
 H                  3.05043600   -5.10707500   -1.64268500
 H                  3.88671600   -3.60579500   -2.14948900
 H                  2.89618900   -4.54348600   -3.30443000
 C                  1.74412200   -3.42088700   -1.88973300
 O                  0.64241500   -4.05394400   -1.89050000
 O                  1.88041500   -2.18832100   -1.61315600
 Zn                -0.93034800   -2.83217100   -1.47603000

93    
6TS16   SCF Done:  E(UM06) =  -2212.80364443
 C                  6.01159600   -3.63954700    2.85866400
 C                  4.80811500   -3.15669100    3.36064600
 C                  4.45759700   -1.80926900    3.17725100
 C                  5.32820800   -0.95296900    2.48983600
 C                  6.53628700   -1.45434100    1.99121100
 C                  6.88551800   -2.79222500    2.16680100
 H                  6.27113800   -4.68435000    3.00950000
 H                  4.11951900   -3.80013600    3.89980700
 H                  5.08568600    0.09395100    2.34795000
 H                  7.20854500   -0.77943800    1.46737300
 H                  7.82743200   -3.17022600    1.77983000
 O                  3.25539200   -1.43388200    3.70243300
 C                  2.79048300   -0.10640100    3.46642000
 H                  2.78262700    0.09517200    2.38651800
 H                  3.46604800    0.62186300    3.93825800
 C                  1.38463400    0.00737700    4.04678300
 H                  0.76088000   -0.79333000    3.62517200
 C                  0.75129800    1.33986200    3.79005400
 H                 -0.26038100    1.48670100    4.15766700
 H                  1.44025700   -0.19871700    5.12959200
 C                 -3.91969200   -1.51030000    2.05076600
 C                 -2.58801500   -1.30849500    1.68948700
 C                 -2.01362600   -0.02366000    1.65163800
 C                 -2.86109700    1.05259300    1.99105600
 C                 -4.18901000    0.84370700    2.34696400
 C                 -4.76065100   -0.44083900    2.39261000
 H                 -4.29506500   -2.52823700    2.07247000
 H                 -1.96901800   -2.16990900    1.44465700
 H                 -2.47969700    2.06925100    1.97528900
 H                 -4.79270300    1.71128900    2.60157500
 C                 -6.23126200   -0.62023000    2.80798800
 C                 -6.43876900   -0.05803400    4.23504400
 H                 -6.18702500    1.00607400    4.29389000
 H                 -7.48558800   -0.17065900    4.54385000
 H                 -5.81106900   -0.58957600    4.95936700
 C                 -7.14605200    0.14536800    1.82205000
 H                 -7.03780800   -0.24658800    0.80359000
 H                 -8.19859300    0.04321400    2.11477000
 H                 -6.90979300    1.21425200    1.79473900
 C                 -6.66204700   -2.09927600    2.81103100
 H                 -6.56855700   -2.55383700    1.81769600
 H                 -6.06990500   -2.69412600    3.51581500
 H                 -7.71279200   -2.17898500    3.11256200
 C                 -0.60014200    0.14025800    1.27815700
 H                 -0.04150200   -0.79212500    1.19988700
 C                  0.15612700    1.30971600    1.52171400
 H                  1.37914600    2.22943600    3.79957000
 H                 -0.30333000    2.27325900    1.71076600
 H                  1.22133600    1.32730100    1.33436800
 C                  3.29390000   -1.36246300   -1.81957900
 C                  2.77974800   -2.52720200   -2.39519000
 C                  1.36656800   -2.63946300   -2.54529900
 C                  0.55039500   -1.58108100   -2.07895500
 C                  2.38463000   -0.36853300   -1.39993600
 C                  0.71633700   -3.77250800   -3.14158900
 C                 -0.88297700   -1.64590500   -2.21704600
 C                 -1.49481300   -2.77437600   -2.81124200
 C                 -0.64196900   -3.83737700   -3.26592200
 C                 -2.91516600   -2.79537400   -2.93014000
 C                 -3.63523500   -1.69575500   -2.45673100
 C                 -2.92092500   -0.61873400   -1.89009400
 H                  1.32055900   -4.59751700   -3.50327100
 H                  2.75415600    0.56187100   -0.97458200
 H                 -1.08896500   -4.71321200   -3.72351800
 H                 -3.44778700    0.25611000   -1.52012500
 C                 -3.59777800   -3.98721300   -3.55581200
 H                 -3.36773100   -4.90840800   -3.00639100
 H                 -4.68236900   -3.87512100   -3.57385500
 H                 -3.26208200   -4.13729400   -4.58942000
 C                 -5.14247200   -1.60452600   -2.52176300
 H                 -5.51007600   -1.64197600   -3.55425400
 H                 -5.62292400   -2.42336600   -1.97328600
 H                 -5.49016100   -0.66614400   -2.08066200
 C                  3.67806400   -3.64738700   -2.85865900
 H                  4.72407800   -3.45487700   -2.61844200
 H                  3.39889600   -4.59643300   -2.38588300
 H                  3.60472900   -3.79241800   -3.94392800
 C                  4.77045900   -1.10849900   -1.62470700
 H                  5.20623600   -1.78532700   -0.87971300
 H                  5.33064000   -1.23293500   -2.55815200
 H                  4.93902600   -0.08593400   -1.27540700
 N                  1.06554300   -0.46724500   -1.50190800
 N                 -1.59928900   -0.58282600   -1.77023100
 Fe                -0.47535500    1.01346200   -0.75601400
 Br                 3.19195000    4.20968700   -0.92423000
 C                 -2.98185300    4.48758400   -1.60027100
 H                 -3.03275300    5.30780700   -0.87711900
 H                 -3.89399700    3.88986000   -1.55298900
 H                 -2.88841100    4.94104400   -2.59317400
 C                 -1.74653700    3.64735600   -1.32167700
 O                 -0.64046300    4.24429100   -1.27237800
 O                 -1.92505200    2.38482400   -1.16225300
 Zn                 1.09160300    3.00071400   -1.06515800

44    
3TS17   SCF Done:  E(UM06) =  -1321.57426180
 C                 -0.28563200    3.55720500    0.30982700
 C                 -1.68006000    3.64225800    0.26495300
 C                 -2.41795600    2.43245100    0.12375900
 C                 -1.70910600    1.21479000    0.03752000
 C                  0.32215700    2.28988500    0.20138500
 C                 -3.85346100    2.36820900    0.06415100
 C                 -2.41050700   -0.02495500   -0.08879500
 C                 -3.81975200   -0.06940000   -0.14791500
 C                 -4.52005900    1.18248300   -0.06718600
 C                 -4.44880600   -1.34076500   -0.28136600
 C                 -3.63577800   -2.47826900   -0.34555300
 C                 -2.23617500   -2.31732400   -0.26883500
 H                 -4.42214600    3.28966200    0.12516900
 H                  1.40288100    2.20821200    0.21852400
 H                 -5.60388400    1.18613600   -0.10967500
 H                 -1.56588700   -3.17163900   -0.30301400
 C                 -5.95385200   -1.42806800   -0.34807600
 H                 -6.34406200   -0.86813700   -1.20703300
 H                 -6.30188700   -2.45753000   -0.43874700
 H                 -6.41402500   -0.99987400    0.55091000
 C                 -4.18792800   -3.87803100   -0.48855800
 H                 -4.84506300   -4.14440500    0.34770200
 H                 -4.76876200   -3.99403100   -1.41123700
 H                 -3.37639100   -4.61048500   -0.51619200
 C                 -2.40604600    4.96104400    0.36159500
 H                 -1.71857900    5.80086600    0.46666400
 H                 -3.01746900    5.14132700   -0.53118800
 H                 -3.08372400    4.97549800    1.22412200
 C                  0.61132700    4.76429800    0.46142600
 H                  0.47679000    5.47584000   -0.36167000
 H                  0.41290300    5.30185900    1.39606900
 H                  1.66334800    4.46638300    0.46984800
 N                 -0.34295200    1.14006000    0.06793300
 N                 -1.63545200   -1.13857800   -0.14414600
 Fe                 0.38639300   -0.74374900   -0.06991200
 Br                 5.04575400    0.49054200   -0.46832300
 C                  1.88526500   -4.49265200    0.89220600
 H                  2.33708000   -4.80992000    1.83363900
 H                  2.60114200   -4.65035600    0.07684800
 H                  1.00384900   -5.10396800    0.67196900
 C                  1.51373300   -3.01906100    0.95612900
 O                  1.87578400   -2.29503300    1.88627900
 O                  0.80067900   -2.59919300   -0.06422500
 Zn                 2.75830700   -0.19693600   -0.27188800

44   
5TS17   SCF Done:  E(UM06) =  -1321.61009228 
 C                  2.18313100   -3.47348600   -0.01620400
 C                  3.38149900   -2.83803900   -0.35392700
 C                  3.41110000   -1.41304100   -0.36531200
 C                  2.22992400   -0.71030800   -0.03248300
 C                  1.06366800   -2.67080400    0.28646700
 C                  4.57842000   -0.64281800   -0.69483200
 C                  2.21363900    0.73093100   -0.02629900
 C                  3.37837500    1.46303300   -0.35377900
 C                  4.56282100    0.72221900   -0.68953500
 C                  3.31629600    2.88684100   -0.33111200
 C                  2.10419500    3.49205800    0.01302900
 C                  1.00358100    2.66168300    0.31009600
 H                  5.49553400   -1.15997100   -0.95472000
 H                  0.11479100   -3.13783700    0.53809400
 H                  5.46790200    1.26215100   -0.94525700
 H                  0.04463900    3.10499900    0.56635400
 C                  4.54200600    3.69722400   -0.67435900
 H                  4.89119600    3.47277500   -1.68960300
 H                  4.35270000    4.76964300   -0.61938200
 H                  5.36942900    3.46961100    0.00886200
 C                  1.91431300    4.98983800    0.07630200
 H                  2.58323300    5.45419000    0.81041900
 H                  2.10850700    5.46585000   -0.89194300
 H                  0.88830700    5.23663500    0.36343100
 C                  4.62568600   -3.61743100   -0.70239100
 H                  4.46305300   -4.69430900   -0.64905500
 H                  4.96608300   -3.38241400   -1.71827500
 H                  5.44933000   -3.37086800   -0.02127200
 C                  2.02748200   -4.97568300    0.03479600
 H                  2.23454400   -5.43941100   -0.93672700
 H                  2.70539800   -5.43034400    0.76672400
 H                  1.00685000   -5.24820700    0.31778700
 N                  1.07088500   -1.34339200    0.28389600
 N                  1.04089400    1.33484900    0.29631100
 Fe                -0.63390100   -0.02495300    0.64255200
 C                 -2.88642900   -0.05192400    4.19770400
 H                 -2.42229800    0.79857000    4.70904400
 H                 -2.48944800   -0.96218500    4.66093200
 H                 -3.96972000   -0.01563900    4.32276400
 C                 -2.52278700   -0.02746400    2.72185500
 O                 -3.40182500    0.00404400    1.85254700
 O                 -1.23329200   -0.04470800    2.48415900
 Zn                -2.75824100   -0.01547500   -0.63971100
 Br                -4.81412600   -0.00091600   -1.86595400

44    
3IN22   SCF Done:  E(UM06) =  -1321.58031191
 C                 -0.23335200    3.51664800    0.00036100
 C                 -1.62628200    3.63646500   -0.00001900
 C                 -2.39912500    2.44034300   -0.00013500
 C                 -1.72692700    1.19856300    0.00011400
 C                  0.34013300    2.22925900    0.00054200
 C                 -3.83705000    2.41539500   -0.00047900
 C                 -2.46647300   -0.02687700    0.00006500
 C                 -3.87939100   -0.03049300   -0.00027100
 C                 -4.54124000    1.24447700   -0.00054500
 C                 -4.55143300   -1.28605200   -0.00029800
 C                 -3.77635800   -2.45219300    0.00002000
 C                 -2.37168900   -2.32990600    0.00035200
 H                 -4.37725900    3.35596300   -0.00068100
 H                  1.41801600    2.11544500    0.00075700
 H                 -5.62546400    1.27831300   -0.00080100
 H                 -1.73552500   -3.21136800    0.00058200
 C                 -6.06034300   -1.33007900   -0.00064100
 H                 -6.47066100   -0.82299600   -0.88267100
 H                 -6.44070700   -2.35222200   -0.00082200
 H                 -6.47105700   -0.82316400    0.88130600
 C                 -4.37606800   -3.83971000    0.00003500
 H                 -5.00211600   -4.01379000    0.88324900
 H                 -5.00178700   -4.01396300   -0.88337700
 H                 -3.58875500   -4.59903000    0.00025500
 C                 -2.31452100    4.97919800   -0.00029400
 H                 -1.60141700    5.80424600   -0.00047000
 H                 -2.95634300    5.09484100   -0.88250400
 H                 -2.95632800    5.09520600    0.88188400
 C                  0.69839400    4.70703200    0.00055600
 H                  0.54898100    5.33845000   -0.88323300
 H                  0.54841200    5.33861500    0.88412900
 H                  1.74199200    4.38084700    0.00091500
 N                 -0.36101700    1.09043400    0.00041800
 N                 -1.72763900   -1.16738000    0.00037300
 Fe                 0.34282200   -0.78177000    0.00066500
 Br                 4.81465500    0.83033900   -0.00039000
 C                  2.00743600   -4.69186500   -0.00024000
 H                  3.03390300   -5.06045900    0.00083900
 H                  1.47958900   -5.06745800   -0.88365900
 H                  1.47733000   -5.06795600    0.88158500
 C                  1.98477600   -3.17471400   -0.00000600
 O                  3.06807900   -2.54833700   -0.00079900
 O                  0.80742900   -2.64190700    0.00084000
 Zn                 2.76488400   -0.42259100   -0.00005000

44    
5IN22   SCF Done:  E(UM06) =  -1321.60844587
 C                 -2.16444200    3.48253200    0.00337200
 C                 -3.37404300    2.86298700   -0.32509200
 C                 -3.42120800    1.43872100   -0.34043400
 C                 -2.24572200    0.72051700   -0.02057300
 C                 -1.05233200    2.66554800    0.29336300
 C                 -4.60049900    0.68323300   -0.66165300
 C                 -2.24595200   -0.72015300   -0.02078600
 C                 -3.42166900   -1.43789900   -0.34081700
 C                 -4.60072200   -0.68194900   -0.66182400
 C                 -3.37495900   -2.86218400   -0.32583300
 C                 -2.16555200   -3.48220000    0.00246700
 C                 -1.05316500   -2.66564900    0.29259700
 H                 -5.51402200    1.21194400   -0.91079600
 H                 -0.09530200    3.12008600    0.53690100
 H                 -5.51442100   -1.21030300   -0.91107900
 H                 -0.09626300   -3.12054900    0.53596300
 C                 -4.61286200   -3.65756200   -0.66034000
 H                 -4.96895800   -3.42585100   -1.67156800
 H                 -4.43524600   -4.73225100   -0.61060700
 H                 -5.43134600   -3.42299000    0.03125000
 C                 -1.99144800   -4.98231200    0.05571700
 H                 -2.65719500   -5.44339300    0.79479600
 H                 -2.20170000   -5.45092100   -0.91279300
 H                 -0.96505600   -5.24186500    0.32996400
 C                 -4.61167900    3.65884700   -0.65944600
 H                 -4.43383700    4.73346400   -0.60898100
 H                 -4.96752200    3.42785500   -1.67093200
 H                 -5.43042100    3.42401900    0.03174500
 C                 -1.98983800    4.98257400    0.05695400
 H                 -2.19987300    5.45145800   -0.91147000
 H                 -2.65546800    5.44373100    0.79609100
 H                 -0.96337300    5.24172200    0.33131400
 N                 -1.07563900    1.33790100    0.28752000
 N                 -1.07604900   -1.33798900    0.28707800
 Fe                 0.61658400   -0.00048400    0.61807000
 Br                 4.81928500    0.00034100   -1.84980700
 C                  3.00751800   -0.00132900    4.09764500
 H                  4.09472500   -0.00131900    4.18868800
 H                  2.59136600   -0.88282700    4.59779000
 H                  2.59136200    0.87996100    4.59816400
 C                  2.59786100   -0.00098000    2.63425700
 O                  3.45878000   -0.00033200    1.74160700
 O                  1.30591000   -0.00138400    2.43398000
 Zn                 2.78049900   -0.00011400   -0.59451100

65    
4TS18   SCF Done:  E(UM06) =  -1746.13081520 
 C                 -1.65421000    2.64248600    2.49796800
 C                 -1.19107300    3.81762800    1.89277300
 C                 -0.15283500    3.71196800    0.92467900
 C                  0.35748700    2.42871700    0.62458900
 C                 -1.05972800    1.41715300    2.13466600
 C                  0.41538400    4.82791900    0.22045400
 C                  1.38474400    2.25064700   -0.35551300
 C                  1.91626300    3.36065100   -1.04910500
 C                  1.39711200    4.65926600   -0.71459300
 C                  2.92287800    3.13794200   -2.03082100
 C                  3.32384700    1.81922800   -2.26970500
 C                  2.74242200    0.78429800   -1.51303900
 H                  0.05577500    5.82839100    0.43565500
 H                 -1.38537300    0.48777900    2.59490200
 H                  1.79680000    5.52986300   -1.22321200
 H                  3.06705200   -0.23894200   -1.66104000
 C                  3.52538400    4.30434900   -2.77357900
 H                  3.99976900    5.01056200   -2.08081700
 H                  4.28392100    3.98455000   -3.48885100
 H                  2.75982700    4.86167800   -3.32753600
 C                  4.37845200    1.44491100   -3.28608900
 H                  4.09618100    1.75364200   -4.29968800
 H                  5.34367400    1.91191400   -3.05733600
 H                  4.53500900    0.36279700   -3.29838600
 C                 -1.75947400    5.17255900    2.23717100
 H                 -2.54646900    5.10879200    2.98948300
 H                 -0.98010800    5.83872500    2.62772300
 H                 -2.18489300    5.66046500    1.35154900
 C                 -2.76418600    2.62684300    3.52388800
 H                 -2.50580700    3.21104800    4.41515200
 H                 -3.69666400    3.03977200    3.12103300
 H                 -2.97278800    1.60369100    3.84967000
 N                 -0.08714900    1.29807700    1.23563100
 N                  1.81026000    0.96640800   -0.57035600
 Fe                 0.99411600   -0.40968100    0.62437300
 C                 -8.44050400   -0.93381600   -0.63954400
 C                 -7.12351200   -0.69697200   -0.25989700
 C                 -6.06739800   -1.14355500   -1.06907400
 C                 -6.34668600   -1.82591100   -2.26017400
 C                 -7.67617400   -2.05658600   -2.62771200
 C                 -8.72773000   -1.61649900   -1.82715400
 H                 -9.24968500   -0.58409300   -0.00356700
 H                 -6.88512000   -0.17068000    0.65947400
 H                 -5.54749300   -2.17914300   -2.90111800
 H                 -7.88048900   -2.58863100   -3.55336400
 H                 -9.75681500   -1.80143000   -2.12078500
 O                 -4.80792000   -0.86781800   -0.61437900
 C                 -3.70155700   -1.31511000   -1.39486000
 H                 -3.73740500   -0.85863100   -2.39404300
 H                 -3.74350600   -2.40619100   -1.51747500
 C                 -2.40722300   -0.91417700   -0.67221300
 H                 -2.41549400    0.17387900   -0.53381300
 C                 -1.19695600   -1.34992500   -1.43521100
 H                 -0.93351700   -2.40307000   -1.46482200
 H                 -0.80840600   -0.72723400   -2.23629900
 H                 -2.41845700   -1.36959500    0.32622100
 C                 -0.09439800   -3.45513900    3.40024700
 H                 -0.45047100   -2.74819500    4.15492400
 H                  0.50047000   -4.24265600    3.86536000
 H                 -0.97463500   -3.90897500    2.92924100
 C                  0.71697600   -2.73502600    2.34012900
 O                  0.23815500   -1.60989300    1.93502400
 O                  1.76792000   -3.27886800    1.91838800
 Zn                 2.72028700   -2.12962900    0.41899000
 Br                 4.77796100   -3.01661000   -0.43544300

65   
6TS18   SCF Done:  E(UM06) =  -1746.14903507
 C                 -0.63973000   -2.28740700    3.10862100
 C                 -1.65744500   -3.20198000    2.81955000
 C                 -2.38755900   -3.03698400    1.60722500
 C                 -2.05089700   -1.95982200    0.75459000
 C                 -0.38885700   -1.25228600    2.18633900
 C                 -3.45228800   -3.90969900    1.19487700
 C                 -2.77155500   -1.75121700   -0.47503200
 C                 -3.80868400   -2.63170900   -0.86117000
 C                 -4.12399900   -3.72035900    0.02158600
 C                 -4.48004700   -2.39089100   -2.09466000
 C                 -4.08209000   -1.29167700   -2.86195600
 C                 -3.04770300   -0.46998000   -2.36764100
 H                 -3.72768400   -4.74194800    1.83324100
 H                  0.39107500   -0.52253700    2.38301200
 H                 -4.91907500   -4.40667900   -0.24866000
 H                 -2.72299900    0.39902400   -2.93405200
 C                 -5.59009500   -3.31239100   -2.53768000
 H                 -6.41853900   -3.30530600   -1.81846700
 H                 -5.99503300   -3.02895900   -3.50972900
 H                 -5.23803200   -4.34834900   -2.61350500
 C                 -4.71250200   -0.93769600   -4.18870500
 H                 -4.59831400   -1.74485800   -4.92189900
 H                 -5.78529800   -0.73515200   -4.08851000
 H                 -4.24749300   -0.04205200   -4.61041800
 C                 -1.99333900   -4.34003200    3.75106800
 H                 -3.03260400   -4.27401700    4.09577500
 H                 -1.88136900   -5.30838500    3.24812700
 H                 -1.35261500   -4.34922500    4.63331100
 C                  0.20227600   -2.35525800    4.36177700
 H                 -0.40948900   -2.26645400    5.26713500
 H                  0.75611500   -3.29896000    4.43107500
 H                  0.93315300   -1.54190300    4.37951000
 N                 -1.05465600   -1.08158700    1.04864100
 N                 -2.41346200   -0.67700500   -1.22090100
 Fe                -0.89010700    0.62657300   -0.30266200
 C                  8.07799900   -2.71956200   -1.33941600
 C                  6.71393700   -2.51101100   -1.16787200
 C                  6.25230400   -1.32486800   -0.57607700
 C                  7.17064700   -0.35292400   -0.15954000
 C                  8.53977800   -0.57780400   -0.33950900
 C                  9.00278100   -1.75368900   -0.92592200
 H                  8.42249400   -3.64216500   -1.79962800
 H                  5.98300200   -3.24921000   -1.48371800
 H                  6.83564500    0.57087800    0.29808400
 H                  9.24498800    0.18274200   -0.01405700
 H                 10.06775000   -1.91846200   -1.06134000
 O                  4.89615100   -1.21545500   -0.45132500
 C                  4.35455500   -0.04110400    0.14883000
 H                  4.65277600    0.85010500   -0.42043100
 H                  4.73333600    0.06820500    1.17513400
 C                  2.82408100   -0.18825700    0.15033700
 H                  2.49297100   -0.29869200   -0.88901100
 C                  2.14075100    0.97558500    0.79666400
 H                  1.98706600    1.89656400    0.24417100
 H                  2.58590100   -1.12679600    0.66946900
 C                  1.11175700    2.57311000   -3.49947800
 H                  0.43365600    2.28967300   -4.31228800
 H                  1.99727500    1.93358300   -3.58260300
 H                  1.39741200    3.62067200   -3.60593400
 C                  0.43071200    2.34121800   -2.16035600
 O                  0.06679700    1.10787100   -1.94102200
 O                  0.26156200    3.28739800   -1.37347700
 Zn                -1.11265200    2.94045000    0.58754100
 Br                -1.30051200    5.09192000    1.62490800
 H                  2.12618200    1.06083200    1.88115500

65    
4TS19   SCF Done:  E(UM06) =  -1746.18575914
 C                 -0.04375000    3.78865100    0.33077400
 C                 -1.31433200    4.14285000   -0.14278200
 C                 -2.31326500    3.13319200   -0.19397100
 C                 -1.97843100    1.81933600    0.21619100
 C                  0.18059300    2.45538900    0.71571400
 C                 -3.66182100    3.36805900   -0.63149000
 C                 -2.95943900    0.77595000    0.19599600
 C                 -4.28813100    1.03669300   -0.21662800
 C                 -4.59837900    2.37498500   -0.63887600
 C                 -5.23771200   -0.01994500   -0.18304400
 C                 -4.80954200   -1.27451200    0.27807300
 C                 -3.46572700   -1.43578700    0.64823100
 H                 -3.94348100    4.36326500   -0.95809900
 H                  1.15654500    2.16738900    1.09816900
 H                 -5.60592900    2.60099100   -0.97101300
 H                 -3.10273500   -2.39567400    1.00316900
 C                 -6.65990600    0.22581400   -0.62508700
 H                 -6.69904600    0.55870100   -1.66980500
 H                 -7.27335000   -0.67242700   -0.54400600
 H                 -7.13675800    1.00749200   -0.02026500
 C                 -5.72937700   -2.46919000    0.38254100
 H                 -6.57853100   -2.27407300    1.04840200
 H                 -6.13791900   -2.75345700   -0.59465500
 H                 -5.19175000   -3.33548500    0.77837600
 C                 -1.63876800    5.55110400   -0.57925000
 H                 -1.98323400    5.57463600   -1.62043100
 H                 -2.43973200    5.98281800    0.03409100
 H                 -0.77424400    6.21194800   -0.50377100
 C                  1.09554900    4.77457300    0.45012100
 H                  1.36328400    5.20673200   -0.52153100
 H                  0.84786000    5.60624400    1.12045900
 H                  1.98956900    4.28623700    0.84889200
 N                 -0.73070100    1.48325600    0.65460100
 N                 -2.54700600   -0.46424600    0.59168800
 Fe                -0.52863700   -0.59379600    1.22485000
 C                  8.27300800    1.18007200   -0.92331800
 C                  6.89867100    1.10222200   -1.11954200
 C                  6.13165600    0.19268500   -0.37461500
 C                  6.75632000   -0.63618900    0.56568600
 C                  8.14011800   -0.54564100    0.75128700
 C                  8.90538400    0.35613400    0.01493400
 H                  8.85554300    1.88791300   -1.50749000
 H                  6.39259300    1.73216700   -1.84476900
 H                  6.18286500   -1.34614300    1.15049300
 H                  8.61627300   -1.19319200    1.48321300
 H                  9.97913600    0.41819600    0.16616100
 O                  4.79157700    0.19492300   -0.63853900
 C                  3.94693000   -0.71133500    0.06763000
 H                  4.01090500   -0.52228900    1.14991500
 H                  4.26727100   -1.74775200   -0.11390400
 C                  2.51800500   -0.49646500   -0.42756500
 H                  2.26508000    0.56084800   -0.28485400
 C                  1.51018100   -1.40493900    0.29772500
 H                  1.61689000   -1.28378600    1.38435700
 H                  2.50302800   -0.66908200   -1.51176400
 C                 -0.24914100   -2.41664100    4.80089700
 H                 -0.80742700   -3.35326500    4.85079900
 H                 -0.60079800   -1.72559400    5.57350800
 H                  0.81001200   -2.61431100    5.00183100
 C                 -0.38733000   -1.77349500    3.43692800
 O                 -0.95663400   -2.38877800    2.48706700
 O                  0.09627200   -0.60197500    3.25502900
 Zn                -0.19889000   -1.52020800   -0.97404100
 Br                -0.66429600   -2.34564200   -3.11153300
 H                  1.74575200   -2.46449600    0.12147800

65    
6TS19   SCF Done:  E(UM06) =  -1746.16964703
 C                 -0.30761000    3.51083800    0.29904200
 C                  0.89654600    3.97854800    0.85163100
 C                  2.03933800    3.13621800    0.78377200
 C                  1.92254800    1.86763600    0.16315500
 C                 -0.32232500    2.23299400   -0.27551700
 C                  3.32286300    3.49948400    1.32085300
 C                  3.05715300    0.99462500    0.07518500
 C                  4.30912900    1.37229900    0.62514900
 C                  4.39776200    2.66159700    1.25051400
 C                  5.40257000    0.47223800    0.51787700
 C                  5.19142800   -0.75652600   -0.12524500
 C                  3.90264400   -1.04241800   -0.60958500
 H                  3.43613900    4.46466200    1.80208100
 H                 -1.24442800    1.84996400   -0.70361700
 H                  5.34388400    2.97826100    1.67588600
 H                  3.70164800   -1.99701000   -1.09016700
 C                  6.74975600    0.84907600    1.08572000
 H                  6.68839100    1.02945300    2.16601200
 H                  7.49354600    0.06782400    0.92496700
 H                  7.13126000    1.76928200    0.62625800
 C                  6.27817000   -1.78965500   -0.31127200
 H                  7.12068700   -1.39880300   -0.89443100
 H                  6.67823600   -2.13707600    0.64889800
 H                  5.89060000   -2.66549900   -0.83982800
 C                  0.99667300    5.33660400    1.50152400
 H                  1.27713400    5.25134900    2.55907600
 H                  1.76176400    5.95470200    1.01535100
 H                  0.05360000    5.88242800    1.45458300
 C                 -1.58423500    4.31855900    0.30148300
 H                 -1.90984900    4.56207000    1.31989100
 H                 -1.46916100    5.26510900   -0.24015000
 H                 -2.39607200    3.76275300   -0.17664200
 N                  0.73515300    1.41840700   -0.34198300
 N                  2.86717300   -0.21386200   -0.52149000
 Fe                 0.82655500   -0.54335200   -1.20708900
 C                 -8.13692000    1.27178100    0.74378800
 C                 -6.84042100    0.89947500    1.08132800
 C                 -5.99396000    0.33991200    0.11121800
 C                 -6.46144800    0.15732100   -1.19642100
 C                 -7.76860500    0.53729000   -1.51999500
 C                 -8.61167900    1.09439400   -0.56107000
 H                 -8.78281100    1.70231000    1.50478400
 H                 -6.45733500    1.02730100    2.08916500
 H                 -5.82621900   -0.27764100   -1.95957700
 H                 -8.12292900    0.39010500   -2.53715400
 H                 -9.62514200    1.38530000   -0.82175000
 O                 -4.73913000    0.01204300    0.53940600
 C                 -3.82207900   -0.56108900   -0.38965700
 H                 -3.66732700    0.12729900   -1.23582300
 H                 -4.22582600   -1.50075500   -0.79308300
 C                 -2.50452900   -0.81358100    0.34423900
 H                 -2.19047300    0.12799800    0.81263100
 C                 -1.41472100   -1.35232300   -0.58975200
 H                 -1.31242600   -0.67299100   -1.46279100
 H                 -2.69061000   -1.51779900    1.16329600
 C                  1.53534600   -1.43294900   -5.05235500
 H                  2.36930200   -2.14274900   -5.05962200
 H                  1.75858100   -0.58822200   -5.70609700
 H                  0.65468600   -1.96786900   -5.42393900
 C                  1.28033100   -0.96420400   -3.63926100
 O                  1.02681600   -1.85753900   -2.73647300
 O                  1.30531900    0.25036000   -3.32496900
 Zn                 0.14632700   -2.08702700    0.77984100
 Br                -0.47683500   -3.60698200    2.50544800
 H                 -1.67255000   -2.32902100   -1.01730500

51   
TS20   SCF Done:  E(RM06) =  -1131.78774321
 C                  5.13868500   -0.08710400    1.22418600
 C                  3.82993000   -0.04186500    1.70118700
 C                  2.76127300   -0.58911700    0.97241100
 C                  3.07501700   -1.17867200   -0.26767000
 C                  4.38549000   -1.21920500   -0.73672700
 C                  5.45674300   -0.67639300   -0.00818400
 H                  5.91923900    0.35005800    1.83737900
 H                  3.63210800    0.42629300    2.66320400
 H                  2.29177000   -1.61358500   -0.88553100
 H                  4.57001700   -1.68645400   -1.70055400
 C                  6.88797000   -0.73983300   -0.56920900
 C                  7.29483400   -2.21756700   -0.78295000
 H                  6.62212200   -2.72824900   -1.48026600
 H                  8.31005800   -2.27933900   -1.19400300
 H                  7.27666800   -2.76980300    0.16370000
 C                  6.94480800    0.00650800   -1.92385300
 H                  6.66689500    1.05967600   -1.80259000
 H                  7.95921700   -0.03277200   -2.34004500
 H                  6.26552700   -0.43491600   -2.66090000
 C                  7.91574900   -0.09195300    0.37818800
 H                  7.70375900    0.97028700    0.54551400
 H                  7.94494100   -0.59289800    1.35273500
 H                  8.91787900   -0.16355100   -0.05959700
 C                  1.38454800   -0.51939000    1.51932300
 C                  0.32211400   -1.39370100    1.06024800
 H                  1.30637500   -0.19257700    2.55533500
 C                 -8.60468000   -0.40381000    0.60874700
 C                 -7.27538500   -0.23403400    0.97961200
 C                 -6.24750300   -0.61813700    0.10499400
 C                 -6.56440300   -1.17178500   -1.14126000
 C                 -7.90694600   -1.33597600   -1.49960700
 C                 -8.93122800   -0.95686400   -0.63492600
 H                 -9.39191600   -0.10162300    1.29456500
 H                 -7.00442400    0.19443600    1.93966000
 H                 -5.78554100   -1.47350100   -1.83234900
 H                 -8.14411000   -1.76588400   -2.46944600
 H                 -9.97029400   -1.08778600   -0.92256800
 O                 -4.97517900   -0.41322000    0.56248500
 C                 -3.87912700   -0.76638400   -0.27413300
 H                 -3.92876700   -0.21179000   -1.22202300
 H                 -3.90945000   -1.84150600   -0.50719500
 C                 -2.59371500   -0.42209700    0.48096100
 H                 -2.61410100    0.65348800    0.70165000
 C                 -1.33813300   -0.81388800   -0.29451200
 H                 -1.25332500   -0.27043600   -1.24926200
 H                 -2.62540000   -0.94260500    1.44848400
 Zn                 0.21077500    0.70213400    0.37469000
 Br                -0.24040400    2.78094400   -0.48270500
 H                 -1.33395500   -1.87648900   -0.54393900
 H                 -0.44923500   -1.66519000    1.77561200
 H                  0.58000900   -2.18695900    0.36559900

51    
IN23   SCF Done:  E(RM06) =  -1131.88364571
 C                 -4.02108200   -1.62230300   -1.15269100
 C                 -2.66966900   -1.28661700   -1.04008700
 C                 -2.16310800   -0.65020900    0.10083500
 C                 -3.07849300   -0.36523700    1.13004900
 C                 -4.42257400   -0.70677300    1.01706100
 C                 -4.93432000   -1.34368100   -0.12781000
 H                 -4.35243700   -2.11452900   -2.06063400
 H                 -1.99478000   -1.53106700   -1.85831100
 H                 -2.73785900    0.13198200    2.03617800
 H                 -5.08672500   -0.46504300    1.84251400
 C                 -6.42927900   -1.69888100   -0.21114100
 C                 -6.79401700   -2.66336500    0.94287600
 H                 -6.59125900   -2.22038900    1.92370100
 H                 -7.86057300   -2.91707100    0.90572800
 H                 -6.22035600   -3.59458400    0.87164500
 C                 -7.27422500   -0.40837100   -0.08633100
 H                 -7.04256400    0.29151300   -0.89734200
 H                 -8.34378000   -0.64658500   -0.13734200
 H                 -7.09401300    0.10865800    0.86206400
 C                 -6.79437300   -2.38308700   -1.54206300
 H                 -6.58568800   -1.73793900   -2.40317300
 H                 -6.25104600   -3.32504000   -1.67929100
 H                 -7.86520800   -2.61537700   -1.55571900
 C                 -0.69895000   -0.28669000    0.19812200
 C                 -0.00303900   -0.76171800    1.49023900
 H                 -0.18106600   -0.71705600   -0.66712600
 C                  8.01276700   -1.91905800   -1.36428300
 C                  6.62500600   -1.95154600   -1.28413400
 C                  5.96559300   -1.28710000   -0.23866600
 C                  6.70922800   -0.59150500    0.72228300
 C                  8.10506700   -0.56832300    0.62762900
 C                  8.76448200   -1.22674500   -0.40781500
 H                  8.51183900   -2.43767700   -2.17876200
 H                  6.02659400   -2.48385500   -2.01712900
 H                  6.22023700   -0.06977000    1.53690600
 H                  8.67448900   -0.02546300    1.37775400
 H                  9.84835800   -1.20281300   -0.47249100
 O                  4.60149100   -1.37958800   -0.24808000
 C                  3.86289900   -0.74586900    0.79031100
 H                  4.05707700    0.33737500    0.78654700
 H                  4.17444400   -1.13874000    1.76986600
 C                  2.38589400   -1.02993200    0.54466900
 H                  2.12720800   -0.66007700   -0.45522000
 C                  1.48517200   -0.39792300    1.61469300
 H                  1.60059100    0.69822200    1.59228100
 H                  2.23685400   -2.11755700    0.52744600
 Zn                -0.54042300    1.66727300   -0.06719900
 Br                -0.36758000    3.93656500   -0.35762600
 H                  1.83224200   -0.71538900    2.60781500
 H                 -0.10499100   -1.85696500    1.55003500
 H                 -0.52939200   -0.36641700    2.36711600

93    
4IN24   SCF Done:  E(UM06) =  -2212.87717284 
 C                 -5.15280700    0.88296500   -1.95130000
 C                 -5.95870600   -0.25548000   -1.92872800
 C                 -5.46859500   -1.41757500   -1.26208600
 C                 -4.19175500   -1.36309200   -0.65379700
 C                 -3.89405800    0.82398000   -1.31194400
 C                 -6.20611300   -2.64665000   -1.17494000
 C                 -3.65846700   -2.52177600    0.02640100
 C                 -4.41161200   -3.71982400    0.09282900
 C                 -5.70466800   -3.74049300   -0.53118100
 C                 -3.85290900   -4.84137200    0.77289700
 C                 -2.58639200   -4.70551900    1.34316400
 C                 -1.92946500   -3.46251400    1.21281900
 H                 -7.18718800   -2.70596300   -1.63337100
 H                 -3.24815600    1.69921800   -1.31329800
 H                 -6.29664800   -4.64814300   -0.48927300
 H                 -0.94380600   -3.32954100    1.65398000
 C                 -4.63238200   -6.13113300    0.86220700
 H                 -4.85650100   -6.52762200   -0.13567000
 H                 -4.08749300   -6.90138500    1.40925700
 H                 -5.59223900   -5.97846500    1.37068800
 C                 -1.88897700   -5.81729000    2.09263900
 H                 -2.46983400   -6.15245200    2.96004500
 H                 -1.71669600   -6.69357700    1.45637100
 H                 -0.91469500   -5.48167300    2.46012800
 C                 -7.31727600   -0.28279300   -2.58636800
 H                 -7.55904600    0.66876500   -3.06107000
 H                 -7.36852800   -1.06159100   -3.35721900
 H                 -8.10626100   -0.50029100   -1.85589500
 C                 -5.55423800    2.17695100   -2.62065600
 H                 -5.73072900    2.04141000   -3.69448600
 H                 -6.47267700    2.59060500   -2.18739600
 H                 -4.76811200    2.92844300   -2.50559200
 N                 -3.42247300   -0.24532100   -0.68396900
 N                 -2.42722800   -2.40909800    0.58456600
 Fe                -1.46210400   -0.37454100    0.34938700
 Br                -1.26199300    4.03535500   -0.66170600
 C                 -2.32069200    1.06246000    4.39973900
 H                 -2.24544700    0.05648300    4.82083700
 H                 -3.37556800    1.36069300    4.43394900
 H                 -1.74271200    1.77374300    4.99285300
 C                 -1.86181300    1.06997500    2.95249200
 O                 -1.25899800    2.10028700    2.53289300
 O                 -2.14565800    0.04289100    2.25061500
 Zn                -0.80701400    1.98686600    0.51243100
 C                  0.23151600   -0.58095500   -0.74390300
 H                  0.20895800   -0.01864500   -1.68620900
 H                  0.06729700   -1.64336800   -1.01754500
 C                  9.57483700   -3.73233200   -0.02879400
 C                  8.45919500   -2.97749700    0.31538300
 C                  7.28770200   -3.05923600   -0.45446400
 C                  7.24976200   -3.90488900   -1.57075100
 C                  8.38094400   -4.65798200   -1.90388400
 C                  9.54487300   -4.58004600   -1.14246900
 H                 10.47521300   -3.65846400    0.57583600
 H                  8.46564500   -2.31449200    1.17513100
 H                  6.35683700   -3.98251300   -2.18051500
 H                  8.34153000   -5.31056500   -2.77258600
 H                 10.41790200   -5.16838700   -1.40974900
 O                  6.24923700   -2.28107300   -0.03396100
 C                  5.02559600   -2.30917200   -0.76679000
 H                  4.62544700   -3.33436200   -0.78585000
 H                  5.20581300   -2.00113200   -1.80761600
 C                  4.04872700   -1.36097800   -0.08425500
 H                  3.93341200   -1.67370000    0.96230300
 C                  2.67983700   -1.33766300   -0.77813700
 H                  2.79480200   -1.01556600   -1.82262600
 H                  4.48445800   -0.35566800   -0.06674200
 C                  2.48804300    3.03244000    1.31677700
 C                  2.08440100    1.69360000    1.22957200
 C                  2.06315000    1.00893900    0.00615100
 C                  2.45965000    1.72970200   -1.13220800
 C                  2.86598900    3.05777000   -1.04135600
 C                  2.89199900    3.74790000    0.18388600
 H                  2.48076000    3.50582600    2.29212000
 H                  1.80128700    1.16815900    2.13928800
 H                  2.45035800    1.24907300   -2.10733600
 H                  3.16478000    3.56955200   -1.95191200
 C                  3.36278000    5.21186900    0.23674500
 C                  4.84398100    5.28442900   -0.20713900
 H                  4.98215600    4.90299400   -1.22480900
 H                  5.19728200    6.32302300   -0.18950800
 H                  5.48467700    4.69609300    0.46038700
 C                  2.49902800    6.07379100   -0.71465900
 H                  1.44089600    6.02393600   -0.43747800
 H                  2.82274600    7.12151600   -0.67233200
 H                  2.58362900    5.74265000   -1.75500800
 C                  3.25387700    5.80762400    1.65336500
 H                  2.22114200    5.79520200    2.01962300
 H                  3.88169600    5.27013500    2.37376900
 H                  3.58865900    6.85112900    1.64023700
 C                  1.62191000   -0.44599500   -0.07585100
 H                  2.27836900   -2.36037000   -0.82097900
 H                  1.55146900   -0.81478300    0.95898400

93    
6IN24   SCF Done:  E(UM06) =  -2212.86428657 
 C                 -4.36703900    1.46545300   -2.57620800
 C                 -4.87823000    0.29050600   -3.13858200
 C                 -4.36847200   -0.95629900   -2.67660800
 C                 -3.36981600   -0.94811600   -1.67371800
 C                 -3.37933600    1.35279100   -1.57708800
 C                 -4.80755400   -2.23183000   -3.17037600
 C                 -2.83106500   -2.18170800   -1.16464100
 C                 -3.28836500   -3.42375800   -1.66451400
 C                 -4.29327200   -3.40235800   -2.69169100
 C                 -2.74028600   -4.62107000   -1.12219700
 C                 -1.78216000   -4.50999200   -0.10864100
 C                 -1.40502700   -3.22215600    0.31989900
 H                 -5.56858900   -2.26531100   -3.94228000
 H                 -2.97934100    2.24677300   -1.10556300
 H                 -4.65662900   -4.34251500   -3.09182500
 H                 -0.67728000   -3.09696900    1.11637700
 C                 -3.20347600   -5.96142300   -1.63817800
 H                 -3.03541900   -6.04941400   -2.71852100
 H                 -2.68329900   -6.78886200   -1.15438300
 H                 -4.27840000   -6.10031500   -1.46774800
 C                 -1.13655000   -5.70625100    0.55173300
 H                 -1.87668100   -6.34892300    1.04290700
 H                 -0.59254800   -6.32677500   -0.17026600
 H                 -0.42101200   -5.38621900    1.31461700
 C                 -5.94536800    0.31808400   -4.20536600
 H                 -6.24409800    1.33584300   -4.45825700
 H                 -5.59661500   -0.16486200   -5.12655700
 H                 -6.84372900   -0.22002800   -3.87901800
 C                 -4.82946000    2.84597400   -2.98009500
 H                 -4.64850500    3.04187000   -4.04371300
 H                 -5.90174800    2.98316300   -2.79801600
 H                 -4.30032100    3.61255200   -2.40726900
 N                 -2.89060100    0.20035900   -1.13618300
 N                 -1.89588300   -2.09197800   -0.18245900
 Fe                -1.28742200   -0.06700200    0.43248200
 Br                -4.35097800    2.78824900    3.04431500
 C                  0.20063000   -1.12891500    4.43100800
 H                  1.21176600   -0.71444700    4.34186000
 H                  0.27517700   -2.20900100    4.27412800
 H                 -0.18483800   -0.91393100    5.42873400
 C                 -0.68134000   -0.50117200    3.36715200
 O                 -1.51882000    0.36980100    3.73132300
 O                 -0.49623800   -0.89200900    2.16257700
 Zn                -2.70684800    1.23723600    2.25790800
 C                  0.15055300    1.17242200   -0.38071300
 H                 -0.20114100    2.20114400   -0.21174400
 H                  0.12738200    1.01232200   -1.47129100
 C                  8.03291700   -4.63120900    0.90446400
 C                  7.26005200   -3.48817900    1.07428600
 C                  6.04164400   -3.35219300    0.38938600
 C                  5.61000000   -4.37498500   -0.46545400
 C                  6.39948700   -5.51900900   -0.62571100
 C                  7.60855400   -5.65755000    0.05211700
 H                  8.97401900   -4.72241100    1.44077200
 H                  7.57478300   -2.68273200    1.73075100
 H                  4.67444600   -4.29022600   -1.00630600
 H                  6.05647200   -6.30621900   -1.29270700
 H                  8.21451400   -6.54928600   -0.07957900
 O                  5.35814500   -2.19539100    0.62332600
 C                  4.10934200   -1.98910800   -0.03437800
 H                  3.40821400   -2.79268500    0.23937100
 H                  4.25097300   -2.02571100   -1.12502700
 C                  3.56580000   -0.63182700    0.39074600
 H                  3.48561600   -0.61386300    1.48558400
 C                  2.19827300   -0.33841900   -0.23910400
 H                  2.27680100   -0.39815200   -1.33505000
 H                  4.28898700    0.14310900    0.11246400
 C                  3.79425300    4.18137400    0.23185400
 C                  3.00609400    3.09670100    0.62950300
 C                  2.47786500    2.19340500   -0.29729500
 C                  2.77707400    2.42068300   -1.65049800
 C                  3.56496900    3.49728200   -2.04598100
 C                  4.09499100    4.41044300   -1.11594100
 H                  4.17273400    4.84915100    0.99836700
 H                  2.79729500    2.95577300    1.68836300
 H                  2.38180300    1.74970000   -2.41009800
 H                  3.76794300    3.62886800   -3.10594300
 C                  4.95533500    5.59242600   -1.59831600
 C                  6.20338800    5.05545500   -2.33887500
 H                  5.93131200    4.44731100   -3.20816400
 H                  6.82566400    5.88652700   -2.69417900
 H                  6.81441600    4.43315500   -1.67491500
 C                  4.12718300    6.47300700   -2.56423600
 H                  3.23857600    6.87350600   -2.06295100
 H                  4.72745400    7.31905000   -2.92192500
 H                  3.79008700    5.90927700   -3.44057000
 C                  5.43498900    6.48102900   -0.43452800
 H                  4.59486800    6.91892800    0.11648800
 H                  6.05604600    5.92319600    0.27553700
 H                  6.04046900    7.30692200   -0.82559200
 C                  1.59491500    1.03096900    0.14903800
 H                  1.48673500   -1.11970200    0.06202500
 H                  1.56002000    1.06593500    1.24750400
 
96    
4TS21   SCF Done:  E(UM06) =  -2289.28543349  
 C                 -4.55339400   -0.17923800   -2.50252900
 C                 -5.14185800   -1.46219900   -2.58200800
 C                 -4.64105100   -2.47284700   -1.73124500
 C                 -3.58042800   -2.16609600   -0.83468400
 C                 -3.51179300    0.02236700   -1.59474500
 C                 -5.14597600   -3.81974300   -1.70680800
 C                 -3.04810900   -3.15028800    0.03391800
 C                 -3.56631100   -4.47366600    0.05131500
 C                 -4.63948600   -4.76475000   -0.86239500
 C                 -3.01986000   -5.41944800    0.94770300
 C                 -1.96897100   -4.99372800    1.79616600
 C                 -1.51571600   -3.67961300    1.69441400
 H                 -5.95496700   -4.08916100   -2.37797400
 H                 -3.04675100    1.00433100   -1.53562600
 H                 -5.05713700   -5.76620300   -0.87855700
 H                 -0.70146100   -3.34242600    2.33253200
 C                 -3.55491700   -6.83129900    0.98916300
 H                 -3.45376700   -7.33066300    0.01661000
 H                 -3.03166300   -7.44459200    1.72483300
 H                 -4.62201800   -6.85105800    1.24709200
 C                 -1.31532200   -5.91139800    2.80350600
 H                 -2.03481900   -6.29613100    3.53740900
 H                 -0.84697300   -6.78152800    2.32590400
 H                 -0.53342400   -5.38303800    3.35839300
 C                 -6.26989500   -1.76042300   -3.54132400
 H                 -5.99406800   -2.54869300   -4.25384800
 H                 -7.16633000   -2.10827100   -3.01210500
 H                 -6.55398800   -0.88101700   -4.12145300
 C                 -5.00629000    0.98327800   -3.35564900
 H                 -4.88291000    0.77900100   -4.42692200
 H                 -6.06432300    1.22304700   -3.19214200
 H                 -4.42992800    1.88337600   -3.12104400
 N                 -3.01404400   -0.91100000   -0.76385200
 N                 -2.00808400   -2.75380400    0.84769700
 Fe                -1.39878300   -0.79353500    0.56835400
 Br                -3.28938300    4.37032200   -0.51012300
 C                  0.49384300   -0.30717600   -0.40720000
 H                  0.44724000    0.04189300   -1.44999000
 C                 -2.66557800    0.80967800    4.51741200
 H                 -2.40428000   -0.20258400    4.82817200
 H                 -3.71388100    1.01599200    4.75610300
 H                 -2.06034900    1.53723600    5.06905900
 C                 -2.44308800    0.99273000    3.03160400
 O                 -2.77913400    2.14383300    2.56220300
 O                 -1.96783100    0.05244400    2.35561100
 Zn                -2.27407700    2.78218400    0.83472900
 O                 -0.50725900    2.11180900    0.33280400
 H                  0.03752000    2.65880100   -0.26112000
 H                 -0.24216200    1.05561500    0.13185500
 H                  0.36832100   -1.40644500   -0.52164500
 C                  9.91286800   -3.30426600   -0.08588600
 C                  8.80875100   -2.54464000    0.28412700
 C                  7.59182000   -2.69035600   -0.40068300
 C                  7.49589100   -3.60408000   -1.45803800
 C                  8.61613300   -4.36110000   -1.81815800
 C                  9.82543000   -4.21986600   -1.14119800
 H                 10.84903500   -3.18117500    0.45270500
 H                  8.85917200   -1.82987200    1.09982000
 H                  6.56649800   -3.73241000   -2.00109000
 H                  8.53180300   -5.06741000   -2.64030000
 H                 10.68935100   -4.81208500   -1.42860800
 O                  6.56876100   -1.90096200    0.03893200
 C                  5.30237200   -1.98996600   -0.61020700
 H                  4.91785100   -3.01883200   -0.54196900
 H                  5.40974500   -1.74272000   -1.67704300
 C                  4.35662900   -1.01342600    0.07675600
 H                  4.30627200   -1.26934800    1.14358500
 C                  2.94995300   -1.04047600   -0.53598200
 H                  3.00277100   -0.78303900   -1.60371700
 H                  4.78295400   -0.00581600    0.01387100
 C                  3.15222800    3.40096500    1.16715300
 C                  2.76298700    2.05924800    1.22840900
 C                  2.38064900    1.35250700    0.08468900
 C                  2.41772400    2.04817800   -1.13626400
 C                  2.79853200    3.38813500   -1.19592300
 C                  3.17495900    4.10371200   -0.04431200
 H                  3.43372500    3.89657100    2.08994600
 H                  2.74610600    1.55756000    2.19359900
 H                  2.14298100    1.53850300   -2.05716200
 H                  2.80605200    3.88137100   -2.16439100
 C                  3.58582900    5.58301500   -0.15404500
 C                  4.81430500    5.70798600   -1.08699700
 H                  4.60263300    5.32964000   -2.09272900
 H                  5.11561900    6.75830200   -1.18274600
 H                  5.66667900    5.14437900   -0.69062300
 C                  2.41169100    6.40260900   -0.74145300
 H                  1.52865200    6.34381500   -0.09438600
 H                  2.69270900    7.45868800   -0.83567700
 H                  2.12179700    6.04672100   -1.73575500
 C                  3.95702700    6.18940400    1.21261800
 H                  3.11713700    6.15524100    1.91612100
 H                  4.80893000    5.67390400    1.67075200
 H                  4.23741700    7.24105900    1.08538200
 C                  1.92736400   -0.10136300    0.15904800
 H                  2.55431200   -2.06515300   -0.48807200
 H                  1.91590600   -0.37777800    1.22325600

96    
6TS21   SCF Done:  E(UM06) =  -2289.28769785
 C                 -2.56722700    2.07503500   -1.96701600
 C                 -3.91269500    1.72205100   -2.30130700
 C                 -4.35171900    0.42239500   -1.95241100
 C                 -3.50558900   -0.43252800   -1.19700500
 C                 -1.82250900    1.22030000   -1.18891800
 C                 -5.61674100   -0.12085700   -2.37433400
 C                 -3.83799500   -1.79441800   -1.02152700
 C                 -5.08739000   -2.32610700   -1.47635100
 C                 -5.97285500   -1.41937800   -2.14167500
 C                 -5.37295100   -3.69311100   -1.26624000
 C                 -4.40910000   -4.49874100   -0.62402600
 C                 -3.20753200   -3.89626700   -0.22961900
 H                 -6.30490100    0.52535200   -2.90887200
 H                 -0.81046400    1.48292500   -0.89832500
 H                 -6.93839900   -1.77428800   -2.48592600
 H                 -2.44519500   -4.49264300    0.26724100
 C                 -6.68814500   -4.27000000   -1.73519400
 H                 -6.78546900   -4.19903100   -2.82587900
 H                 -6.79530100   -5.32078400   -1.46245000
 H                 -7.53633000   -3.72692900   -1.30186300
 C                 -4.61150400   -5.97062700   -0.34791000
 H                 -5.47644400   -6.15516900    0.30165200
 H                 -4.76934200   -6.54688100   -1.26824500
 H                 -3.73398200   -6.39209800    0.15293300
 C                 -4.81292200    2.65795800   -3.06735400
 H                 -5.00031700    2.30758200   -4.09353100
 H                 -5.79177600    2.76132500   -2.58225100
 H                 -4.38449900    3.65933500   -3.14105900
 C                 -1.94644000    3.37550600   -2.41801000
 H                 -1.98625500    3.49597800   -3.50797300
 H                 -2.46055000    4.23812200   -1.97512800
 H                 -0.89645200    3.43007200   -2.11394500
 N                 -2.29633100    0.02903300   -0.65285500
 N                 -2.90900600   -2.60931300   -0.40858700
 Fe                -1.20827700   -1.55386500    0.23606900
 Br                -3.33568900    2.86657200    1.92649200
 C                  0.91688100   -1.05334700   -0.09496000
 H                  0.82850700   -0.83225300   -1.16985700
 C                 -2.26511200   -2.48038300    4.29994200
 H                 -1.95160800   -3.52286500    4.22153100
 H                 -3.30220100   -2.41091100    4.63720600
 H                 -1.64031400   -1.97945100    5.04908300
 C                 -2.09951300   -1.76005000    2.98038900
 O                 -2.74423100   -0.68027100    2.82193200
 O                 -1.31435400   -2.26859000    2.11484300
 Zn                -2.24272900    0.82202800    1.60278000
 O                 -0.24579400    0.68494300    1.60920200
 H                  0.21909600    1.53155900    1.49303100
 H                  0.20517500   -0.09955500    0.83801600
 H                  0.95462700   -2.16105100   -0.01546500
 C                 10.71006400   -2.41248100    0.08949800
 C                  9.50492100   -1.81607000    0.44313200
 C                  8.30857700   -2.23413400   -0.16073200
 C                  8.33478300   -3.25439900   -1.12004100
 C                  9.55573600   -3.84429200   -1.46512100
 C                 10.74533700   -3.43237000   -0.86872100
 H                 11.62912800   -2.07922100    0.56471200
 H                  9.45971100   -1.02367800    1.18395100
 H                  7.42303200   -3.59322000   -1.59856600
 H                  9.56596500   -4.63525700   -2.21086500
 H                 11.68806400   -3.89657600   -1.14335400
 O                  7.17998100   -1.58666600    0.25369000
 C                  5.92748300   -1.95657200   -0.31625600
 H                  5.72573700   -3.02044100   -0.11950200
 H                  5.95570900   -1.81778100   -1.40755500
 C                  4.85250400   -1.07686000    0.30936800
 H                  4.87340400   -1.21904700    1.39784200
 C                  3.45530600   -1.39858600   -0.23725200
 H                  3.44030900   -1.25679000   -1.32738300
 H                  5.10493600   -0.02708700    0.12237700
 C                  2.90957100    3.18639200    1.00206500
 C                  2.73981300    1.81366300    1.21545500
 C                  2.50934900    0.92964700    0.15515600
 C                  2.46524900    1.47914600   -1.13628900
 C                  2.63892800    2.84511700   -1.34750300
 C                  2.86274600    3.73878900   -0.28419400
 H                  3.08348400    3.82168900    1.86366800
 H                  2.78889700    1.42617000    2.23099700
 H                  2.29537100    0.83243700   -1.99402400
 H                  2.59870500    3.21896900   -2.36718600
 C                  3.04830300    5.24110300   -0.56166000
 C                  4.28251200    5.44570200   -1.47259900
 H                  4.17551700    4.92163300   -2.42836500
 H                  4.42292300    6.51150000   -1.69080300
 H                  5.19305800    5.07494900   -0.98812200
 C                  1.79002600    5.79534100   -1.27192700
 H                  0.89897800    5.67244000   -0.64549200
 H                  1.91177700    6.86493000   -1.48227400
 H                  1.60256700    5.28965000   -2.22519800
 C                  3.26429200    6.05190800    0.73023300
 H                  2.41031500    5.96856100    1.41209400
 H                  4.16502400    5.73281300    1.26699200
 H                  3.38652400    7.11233800    0.48289700
 C                  2.31365100   -0.56391700    0.39727200
 H                  3.23417400   -2.46125600   -0.06332300
 H                  2.35925900   -0.72714600    1.48277200

96    
4IN25   SCF Done:  E(UM06) =  -2289.36176652 
 C                 -6.38371600    0.70443800   -0.89419600
 C                 -6.94306800   -0.59376300   -1.02151800
 C                 -6.15312200   -1.69388700   -0.62934200
 C                 -4.83979100   -1.46747800   -0.12945900
 C                 -5.09055400    0.82981700   -0.39329300
 C                 -6.59031400   -3.06360000   -0.69901500
 C                 -4.01182500   -2.53706500    0.27233000
 C                 -4.45800100   -3.88596300    0.19547800
 C                 -5.78986400   -4.09810600   -0.30949000
 C                 -3.59800000   -4.92529800    0.60652300
 C                 -2.30968600   -4.56816900    1.08664700
 C                 -1.95837900   -3.22307300    1.12531200
 H                 -7.58680900   -3.27843400   -1.07158500
 H                 -4.64907300    1.81899000   -0.29014900
 H                 -6.16717200   -5.11317900   -0.38115700
 H                 -0.97410300   -2.93660900    1.49023100
 C                 -4.04890700   -6.36548600    0.53617000
 H                 -4.33491000   -6.65045400   -0.48472500
 H                 -3.26583900   -7.05441600    0.85798000
 H                 -4.92474700   -6.54672300    1.17355800
 C                 -1.30588800   -5.59544400    1.55654300
 H                 -1.68362000   -6.18489300    2.40187900
 H                 -1.03944800   -6.30594300    0.76334500
 H                 -0.38080800   -5.11043200    1.88441500
 C                 -8.33999000   -0.80727300   -1.55597900
 H                 -8.33895100   -1.46038300   -2.43815000
 H                 -8.98982200   -1.28245700   -0.80911200
 H                 -8.81357700    0.13173400   -1.84769400
 C                 -7.13742400    1.95609600   -1.28038100
 H                 -7.41388800    1.96009000   -2.34257900
 H                 -8.06527300    2.07271700   -0.70581300
 H                 -6.52637900    2.84599200   -1.09947000
 N                 -4.30457600   -0.19783400   -0.01181300
 N                 -2.75251000   -2.20093800    0.73821600
 Fe                -2.38309200   -0.17840500    0.74663700
 Br                -0.56653600    4.24305200   -1.25328800
 C                  1.42881900    0.27874100   -3.29175600
 H                  2.08321100    0.79058300   -4.00690100
 C                 -1.18282700    2.11791600    4.29013100
 H                 -1.59814600    1.32564300    4.91500600
 H                 -1.79033500    3.02187700    4.41843000
 H                 -0.16298600    2.36045200    4.59900400
 C                 -1.21330900    1.72203600    2.82801000
 O                 -0.44517400    2.37721100    2.04851600
 O                 -2.00548300    0.80001300    2.48167200
 Zn                -0.31860500    2.33806900    0.07749700
 O                 -1.01530600    0.61264900   -0.48853700
 H                 -1.22836800    0.60106600   -1.43377000
 H                  0.56235000    0.92679600   -3.12174000
 H                  1.07994400   -0.64587200   -3.76639200
 C                  8.41360300   -4.96573500    1.26788900
 C                  7.32424000   -4.10640700    1.17894200
 C                  6.85323700   -3.69461100   -0.07763700
 C                  7.48533300   -4.15238400   -1.24049700
 C                  8.58044700   -5.01679800   -1.13407800
 C                  9.05105100   -5.42850700    0.11075100
 H                  8.76835700   -5.27693200    2.24709900
 H                  6.81823000   -3.73785000    2.06601600
 H                  7.13865000   -3.84662200   -2.22102000
 H                  9.06479400   -5.36690600   -2.04215600
 H                  9.90195300   -6.09962600    0.18267100
 O                  5.77840100   -2.85209100   -0.05773800
 C                  5.24060200   -2.39306500   -1.29469600
 H                  4.91950500   -3.24992800   -1.90586200
 H                  6.01051600   -1.84747400   -1.86080400
 C                  4.06061100   -1.48351800   -0.97622600
 H                  3.33293200   -2.05207400   -0.38223500
 C                  3.39038000   -0.93573800   -2.24212800
 H                  4.12351800   -0.36998400   -2.83524100
 H                  4.41357000   -0.66172000   -0.34249800
 C                  2.55285200    2.53236100    0.86984400
 C                  2.18779000    1.38337600    0.14687500
 C                  2.53116500    1.22615200   -1.20674300
 C                  3.25181100    2.26967100   -1.80246100
 C                  3.60660000    3.40962300   -1.08389300
 C                  3.26580800    3.57804000    0.26871300
 H                  2.26590200    2.59072400    1.91279600
 H                  1.69055200    0.56645500    0.66672700
 H                  3.54247200    2.19900600   -2.84742600
 H                  4.15897500    4.19038200   -1.59917500
 C                  3.67416800    4.85711900    1.01876000
 C                  5.21664600    4.98211600    1.01738600
 H                  5.62158900    5.02942300    0.00076700
 H                  5.52308100    5.89655000    1.53974100
 H                  5.68226800    4.12897500    1.52457600
 C                  3.05673400    6.08656200    0.30961500
 H                  1.96429700    6.01460600    0.27714000
 H                  3.32891800    7.00576200    0.84291700
 H                  3.41300700    6.18290500   -0.72147000
 C                  3.19257000    4.85160800    2.48246500
 H                  2.10104800    4.78577800    2.55327100
 H                  3.62581400    4.02088800    3.05222400
 H                  3.50105100    5.78167000    2.97302700
 C                  2.15937200   -0.03629800   -1.97236200
 H                  3.06589000   -1.77526900   -2.87356100
 H                  1.46420100   -0.60410700   -1.34005800

96   
6IN25   SCF Done:  E(UM06) =  -2289.35799157
 C                 -1.61240200   -1.94983100   -3.94217500
 C                 -0.76708700   -3.09580700   -3.83698300
 C                 -0.51485200   -3.62140500   -2.55795900
 C                 -1.09443000   -3.00128300   -1.40808900
 C                 -2.13598500   -1.40914900   -2.77557200
 C                  0.31078400   -4.77750400   -2.31843400
 C                 -0.86998900   -3.50619700   -0.11147900
 C                 -0.04934400   -4.65567900    0.10649000
 C                  0.53035400   -5.26396300   -1.06398900
 C                  0.15015800   -5.13474000    1.41271900
 C                 -0.48509000   -4.44526100    2.48987200
 C                 -1.26135900   -3.33411400    2.19296200
 H                  0.76963300   -5.27712800   -3.16550300
 H                 -2.78423500   -0.53672300   -2.83046600
 H                  1.15952000   -6.13964300   -0.94111000
 H                 -1.75380700   -2.79213800    2.99813500
 C                  1.01101200   -6.35226100    1.65865200
 H                  2.03234400   -6.21039300    1.28168800
 H                  1.08782900   -6.58854500    2.72148900
 H                  0.60801500   -7.24159800    1.15596400
 C                 -0.34332800   -4.87855100    3.92953500
 H                 -0.71263100   -5.89941200    4.09471000
 H                  0.70061300   -4.85777100    4.26993400
 H                 -0.91342600   -4.21615400    4.58932500
 C                 -0.16239900   -3.74061300   -5.06274800
 H                  0.93203900   -3.79160900   -4.99634600
 H                 -0.52065100   -4.77015700   -5.19774300
 H                 -0.40641000   -3.19138600   -5.97384100
 C                 -1.95935700   -1.31395400   -5.26744800
 H                 -1.07051400   -0.95497900   -5.80324400
 H                 -2.47687000   -2.01122500   -5.93954700
 H                 -2.62029100   -0.45317700   -5.12123900
 N                 -1.90621900   -1.87937900   -1.53313900
 N                 -1.47420000   -2.84629000    0.95377900
 Fe                -2.56085500   -1.20796700    0.31806300
 Br                -3.79181300    4.25158000    1.01556700
 C                  0.95920700    0.08342600    2.90289100
 H                  0.73398500   -0.75080600    2.22822900
 C                 -6.50764300   -0.99303400    2.25820500
 H                 -6.49152700   -2.08306700    2.28715600
 H                 -7.36682300   -0.65001500    1.67176400
 H                 -6.62669400   -0.58836300    3.26825000
 C                 -5.23798400   -0.44679000    1.64139700
 O                 -5.13366900    0.82569200    1.61558500
 O                 -4.38690900   -1.26581200    1.19356600
 Zn                -3.67365900    1.94611800    0.97043000
 O                 -2.31424600    0.76045600    0.36301100
 H                 -1.47233300    1.15020100    0.06776100
 H                  0.01380200    0.58224000    3.14382100
 H                  1.36909800   -0.33644100    3.82953400
 C                 10.15109600    1.80300800   -0.22763300
 C                  8.83864500    2.12921100    0.09527300
 C                  7.95093200    1.13080600    0.52631900
 C                  8.39328400   -0.19412000    0.62932600
 C                  9.71709000   -0.50608000    0.30075800
 C                 10.60144200    0.48136600   -0.12746700
 H                 10.82816200    2.58564300   -0.56024800
 H                  8.47300500    3.14891300    0.02294500
 H                  7.72481300   -0.98072900    0.96011400
 H                 10.05114100   -1.53725600    0.38407700
 H                 11.62717600    0.22931000   -0.38044000
 O                  6.68529300    1.55163000    0.81936100
 C                  5.72723400    0.59204200    1.25679700
 H                  6.08000700    0.10234200    2.17709700
 H                  5.60012200   -0.18783600    0.49082800
 C                  4.41328300    1.32250700    1.50219100
 H                  4.58369300    2.11087800    2.24704800
 C                  3.30691800    0.37481800    1.98220600
 H                  3.15546100   -0.42387600    1.24187200
 H                  4.11047800    1.82353600    0.57570500
 C                  0.54616800    3.73903800   -0.11054200
 C                  1.09415200    3.11105300    1.01299200
 C                  1.36545200    1.74003900    1.03072300
 C                  1.05670200    1.01263000   -0.13129800
 C                  0.51482100    1.63954100   -1.25491100
 C                  0.24784800    3.02287900   -1.27710800
 H                  0.35487400    4.80472000   -0.06016000
 H                  1.31325000    3.70901000    1.89504400
 H                  1.24548400   -0.05784900   -0.17095500
 H                  0.30743700    1.03308700   -2.13247300
 C                 -0.31585800    3.68336000   -2.54806100
 C                  0.70819300    3.51817700   -3.69727000
 H                  0.90936200    2.46344500   -3.91446800
 H                  0.32891500    3.98287700   -4.61564400
 H                  1.66180800    3.99533900   -3.44388700
 C                 -1.64699400    3.00405700   -2.94890700
 H                 -2.39856100    3.12282400   -2.15983500
 H                 -2.04465300    3.45989500   -3.86392400
 H                 -1.51949500    1.93300900   -3.14113300
 C                 -0.58849400    5.18698300   -2.35196100
 H                 -1.31924400    5.36683100   -1.55537900
 H                  0.32707900    5.74011500   -2.11282800
 H                 -0.99500500    5.61028800   -3.27737900
 C                  1.95604700    1.07145100    2.26497400
 H                  3.63092300   -0.12604600    2.90569600
 H                  2.14839700    1.86573300    3.00010700

72    
5TS22   SCF Done:  E(UM06) =  -1788.24954634
 C                  0.18003500   -1.03061200    2.27861900
 H                  0.21242200    0.00282700    2.62215200
 C                 -1.05816900   -1.53552800    1.77531400
 C                  0.13444100    2.55629000   -1.92065500
 C                  1.26842700    3.34885100   -1.74822200
 C                  2.35482700    2.81591600   -0.99248000
 C                  2.23169600    1.51513000   -0.44723300
 C                  0.11466900    1.27770000   -1.31991000
 C                  3.57725800    3.53347400   -0.76182300
 C                  3.33121600    0.93533400    0.29129000
 C                  4.52695100    1.66544200    0.49471200
 C                  4.60858500    2.98998600   -0.05237700
 C                  5.58868500    1.04780500    1.21949700
 C                  5.40647100   -0.25589100    1.68551100
 C                  4.17534600   -0.89270600    1.41910100
 H                  3.68390200    4.53408100   -1.16639700
 H                 -0.75828200    0.64656600   -1.45735500
 H                  5.51372200    3.56913500    0.09427000
 H                  3.99773800   -1.91393200    1.74679600
 C                  6.87262800    1.80543900    1.45640900
 H                  6.68552600    2.73888500    2.00112300
 H                  7.59155000    1.22376800    2.03445900
 H                  7.35125400    2.07721600    0.50749100
 C                  6.46140800   -1.01856700    2.45323400
 H                  7.38464000   -1.13482800    1.87338000
 H                  6.72541300   -0.51674000    3.39176800
 H                  6.10300500   -2.02065500    2.70547100
 C                  1.37135500    4.73083200   -2.34583300
 H                  0.46129000    5.01189900   -2.87677900
 H                  1.55150100    5.48554200   -1.57058600
 H                  2.20450700    4.79316700   -3.05682800
 C                 -1.07491900    2.98409100   -2.71944200
 H                 -1.55501600    3.87077500   -2.28746900
 H                 -0.80932100    3.22633800   -3.75501900
 H                 -1.81697100    2.18156400   -2.75055400
 N                  1.10772700    0.76545500   -0.60340000
 N                  3.17427400   -0.32811900    0.75821900
 Fe                 1.19652900   -1.21494700    0.44903700
 Br                -2.43925100   -1.37691200   -2.76561000
 C                  2.35642200   -4.65114500   -1.35213400
 H                  2.80639500   -4.39173800   -2.31445600
 H                  1.46462100   -5.25467300   -1.56117800
 H                  3.04973700   -5.24334400   -0.75115500
 C                  1.93476500   -3.40041300   -0.61364900
 O                  1.36940300   -2.45616900   -1.27995700
 O                  2.10234400   -3.28873200    0.63135100
 Zn                -1.21818200   -2.07108600   -0.73447500
 H                  0.76959800   -1.72524400    2.88019200
 C                 -2.29353400   -0.72320800    1.68285700
 C                 -3.55031200   -1.35993700    1.67494800
 C                 -2.29012700    0.68029100    1.67796500
 C                 -4.73113000   -0.63029000    1.66238900
 H                 -3.59444500   -2.44737300    1.67565000
 C                 -3.48092300    1.40782100    1.65740300
 H                 -1.34707200    1.21944500    1.68773000
 C                 -4.73258500    0.77754700    1.64880800
 H                 -5.67288100   -1.17209100    1.65931700
 H                 -3.41707600    2.49071200    1.65240900
 C                 -6.06338600    1.54849100    1.62774200
 C                 -5.85519200    3.07471300    1.60905400
 H                 -6.82779100    3.57969600    1.59364900
 H                 -5.31575700    3.42434600    2.49704600
 H                 -5.30067700    3.39892400    0.72089700
 C                 -6.88542600    1.19052500    2.88944900
 H                 -7.84462200    1.72313000    2.88417400
 H                 -7.10036000    0.11819000    2.94405900
 H                 -6.34574300    1.47019800    3.80170600
 C                 -6.86741800    1.15588700    0.36487600
 H                 -6.31162600    1.40379100   -0.54635200
 H                 -7.08567400    0.08342500    0.33808700
 H                 -7.82406100    1.69268700    0.34003200
 H                 -1.24032400   -2.59430800    1.93049300

72   
5TS23   SCF Done:  E(UM06) =  -1788.25076279 
 C                 -0.13533600    3.00549700    2.48831400
 C                 -0.92525000    3.73102000    1.59367500
 C                 -1.75014300    3.00743000    0.68550700
 C                 -1.72588400    1.59302300    0.72496700
 C                 -0.19215900    1.59780200    2.43888100
 C                 -2.61076700    3.63839000   -0.27569000
 C                 -2.55307400    0.82701000   -0.17400000
 C                 -3.39317200    1.47563500   -1.10750300
 C                 -3.39047800    2.91102500   -1.12724000
 C                 -4.19029100    0.67689300   -1.97699200
 C                 -4.11614200   -0.71297300   -1.85448600
 C                 -3.24439000   -1.25384900   -0.88840700
 H                 -2.63881900    4.72110400   -0.32742100
 H                  0.40487100    1.01199500    3.13327000
 H                 -4.02122000    3.43006900   -1.84037400
 H                 -3.15939800   -2.32913800   -0.75780700
 C                 -5.07808700    1.33936500   -3.00126300
 H                 -4.48110800    1.92153600   -3.71391300
 H                 -5.65752500    0.61271300   -3.57179900
 H                 -5.78491300    2.03102000   -2.52714000
 C                 -4.91337400   -1.66305700   -2.71725900
 H                 -5.99319300   -1.50504600   -2.61032600
 H                 -4.66643200   -1.54622400   -3.77891300
 H                 -4.70203100   -2.70044900   -2.44273900
 C                 -0.92420500    5.23998800    1.57105400
 H                 -0.26116900    5.66066400    2.32799600
 H                 -0.59687500    5.61868800    0.59497500
 H                 -1.92977700    5.63951500    1.75095200
 C                  0.77374900    3.65631500    3.50529000
 H                  1.53833300    4.28041700    3.02772700
 H                  0.21668200    4.29592800    4.20005600
 H                  1.29212600    2.89922300    4.10123300
 N                 -0.94241600    0.90226900    1.59350600
 N                 -2.47992200   -0.52343300   -0.08456100
 Fe                -1.14192500   -1.29956400    1.50953700
 C                  1.39118200   -2.16792900    0.98852300
 C                  0.74071600   -1.98873200    2.24706900
 C                 -3.88895300   -3.73934900    3.13713600
 H                 -4.39784800   -4.33826100    2.37743100
 H                 -4.61264900   -3.17735000    3.73181000
 H                 -3.35678200   -4.42817500    3.80456900
 C                 -2.88217100   -2.80694200    2.49415300
 O                 -2.26274500   -3.17687600    1.44402300
 O                 -2.64055200   -1.67595300    3.02383800
 Zn                 0.30863000   -1.19487200   -1.01318600
 Br                 0.16142000    0.09798700   -3.09312800
 H                  0.37369700   -2.90036500    2.72219600
 H                  1.16642600   -1.26659700    2.94294700
 C                  2.65560800   -1.49659700    0.59797600
 C                  3.49546600   -2.09997300   -0.35994300
 C                  3.11232400   -0.30807000    1.18814100
 C                  4.71736000   -1.53889700   -0.70607600
 H                  3.17787700   -3.02474000   -0.83801600
 C                  4.33702400    0.25502000    0.82900700
 H                  2.50146800    0.19455600    1.93175300
 C                  5.17341300   -0.34023000   -0.12566300
 H                  5.32735400   -2.04672700   -1.44784900
 H                  4.63665200    1.17809300    1.31324300
 C                  6.52791800    0.25501600   -0.54586400
 C                  6.84880700    1.56428500    0.19995600
 H                  6.90698400    1.41332600    1.28418900
 H                  7.81969700    1.94918100   -0.13213500
 H                  6.10070100    2.34007300    0.00046400
 C                  6.50834200    0.55814400   -2.06354800
 H                  6.32724800   -0.34384100   -2.65715300
 H                  5.72199900    1.28085800   -2.30885600
 H                  7.47085400    0.97899300   -2.38021800
 C                  7.65469400   -0.76149700   -0.24129900
 H                  8.62748500   -0.35393300   -0.54314200
 H                  7.69875600   -0.98992200    0.82987200
 H                  7.50848100   -1.70479400   -0.77796500
 H                  1.26988700   -3.14893400    0.53617800

72    
5TS24   SCF Done:  E(UM06) =  -1788.26153723 
 C                  1.46177400    2.91737900    0.46284600
 C                  0.33140400    3.73575800    0.49305900
 C                 -0.94669000    3.11222200    0.56925400
 C                 -1.01327700    1.69876700    0.60985100
 C                  1.28156900    1.51937100    0.50294200
 C                 -2.18029800    3.84679500    0.60543000
 C                 -2.29201100    1.03854900    0.69947900
 C                 -3.49150000    1.78830800    0.73287000
 C                 -3.38936800    3.21904200    0.68002900
 C                 -4.73092200    1.09116000    0.82033500
 C                 -4.70415400   -0.30473300    0.88738400
 C                 -3.45305800   -0.95100500    0.85331100
 H                 -2.14831500    4.93008500    0.56900800
 H                  2.14710400    0.86491200    0.47577500
 H                 -4.29536100    3.81446500    0.70003400
 H                 -3.38764100   -2.03349000    0.91579600
 C                 -6.02703500    1.86362100    0.83664700
 H                 -6.13815900    2.46176300   -0.07587000
 H                 -6.89383900    1.20578400    0.90725400
 H                 -6.06480100    2.55743000    1.68555200
 C                 -5.95014800   -1.15403400    0.98231600
 H                 -6.55084900   -0.90544100    1.86517500
 H                 -6.59018800   -1.02812400    0.10110800
 H                 -5.68817100   -2.21382900    1.04844800
 C                  0.43453600    5.24098900    0.44993600
 H                  1.47078300    5.57841100    0.40828100
 H                 -0.08347900    5.64776700   -0.42730900
 H                 -0.02683400    5.69473300    1.33562000
 C                  2.87181900    3.45445100    0.38678000
 H                  3.02626100    4.06505500   -0.51077100
 H                  3.11711700    4.07920700    1.25411300
 H                  3.59182200    2.63238800    0.35473900
 N                  0.09898900    0.91620000    0.56485100
 N                 -2.28994300   -0.31712800    0.74896400
 Fe                -0.26462800   -1.23579300    0.78802200
 C                  0.53018300   -2.81543800   -1.01065300
 H                  0.89998100   -2.71242800   -2.02865100
 C                  1.41803300   -2.54529000    0.06303800
 C                 -0.97102800   -3.08716100    4.29937300
 H                 -1.80541000   -3.78834500    4.23032600
 H                 -1.15804000   -2.34502400    5.08048700
 H                 -0.06938100   -3.64332300    4.58310800
 C                 -0.72781900   -2.40101200    2.97045000
 O                 -1.19684700   -2.90174900    1.89901500
 O                 -0.02909700   -1.33680600    2.93539500
 Zn                -1.13745300   -1.27155500   -1.77726400
 Br                -2.71962500   -0.56784300   -3.46986700
 H                 -0.16435700   -3.64120400   -0.88297200
 C                  2.65433200   -1.78436900   -0.06025900
 C                  3.54825600   -1.69952700    1.03443400
 C                  3.04118700   -1.10804500   -1.23802600
 C                  4.75544000   -1.02178200    0.93795100
 H                  3.28156000   -2.18944600    1.96829900
 C                  4.25517900   -0.42328700   -1.32141500
 H                  2.39508600   -1.12576700   -2.11151300
 C                  5.15525400   -0.36910900   -0.24664200
 H                  5.40918800   -1.01061800    1.80639600
 H                  4.49953800    0.06240900   -2.26043300
 C                  6.53447200    0.30829900   -0.33199400
 C                  6.69161300    1.35284100    0.79837600
 H                  6.57789800    0.90471300    1.79084000
 H                  7.68549200    1.81539100    0.75537400
 H                  5.94543800    2.15064000    0.70444800
 C                  7.63526000   -0.76983600   -0.17629700
 H                  7.56129000   -1.52069400   -0.97108400
 H                  8.63201200   -0.31373600   -0.22888800
 H                  7.55473600   -1.29160000    0.78338800
 C                  6.75134600    1.02594000   -1.67821800
 H                  6.71712900    0.32843100   -2.52256700
 H                  6.00000400    1.80572100   -1.85002200
 H                  7.73649700    1.50636800   -1.68827800
 H                  1.30481500   -3.14909200    0.96198600

72    
5TS25   SCF Done:  E(UM06) =  -1788.26394747
 C                 -0.55531900    0.27569700   -2.44764600
 C                 -1.90628500   -0.17852000   -2.52703000
 H                 -2.60503800    0.45760300   -3.06188400
 H                 -2.07928600   -1.24124400   -2.68904800
 C                 -0.09556500   -1.89198700    2.71260000
 C                  1.13199500   -1.39459600    3.14800100
 C                  1.61336800   -0.18525000    2.56582800
 C                  0.83287600    0.45043000    1.57053100
 C                 -0.78511300   -1.17883500    1.70871400
 C                  2.85778500    0.42406800    2.94343200
 C                  1.28667000    1.69123300    0.98357200
 C                  2.51317900    2.27265200    1.38474200
 C                  3.28802800    1.59047000    2.38159700
 C                  2.91136800    3.50492800    0.78827500
 C                  2.06725700    4.08898300   -0.15891400
 C                  0.86607200    3.42250500   -0.48185500
 H                  3.47014900   -0.05661100    3.69820600
 H                 -1.74410200   -1.55508100    1.36304800
 H                  4.23402800    2.01492600    2.69918000
 H                  0.17277700    3.84510600   -1.20493500
 C                  4.21657300    4.14591100    1.19285800
 H                  5.06219600    3.47352500    1.00379200
 H                  4.40302900    5.07283900    0.64934000
 H                  4.22580600    4.38117900    2.26427200
 C                  2.37485900    5.39731800   -0.85045800
 H                  2.47695700    6.22275300   -0.13593600
 H                  3.30713800    5.34596600   -1.42549100
 H                  1.57313200    5.66125900   -1.54613900
 C                  1.94513000   -2.09747700    4.20757200
 H                  1.45214800   -3.00167200    4.56592700
 H                  2.93017900   -2.38636200    3.82081700
 H                  2.11670600   -1.44614200    5.07328100
 C                 -0.72584800   -3.15403200    3.25409900
 H                 -0.09648800   -4.03282500    3.06923600
 H                 -0.89319800   -3.09216500    4.33583500
 H                 -1.69505000   -3.33532900    2.78090400
 N                 -0.35320000   -0.05860900    1.14248500
 N                  0.48670200    2.27279000    0.05809200
 Fe                -1.26830500    1.10229100   -0.53424400
 Br                -4.72776400   -2.25356400    0.40742000
 C                 -3.94351300    4.13667000   -0.31192400
 H                 -3.91399300    4.53110900    0.70833200
 H                 -4.94398300    3.71597700   -0.46709600
 H                 -3.77659000    4.93823300   -1.03424300
 C                 -2.91701100    3.03687800   -0.47641700
 O                 -2.85501300    2.12055900    0.42231900
 O                 -2.15242400    3.00067700   -1.47960000
 Zn                -3.34456400   -0.56247500   -0.64998200
 C                  0.60024200   -0.59200200   -2.23001000
 C                  1.90980800   -0.08664500   -2.40175800
 C                  0.50116900   -1.94503900   -1.84364200
 C                  3.03176300   -0.87980600   -2.20279500
 H                  2.03651800    0.94900200   -2.71219800
 C                  1.63513300   -2.73297500   -1.64221900
 H                 -0.47587200   -2.40011000   -1.70303700
 C                  2.93231000   -2.22951100   -1.81340200
 H                  4.01129900   -0.43504100   -2.36208000
 H                  1.48710400   -3.76782800   -1.35086800
 C                  4.20193700   -3.07310300   -1.60745900
 C                  3.88142800   -4.51619800   -1.17371000
 H                  3.28555700   -5.04457800   -1.92638400
 H                  4.81219300   -5.07844900   -1.03486500
 H                  3.33314000   -4.54395600   -0.22476400
 C                  5.08257700   -2.42700400   -0.51078800
 H                  5.37843600   -1.40662700   -0.77717400
 H                  4.54476500   -2.37914800    0.44361300
 H                  5.99906900   -3.01104800   -0.35772500
 C                  5.00422800   -3.13577700   -2.92963600
 H                  5.91890700   -3.72771000   -2.79785800
 H                  4.40979100   -3.59956600   -3.72490700
 H                  5.29865300   -2.13831000   -3.27315000
 H                 -0.34909200    1.25669000   -2.87463700

72    
5IN26   SCF Done:  E(UM06) =  -1788.26927007
 C                  0.71932100    1.19878200    0.16309400
 H                  0.72003500    0.71716000    1.15315800
 C                  1.93765100    0.75567700   -0.67299300
 C                 -2.76536500   -2.87038100    1.53456200
 C                 -4.01096700   -2.39564600    1.94684700
 C                 -4.38608800   -1.06975800    1.57595400
 C                 -3.48152800   -0.30061500    0.80821700
 C                 -1.94075600   -2.01410600    0.77001600
 C                 -5.63733500   -0.46812600    1.94318700
 C                 -3.82004000    1.04758500    0.41759000
 C                 -5.06011300    1.61376000    0.79738300
 C                 -5.95845700    0.80612300    1.57381800
 C                 -5.35269300    2.94955900    0.39354600
 C                 -4.39993100    3.63934300   -0.35922700
 C                 -3.19648300    2.97562100   -0.67833500
 H                 -6.34509700   -1.04196300    2.53135600
 H                 -0.96649600   -2.36702000    0.43977600
 H                 -6.91472000    1.21958500    1.87461300
 H                 -2.43627100    3.48921200   -1.26201400
 C                 -6.66685200    3.58025000    0.78365800
 H                 -6.78207200    3.60850800    1.87400900
 H                 -6.75645600    4.60247300    0.41470600
 H                 -7.51288600    3.00691700    0.38535800
 C                 -4.59471300    5.05661600   -0.84640500
 H                 -5.47059400    5.14643900   -1.49964900
 H                 -4.73301200    5.75770400   -0.01492900
 H                 -3.72357800    5.39160800   -1.41679900
 C                 -4.95430900   -3.24193500    2.76604200
 H                 -4.54321800   -4.23180600    2.96604300
 H                 -5.17088700   -2.76952700    3.73218400
 H                 -5.91322500   -3.37708400    2.25092300
 C                 -2.24787300   -4.25224400    1.86004500
 H                 -2.17392700   -4.41166400    2.94238700
 H                 -2.90229600   -5.03440800    1.45712900
 H                 -1.25191800   -4.40011900    1.43342700
 N                 -2.27392900   -0.77933900    0.41397500
 N                 -2.90423200    1.73446600   -0.31344300
 Fe                -1.03689400    0.65287700   -0.72098700
 Br                 1.55043800   -3.41098900   -0.41693600
 C                 -0.95041700   -0.79496000   -4.81135900
 H                 -0.27885500   -1.45620700   -5.36051200
 H                 -0.96977000    0.19259800   -5.28513000
 H                 -1.97138000   -1.18971800   -4.84444900
 C                 -0.50824400   -0.65377200   -3.36651900
 O                  0.52518600   -1.26368000   -2.99430400
 O                 -1.24536600    0.08779500   -2.62421100
 Zn                 1.58802000   -1.15210600   -1.20297400
 H                  0.74613000    2.28748500    0.35678800
 C                  3.30838600    0.96338900   -0.08419200
 C                  4.42634800    1.12309800   -0.92697600
 C                  3.55776000    1.01032800    1.29436300
 C                  5.70707000    1.30929500   -0.42036700
 H                  4.28040500    1.10061700   -2.00656700
 C                  4.84742600    1.19548700    1.80208400
 H                  2.73139400    0.90519500    1.99150600
 C                  5.95791000    1.34928900    0.96380500
 H                  6.52908500    1.42918600   -1.12247200
 H                  4.97099400    1.22109900    2.88014500
 C                  7.39064300    1.55716700    1.48571000
 C                  7.45828500    1.56269800    3.02481800
 H                  8.49532600    1.70727800    3.35033100
 H                  6.85962800    2.37360300    3.45567400
 H                  7.10609800    0.61608300    3.45036200
 C                  7.93600900    2.91312000    0.97691300
 H                  8.96286600    3.07383900    1.33018300
 H                  7.94801300    2.95995300   -0.11721400
 H                  7.31737900    3.74262600    1.33888000
 C                  8.30128200    0.41712600    0.97013800
 H                  7.94560600   -0.55698100    1.32492000
 H                  8.32743800    0.38251800   -0.12414200
 H                  9.33071300    0.55543200    1.32516800
 H                  1.91186400    1.26696700   -1.64560400

72    
5IN27  SCF Done:  E(UM06) =  -1788.25977235
 C                  2.67367000   -1.42067300    3.52716900
 C                  3.56893400   -2.07702500    2.68010800
 C                  3.72091800   -1.58911200    1.34936700
 C                  2.95052300   -0.47238100    0.94903600
 C                  1.96762900   -0.30779300    3.01947700
 C                  4.61717800   -2.16760300    0.38742200
 C                  3.06652900    0.04965000   -0.39246600
 C                  3.96901700   -0.53144600   -1.31245600
 C                  4.73858600   -1.66248400   -0.87487700
 C                  4.06410000    0.03092200   -2.61909100
 C                  3.26480000    1.13425400   -2.92679300
 C                  2.39544700    1.62956800   -1.93113400
 H                  5.21416000   -3.02719300    0.67188300
 H                  1.27282700    0.22983200    3.66060300
 H                  5.42943500   -2.13137900   -1.56693100
 H                  1.77340300    2.49978900   -2.12218200
 C                  5.01437700   -0.56895800   -3.62610500
 H                  4.75335100   -1.61327600   -3.83699700
 H                  5.00352600   -0.02721200   -4.57250800
 H                  6.04490600   -0.56262300   -3.25058000
 C                  3.28477200    1.82228100   -4.27227100
 H                  4.27720100    2.22297600   -4.51087300
 H                  3.00349900    1.13948700   -5.08264400
 H                  2.58042500    2.65898000   -4.28624600
 C                  4.36573200   -3.27472500    3.13681300
 H                  4.14764600   -3.54067600    4.17178900
 H                  4.14868300   -4.15191700    2.51513500
 H                  5.44362100   -3.08493800    3.06212700
 C                  2.42632200   -1.84144800    4.95751300
 H                  2.03416000   -2.86361200    5.01861900
 H                  3.34249700   -1.80558400    5.55871800
 H                  1.69579600   -1.18001100    5.43236700
 N                  2.08795700    0.15549900    1.78481400
 N                  2.28487700    1.10957900   -0.71523300
 Fe                 0.88893400    1.82961000    0.84199000
 C                 -1.85108800    0.79989300   -0.22128700
 C                 -1.10198000    1.26999800    1.03863500
 C                  1.98281500    5.68091900    1.27023600
 H                  2.18200200    6.18187100    0.31998800
 H                  2.85170900    5.74940000    1.93008100
 H                  1.14746700    6.19466500    1.76151200
 C                  1.59894400    4.23211800    1.04337800
 O                  1.10392600    3.86939100   -0.06517400
 O                  1.75486700    3.39121800    1.99271200
 Zn                -0.93081100   -0.80309500   -0.93114300
 Br                 0.17469500   -2.70543300   -1.69042300
 H                 -1.62051700    2.16527800    1.42982100
 H                 -1.16764700    0.51632800    1.83911100
 C                 -3.32633900    0.48635900   -0.10472000
 C                 -4.20374600    0.75468000   -1.17118200
 C                 -3.88955300   -0.07407900    1.05024100
 C                 -5.56428200    0.47537700   -1.08356100
 H                 -3.81005500    1.20011600   -2.08404700
 C                 -5.25583600   -0.35506200    1.13489400
 H                 -3.25399200   -0.28459500    1.90614600
 C                 -6.13083000   -0.08982600    0.07304800
 H                 -6.19683100    0.71124900   -1.93585600
 H                 -5.63240800   -0.78625300    2.05676700
 C                 -7.64159900   -0.37747700    0.13414600
 C                 -8.06121200   -1.02154200    1.46978900
 H                 -7.84784800   -0.36705600    2.32275600
 H                 -9.14027200   -1.21503100    1.46456500
 H                 -7.55419100   -1.97887000    1.63802100
 C                 -8.03296200   -1.34508700   -1.00836800
 H                 -7.79740700   -0.92866800   -1.99349200
 H                 -7.50053600   -2.29852800   -0.91321500
 H                 -9.11030800   -1.55226500   -0.98286400
 C                 -8.42572500    0.94721100   -0.02689300
 H                 -9.50667700    0.76070000    0.00775200
 H                 -8.17575900    1.64894900    0.77714900
 H                 -8.20236700    1.43943700   -0.97958100
 H                 -1.72282400    1.53430500   -1.02732800

72    
5IN28   SCF Done:  E(UM06) =  -1788.27737982
 C                 -1.23128100    1.78566600   -2.49524800
 C                 -0.06848800    2.53232800   -2.69070000
 C                  1.15925600    2.01476300   -2.18409400
 C                  1.13902300    0.77113400   -1.51196400
 C                 -1.13201400    0.55170800   -1.81384900
 C                  2.42099900    2.68853200   -2.31521100
 C                  2.35826600    0.21561700   -0.97466300
 C                  3.58620500    0.90148500   -1.11937500
 C                  3.57413100    2.15992500   -1.81097400
 C                  4.76229100    0.31324500   -0.56929900
 C                  4.64884300   -0.91999000    0.07760300
 C                  3.37330600   -1.51769600    0.15822700
 H                  2.45793200    3.64489600   -2.82527000
 H                 -2.02108000   -0.05063100   -1.64692100
 H                  4.50301400    2.70666200   -1.92991500
 H                  3.24849400   -2.48864600    0.62979300
 C                  6.08570300    1.02706100   -0.69481200
 H                  6.05067300    2.00500500   -0.19930500
 H                  6.90221900    0.45856300   -0.24829800
 H                  6.34030200    1.20625700   -1.74648000
 C                  5.82384300   -1.64388200    0.69358300
 H                  6.59829800   -1.87077000   -0.04862800
 H                  6.29412300   -1.05266900    1.48819600
 H                  5.50272600   -2.59234500    1.13366700
 C                 -0.08354200    3.85922200   -3.40990100
 H                 -1.08179300    4.12351800   -3.76054800
 H                  0.26274400    4.66651800   -2.75274700
 H                  0.58198000    3.84482600   -4.28164300
 C                 -2.59142100    2.23090100   -2.97901300
 H                 -2.88262700    3.19344600   -2.54222300
 H                 -2.62013000    2.34312600   -4.06954800
 H                 -3.35488400    1.49973400   -2.70060800
 N                  0.00136700    0.05251400   -1.34010400
 N                  2.26572900   -0.97633100   -0.33360300
 Fe                 0.25966600   -1.88485600   -0.25236800
 C                 -0.16695700   -1.43610100    2.74113100
 H                 -0.81271600   -1.34892000    3.63049800
 C                 -0.91375300   -1.90677300    1.49076400
 C                  0.58090200   -5.34277900   -2.28762400
 H                  1.35048100   -6.00540100   -1.88718000
 H                  0.78774300   -5.12226200   -3.34008900
 H                 -0.39186700   -5.84553200   -2.24855100
 C                  0.50944500   -4.05103500   -1.49825400
 O                  1.23765300   -3.87895200   -0.47511200
 O                 -0.30042900   -3.13929900   -1.87912100
 Zn                 0.73253600    0.30183100    2.58190200
 Br                 1.84050200    2.34004100    2.47231000
 H                  0.63153700   -2.14396200    2.99318200
 C                 -2.21480200   -1.25302500    1.19250200
 C                 -3.12945800   -1.86542200    0.30008300
 C                 -2.62498900   -0.01831200    1.72878900
 C                 -4.35100700   -1.28589500   -0.01624300
 H                 -2.86310000   -2.82123800   -0.14779300
 C                 -3.85356100    0.56700500    1.39911200
 H                 -1.99596800    0.49556700    2.45216200
 C                 -4.75693600   -0.04863800    0.52675800
 H                 -5.01251000   -1.81958900   -0.69500800
 H                 -4.10334400    1.51608900    1.86296900
 C                 -6.14348800    0.53006000    0.19311600
 C                 -6.29575400    0.70276600   -1.33659900
 H                 -6.15810100   -0.24315400   -1.87105600
 H                 -7.29546600    1.08192400   -1.58413100
 H                 -5.56025600    1.41828200   -1.72335600
 C                 -7.23728500   -0.44057700    0.70136700
 H                 -7.16365100   -0.57539800    1.78648800
 H                 -8.23750700   -0.05062900    0.47263000
 H                 -7.14813000   -1.42834100    0.23675500
 C                 -6.37852100    1.90307300    0.85128000
 H                 -6.34237200    1.84220300    1.94481000
 H                 -5.63584700    2.64169600    0.52730000
 H                 -7.36871700    2.28346800    0.57436100
 H                 -1.06840200   -2.99585800    1.56099200

72    
5IN29  SCF Done:  E(UM06) =  -1788.27786374
 C                 -0.89641000    0.20993500   -2.40173600
 C                 -2.41603700    0.08088200   -2.61053600
 H                 -2.77904700    0.95943000   -3.15895200
 H                 -2.67780100   -0.80256400   -3.21151400
 C                 -0.31736200   -0.54597800    3.20809400
 C                  1.03262200   -0.44295700    3.54861900
 C                  1.90151300    0.26417800    2.66574900
 C                  1.35888800    0.81929500    1.48400500
 C                 -0.75157400    0.05278600    2.00554500
 C                  3.30499300    0.44705100    2.91068300
 C                  2.20092200    1.54880800    0.56599600
 C                  3.57838000    1.72061200    0.84017200
 C                  4.10160700    1.13888100    2.04460400
 C                  4.37048300    2.45885200   -0.08690700
 C                  3.74713400    2.98347300   -1.22131500
 C                  2.36624100    2.74779400   -1.39186500
 H                  3.74271300    0.02451400    3.80854200
 H                 -1.79988500   -0.00216800    1.72578800
 H                  5.15589000    1.25263400    2.27188500
 H                  1.85398900    3.14707400   -2.26409600
 C                  5.84341800    2.65771100    0.17532000
 H                  6.36487800    1.69534900    0.24596500
 H                  6.32508500    3.23768100   -0.61269100
 H                  6.00822400    3.18386300    1.12357000
 C                  4.47715500    3.78903600   -2.27123500
 H                  4.92694700    4.69607200   -1.85039500
 H                  5.28254400    3.21197200   -2.74083400
 H                  3.79086700    4.10068800   -3.06401400
 C                  1.58214600   -1.05361700    4.81458200
 H                  0.80683600   -1.55525000    5.39444800
 H                  2.36111200   -1.79261300    4.59010100
 H                  2.03725400   -0.29007400    5.45739100
 C                 -1.34021900   -1.26507900    4.05680600
 H                 -1.08285900   -2.32236900    4.19077300
 H                 -1.42593600   -0.81910100    5.05497000
 H                 -2.32705900   -1.22358400    3.58730100
 N                  0.04424700    0.70421800    1.16651600
 N                  1.61351500    2.05814500   -0.54654700
 Fe                -0.50211800    1.47559600   -0.79837000
 Br                -4.75761500   -0.87837200    0.80716500
 C                 -3.55952600    4.15062200   -0.19677200
 H                 -4.03300100    4.06583200    0.78567400
 H                 -4.33596200    3.96100200   -0.94753700
 H                 -3.15890100    5.15532400   -0.34217600
 C                 -2.47384600    3.10812300   -0.33630300
 O                 -2.72449100    1.90007900    0.00607900
 O                 -1.33376400    3.42736400   -0.78385600
 Zn                -3.45983100    0.06707400   -0.92395200
 C                 -0.13783200   -1.02621700   -2.08155300
 C                  1.24725800   -1.11411400   -2.36305700
 C                 -0.70745000   -2.15965500   -1.46697500
 C                  1.99912600   -2.23403600   -2.03351000
 H                  1.73267800   -0.27886300   -2.86648500
 C                  0.05546700   -3.28266100   -1.13349600
 H                 -1.77373100   -2.18112000   -1.25805300
 C                  1.42829200   -3.35561300   -1.40065100
 H                  3.05704400   -2.23868600   -2.28724800
 H                 -0.45389800   -4.11906900   -0.66518800
 C                  2.29736100   -4.57773400   -1.05866300
 C                  1.49234900   -5.69261700   -0.36361100
 H                  0.68092400   -6.06486500   -0.99906100
 H                  2.14978300   -6.54026800   -0.13651400
 H                  1.05390400   -5.34998900    0.58087500
 C                  3.44313000   -4.15160900   -0.10954200
 H                  4.08202200   -3.38617500   -0.56339300
 H                  3.04186900   -3.73986600    0.82416400
 H                  4.07806100   -5.01122100    0.14127300
 C                  2.90472600   -5.16347000   -2.35623500
 H                  3.53490400   -6.03344400   -2.13058200
 H                  2.11489100   -5.48461500   -3.04482900
 H                  3.52492400   -4.42910800   -2.88130200
 H                 -0.42876900    0.70672300   -3.26730600

93    
4TS26  SCF Done:  E(UM06) =  -2212.87368313
 C                 -9.92901200   -1.74186400   -0.79428100
 C                 -8.66527100   -1.70936000   -0.21573900
 C                 -7.60599200   -1.06182200   -0.87174100
 C                 -7.82968400   -0.44856100   -2.11139000
 C                 -9.10731200   -0.49018000   -2.68025700
 C                -10.16069600   -1.13208600   -2.03296000
 H                -10.73995900   -2.24616200   -0.27489800
 H                 -8.46841700   -2.17614900    0.74454300
 H                 -7.02722100    0.05870100   -2.63463300
 H                 -9.27088400   -0.01060500   -3.64219200
 H                -11.14902100   -1.15813000   -2.48275500
 O                 -6.40624800   -1.08727200   -0.22299700
 C                 -5.28263400   -0.44730400   -0.82510200
 H                 -5.49703600    0.62078900   -0.97838500
 H                 -5.08235600   -0.89374800   -1.81088800
 C                 -4.08697500   -0.62928600    0.10049200
 H                 -4.32956400   -0.19373900    1.07823400
 C                 -2.80882700    0.00928200   -0.45941600
 H                 -2.58371300   -0.42241100   -1.44676600
 H                 -3.93254600   -1.70385600    0.26538900
 C                  0.14112500    3.97340700   -1.49276100
 C                  0.09027900    2.58069700   -1.38890300
 C                 -0.27757900    1.93370400   -0.19609600
 C                 -0.60807000    2.77214000    0.88906600
 C                 -0.56481800    4.15655900    0.78042500
 C                 -0.18313900    4.80167400   -0.41139300
 H                  0.42830000    4.40697100   -2.44541800
 H                  0.32704700    1.97811900   -2.26414400
 H                 -0.89351000    2.32835700    1.83965800
 H                 -0.82799200    4.74831900    1.65349800
 C                 -0.13771900    6.33777400   -0.47929200
 C                 -1.54017800    6.91311600   -0.16726700
 H                 -1.88897400    6.61758200    0.82763100
 H                 -1.52118800    8.00976100   -0.20156400
 H                 -2.27891100    6.56273700   -0.89743800
 C                  0.87459300    6.87064100    0.56319100
 H                  1.88283900    6.49263500    0.35780300
 H                  0.90899300    7.96725300    0.53878300
 H                  0.60746800    6.56732000    1.58077100
 C                  0.29014300    6.85089900   -1.86748700
 H                  1.29431000    6.50405900   -2.13782000
 H                 -0.40531000    6.53180500   -2.65246700
 H                  0.30829100    7.94684900   -1.86721000
 C                 -0.29712400    0.44025000   -0.09373000
 C                 -1.58880700   -0.18319200    0.46229200
 H                 -1.43504000   -1.25915500    0.62097700
 C                  1.41282100   -4.64874100    0.15835100
 C                  2.00445300   -4.87643400   -1.08472600
 C                  2.51091500   -3.75592400   -1.80730300
 C                  2.38288500   -2.46741100   -1.23477700
 C                  1.34116800   -3.31798800    0.62727800
 C                  3.15495000   -3.86572700   -3.08627800
 C                  2.89794100   -1.30828300   -1.92912800
 C                  3.54535700   -1.45271300   -3.17945000
 C                  3.64871000   -2.77213100   -3.73688000
 C                  4.06401700   -0.28668000   -3.81646800
 C                  3.91536100    0.94224700   -3.17171300
 C                  3.24760600    0.96791900   -1.92701100
 H                  3.25672300   -4.84392900   -3.54342400
 H                  0.88621900   -3.11421700    1.59411800
 H                  4.13394800   -2.90260400   -4.69794300
 H                  3.11731600    1.90547300   -1.39488800
 C                  4.75993200   -0.40723900   -5.15050000
 H                  4.09117700   -0.83403400   -5.90800900
 H                  5.10513700    0.55892700   -5.52006100
 H                  5.63252300   -1.06841000   -5.08241600
 C                  4.43195100    2.24507200   -3.73753700
 H                  5.51897500    2.22559700   -3.88004200
 H                  3.97897300    2.47649100   -4.70898600
 H                  4.20337000    3.07379200   -3.06147400
 C                  2.12325800   -6.26342100   -1.66819500
 H                  1.68893900   -7.02017700   -1.01411300
 H                  1.61409300   -6.32948900   -2.63746500
 H                  3.17331200   -6.53225600   -1.83675400
 C                  0.84997300   -5.75035400    1.02616400
 H                  0.04147300   -6.29372600    0.52274000
 H                  1.61705600   -6.48424100    1.30003400
 H                  0.44274500   -5.33963100    1.95441200
 N                  1.79818900   -2.26320600   -0.02899800
 N                  2.74734400   -0.10293600   -1.32848500
 Fe                 1.59933400   -0.06667300    0.59309400
 Br                 0.10762100   -0.79121300    5.09125500
 C                  4.83262700    1.00891600    2.92431700
 H                  5.34606000    1.85830700    2.46949600
 H                  5.51868100    0.16465900    3.03895000
 H                  4.49367100    1.29090900    3.92831300
 C                  3.63327000    0.59768300    2.09860000
 O                  3.05935800   -0.52133600    2.36039800
 O                  3.18555000    1.34340300    1.18602500
 Zn                 0.79601600   -0.32021300    2.87355900
 H                 -1.82230200    0.23327400    1.45028100
 H                 -2.97139900    1.08322400   -0.62305500
 H                 -0.12721600    0.02007700   -1.10096600

93    
6TS26  SCF Done:  E(UM06) =  -2212.87209018
 C                 10.68265400   -0.71886500    0.53580000
 C                  9.39700600   -0.31273700    0.87468100
 C                  8.31192100   -0.64559300    0.04815000
 C                  8.53126700   -1.38925500   -1.11860100
 C                  9.83116000   -1.79052000   -1.44554700
 C                 10.91061700   -1.46200500   -0.62842100
 H                 11.51360800   -0.45240500    1.18402500
 H                  9.20229000    0.26590900    1.77249900
 H                  7.70818900   -1.65658200   -1.77130900
 H                  9.99131800   -2.36629400   -2.35373200
 H                 11.91614400   -1.77711800   -0.89170500
 O                  7.09267300   -0.20024900    0.46759000
 C                  5.94465800   -0.47813300   -0.33169900
 H                  5.81473000   -1.56603200   -0.43531900
 H                  6.07956800   -0.05920800   -1.34002200
 C                  4.73554300    0.14475400    0.35313000
 H                  4.65668500   -0.26888800    1.36734000
 C                  3.43420800   -0.10338300   -0.41951400
 H                  3.51795500    0.31705500   -1.43231300
 H                  4.91041900    1.22241100    0.46565300
 C                 -0.78415800   -2.76725600   -2.04448500
 C                 -0.28861300   -1.48221800   -1.85674800
 C                  0.43484300   -1.11897400   -0.69745600
 C                  0.64558200   -2.15003400    0.24399400
 C                  0.14641600   -3.43624000    0.04969300
 C                 -0.59431300   -3.78490700   -1.09150200
 H                 -1.32141700   -2.97830500   -2.96497400
 H                 -0.45475100   -0.73106200   -2.62697400
 H                  1.21096000   -1.93971800    1.14844100
 H                  0.34909700   -4.17933000    0.81452300
 C                 -1.11352300   -5.21216000   -1.33511500
 C                 -1.22754400   -6.01313500   -0.02146000
 H                 -1.86950700   -5.49982100    0.70486200
 H                 -1.66391200   -6.99822200   -0.22272000
 H                 -0.25256000   -6.18188900    0.44772100
 C                 -2.51385800   -5.18852000   -1.99025200
 H                 -2.49806600   -4.73738200   -2.98743500
 H                 -2.89318500   -6.21120000   -2.10494400
 H                 -3.22892000   -4.62587900   -1.37805600
 C                 -0.12893900   -5.94617700   -2.27811400
 H                 -0.03673900   -5.42296200   -3.23648800
 H                  0.87045200   -6.00112600   -1.83174200
 H                 -0.46975000   -6.96990700   -2.48017900
 C                  0.89176500    0.27587900   -0.49352700
 C                  2.19864500    0.50820400    0.27161400
 H                  2.35329800    1.58926100    0.38320100
 C                 -4.04096000    1.32760900   -2.62802500
 C                 -4.92792800    0.31191300   -2.26739400
 C                 -4.64719800   -0.44122500   -1.09061000
 C                 -3.48998000   -0.12249400   -0.34169500
 C                 -2.90424000    1.53836700   -1.81914400
 C                 -5.48091500   -1.51104200   -0.61718400
 C                 -3.19763200   -0.83240900    0.87857300
 C                 -4.03917400   -1.87811800    1.32383600
 C                 -5.18893900   -2.19874000    0.52547800
 C                 -3.70772300   -2.54701300    2.53782200
 C                 -2.57447000   -2.12587500    3.23709500
 C                 -1.81729500   -1.06039900    2.70403500
 H                 -6.36648200   -1.77974200   -1.18266300
 H                 -2.18984100    2.31523700   -2.08251500
 H                 -5.84803600   -2.99953900    0.84297200
 H                 -0.94033100   -0.69308200    3.23001400
 C                 -4.57753900   -3.67585500    3.03452900
 H                 -4.61845100   -4.49248800    2.30326800
 H                 -4.21224500   -4.09173400    3.97416200
 H                 -5.60814300   -3.33833600    3.19903400
 C                 -2.12283400   -2.75322500    4.53589600
 H                 -2.88554000   -2.66638800    5.31878700
 H                 -1.89760900   -3.81953100    4.41581600
 H                 -1.21605300   -2.26517800    4.90452300
 C                 -6.15971400    0.00391900   -3.08230500
 H                 -6.25117900    0.65945600   -3.94887200
 H                 -6.14163500   -1.03029500   -3.44740800
 H                 -7.06978700    0.11774400   -2.48089000
 C                 -4.23715100    2.21280900   -3.83697500
 H                 -4.24664200    1.63571300   -4.76916600
 H                 -5.18203900    2.76610600   -3.78366800
 H                 -3.43144300    2.94848600   -3.91154900
 N                 -2.62345200    0.85095300   -0.72064400
 N                 -2.10553800   -0.43607300    1.57092600
 Fe                -0.77251400    1.07398500    0.56113800
 Br                 0.04742500    5.83151900   -0.70331500
 C                 -1.13296500    3.39524200    4.00345900
 H                 -0.75912000    2.75236800    4.80320200
 H                 -2.15186700    3.72822400    4.21983300
 H                 -0.50231200    4.29098000    3.94675400
 C                 -1.10338200    2.70009500    2.65844900
 O                 -1.82346300    3.14245500    1.72257900
 O                 -0.31795300    1.69482600    2.48532800
 Zn                -0.42878600    3.52615500   -0.22318500
 H                  2.13400000    0.11756800    1.29695300
 H                  3.27976400   -1.18350900   -0.54681800
 H                  0.90926000    0.81111300   -1.44885300

93    
4TS27  SCF Done:  E(UM06) =  -2212.87333981
 C                  8.19655400    4.08475700   -1.52786300
 C                  7.06743600    3.30061700   -1.73627100
 C                  5.95204600    3.43358600   -0.89401300
 C                  5.98229900    4.35993800    0.15633700
 C                  7.12589400    5.14186400    0.35250500
 C                  8.23504800    5.01264100   -0.48044900
 H                  9.05272800    3.97255100   -2.18819200
 H                  7.01993800    2.57763900   -2.54491600
 H                  5.13173400    4.48074600    0.81730100
 H                  7.13918900    5.85919300    1.16926700
 H                  9.11764700    5.62508100   -0.32042800
 O                  4.89520000    2.61818400   -1.18007300
 C                  3.72896900    2.69228100   -0.36237300
 H                  3.31735900    3.71192500   -0.38536900
 H                  3.98971500    2.46006700    0.68142700
 C                  2.71362600    1.69123200   -0.89750200
 H                  2.47560500    1.95244400   -1.93677900
 C                  1.43208700    1.65175100   -0.05405000
 H                  1.68399200    1.38531500    0.98347000
 H                  3.18147800    0.69786800   -0.92214900
 C                 -3.35785800    3.13620100    1.59197300
 C                 -2.54956600    2.00543900    1.48142200
 C                 -1.72839200    1.79244100    0.35695600
 C                 -1.77339700    2.77420900   -0.65247500
 C                 -2.58300100    3.90134200   -0.53198000
 C                 -3.39709300    4.11886000    0.59119200
 H                 -3.96514200    3.24296100    2.48458700
 H                 -2.55975500    1.26310100    2.27651900
 H                 -1.17751600    2.65726400   -1.55267600
 H                 -2.57813700    4.62316300   -1.34449500
 C                 -4.27736900    5.37776000    0.67792600
 C                 -3.38467800    6.63987100    0.60689400
 H                 -2.81240400    6.68130400   -0.32579800
 H                 -3.99880500    7.54756100    0.66202900
 H                 -2.67056900    6.66132900    1.43842000
 C                 -5.27537500    5.39127800   -0.50508900
 H                 -5.92818900    4.51146000   -0.47580000
 H                 -5.90751500    6.28749600   -0.46368400
 H                 -4.76037400    5.38981500   -1.47139200
 C                 -5.08622700    5.43822400    1.98779400
 H                 -5.76785000    4.58560600    2.08559400
 H                 -4.43467700    5.45790300    2.86916600
 H                 -5.69401700    6.35031400    2.00509100
 C                 -0.87899600    0.55092500    0.26392600
 C                  0.39487500    0.64248500   -0.58681600
 H                  0.86850500   -0.34594700   -0.63438600
 C                 -0.11175800   -4.19633200   -2.75821300
 C                  1.15712800   -4.62168700   -2.36205300
 C                  1.64675500   -4.19312900   -1.09338500
 C                  0.82801300   -3.35735700   -0.29647400
 C                 -0.84142100   -3.36509300   -1.88056100
 C                  2.93239300   -4.56932300   -0.57565900
 C                  1.28554500   -2.91495500    0.99967100
 C                  2.55055000   -3.31794400    1.49037700
 C                  3.36174400   -4.15505600    0.65185900
 C                  2.95246400   -2.87834100    2.78595700
 C                  2.07099100   -2.07970800    3.51830700
 C                  0.83559300   -1.73536400    2.92961100
 H                  3.57767800   -5.20213400   -1.17503800
 H                 -1.82924900   -3.01575900   -2.16982100
 H                  4.33882500   -4.46733900    1.00379600
 H                  0.11825700   -1.12543100    3.47312900
 C                  4.29934200   -3.28490300    3.33217800
 H                  5.11047100   -2.94201600    2.67827200
 H                  4.47948600   -2.87287800    4.32569600
 H                  4.38376800   -4.37624700    3.40456300
 C                  2.37654900   -1.56351500    4.90548900
 H                  2.54660700   -2.38101300    5.61598800
 H                  3.27048100   -0.92865000    4.91733200
 H                  1.54291100   -0.96581000    5.28504300
 C                  2.00776900   -5.51063400   -3.23597300
 H                  1.49497600   -5.78732400   -4.15768300
 H                  2.94451800   -5.01143000   -3.51345000
 H                  2.27790500   -6.43671700   -2.71433400
 C                 -0.74093500   -4.57421100   -4.07896400
 H                 -0.13085900   -4.24388400   -4.92769500
 H                 -0.87236600   -5.65904200   -4.17104700
 H                 -1.72565400   -4.11045000   -4.18359100
 N                 -0.40444400   -2.95089100   -0.69825900
 N                  0.45279400   -2.11914300    1.71799000
 Fe                -1.51946100   -1.72635800    0.82297200
 Br                -3.30308600    0.05878500   -3.12811400
 C                 -4.11857600   -2.79672900    3.68964700
 H                 -4.03080000   -2.27963600    4.64710300
 H                 -4.01768700   -3.87737100    3.82850700
 H                 -5.11606900   -2.61326700    3.27341600
 C                 -3.07896500   -2.29757900    2.71006200
 O                 -2.90854400   -2.96611600    1.62139400
 O                 -2.41522600   -1.25185300    2.93439900
 Zn                -2.57003000   -0.41335600   -0.91589200
 H                  0.14843300    0.89586200   -1.62671400
 H                  0.98162800    2.65142300   -0.01340800
 H                 -0.61153600    0.27492600    1.29321600

93   
6TS27  SCF Done:  E(UM06) =  -2212.85977452
 C                  7.27615300    5.56834100   -1.18126100
 C                  6.31084300    4.59195900   -1.40025100
 C                  5.17314100    4.52912300   -0.57986800
 C                  5.01615200    5.45454200    0.46003800
 C                  5.99649700    6.43109000    0.66729700
 C                  7.12686400    6.49678100   -0.14429600
 H                  8.15115000    5.60669300   -1.82516400
 H                  6.40960100    3.86601100   -2.20155800
 H                  4.14444900    5.42646500    1.10371000
 H                  5.86445800    7.14588300    1.47572400
 H                  7.88159700    7.25948900    0.02414100
 O                  4.28597300    3.53536900   -0.87585300
 C                  3.10272200    3.41024700   -0.08896200
 H                  2.51911600    4.34122700   -0.13637500
 H                  3.37151100    3.23679800    0.96431600
 C                  2.29627500    2.24117000   -0.63924900
 H                  2.04150500    2.44967300   -1.68609500
 C                  1.02131800    1.97420300    0.17135600
 H                  1.28809700    1.75581300    1.21654300
 H                  2.93557900    1.34793500   -0.64345600
 C                 -4.04963000    2.43107400    1.70581000
 C                 -3.00268800    1.51634400    1.61951900
 C                 -2.14085200    1.48133700    0.50453900
 C                 -2.40070700    2.41302800   -0.52338900
 C                 -3.45085700    3.32332100   -0.42646800
 C                 -4.30462800    3.36400900    0.68767000
 H                 -4.67473500    2.40718900    2.59253800
 H                 -2.85326200    0.80058400    2.42442600
 H                 -1.78362300    2.42536000   -1.41661800
 H                 -3.60291200    4.01499100   -1.25103800
 C                 -5.45203500    4.38671700    0.74677300
 C                 -4.87532900    5.81960500    0.65098700
 H                 -4.31504200    5.97096700   -0.27755200
 H                 -5.68381700    6.56110200    0.67759500
 H                 -4.19724200    6.02537900    1.48748700
 C                 -6.41894600    4.14617700   -0.43768400
 H                 -6.85118800    3.14010400   -0.39071800
 H                 -7.24116700    4.87278700   -0.41565200
 H                 -5.91125900    4.24446800   -1.40280800
 C                 -6.26061500    4.28392500    2.05435100
 H                 -6.73045500    3.30012800    2.16672500
 H                 -5.63460500    4.46635700    2.93553500
 H                 -7.05993400    5.03411500    2.05518100
 C                 -1.05465600    0.47470700    0.42268900
 C                  0.19416600    0.79951200   -0.39499400
 H                  0.84545400   -0.08533100   -0.44119500
 C                  0.66711200   -3.91760300   -2.89172800
 C                  1.95544400   -4.22774100   -2.45766300
 C                  2.32182200   -3.87450500   -1.12426100
 C                  1.36624100   -3.22456800   -0.30986500
 C                 -0.20629400   -3.27216800   -1.98750800
 C                  3.61525200   -4.14463200   -0.56144500
 C                  1.70098100   -2.85738200    1.04555600
 C                  2.97885400   -3.14793000    1.57735000
 C                  3.92876000   -3.80141100    0.72209600
 C                  3.25343300   -2.78064800    2.92813200
 C                  2.24547000   -2.15624200    3.66637900
 C                  1.00783600   -1.91236900    3.03312500
 H                  4.36248700   -4.63714600   -1.17384000
 H                 -1.21101000   -3.01441600   -2.30887000
 H                  4.91807100   -4.02703300    1.10438400
 H                  0.19258500   -1.44140900    3.57643700
 C                  4.60873900   -3.07476600    3.52241300
 H                  5.40174000   -2.55869800    2.96736800
 H                  4.67632300   -2.76179400    4.56475600
 H                  4.83261500   -4.14752600    3.48126200
 C                  2.41465400   -1.72871300    5.10611500
 H                  2.63845400   -2.57975700    5.76012000
 H                  3.22831200   -1.00328500    5.22285700
 H                  1.49929000   -1.25975600    5.47814400
 C                  2.95465200   -4.91630400   -3.35420900
 H                  2.53686700   -5.13490800   -4.33724600
 H                  3.84617900   -4.29448400   -3.50166400
 H                  3.29034100   -5.86423700   -2.91616200
 C                  0.15842300   -4.22299900   -4.28081400
 H                  0.78922200   -3.76396300   -5.05029300
 H                  0.13127800   -5.30214800   -4.47522600
 H                 -0.85277400   -3.83017400   -4.41472400
 N                  0.11532500   -2.92818700   -0.74781400
 N                  0.74081300   -2.23854400    1.77527000
 Fe                -1.18606100   -1.89317700    0.78590200
 Br                -2.10050800   -0.16089000   -3.60159300
 C                 -3.80267100   -3.41892000    3.41550800
 H                 -3.81047200   -2.94614700    4.39958000
 H                 -3.62526100   -4.49429100    3.50653200
 H                 -4.78676300   -3.28666700    2.95040900
 C                 -2.75870900   -2.78892800    2.52410700
 O                 -2.41773500   -3.39846900    1.44532100
 O                 -2.24372800   -1.67002900    2.80441800
 Zn                -2.54079400   -0.80169300   -1.24413500
 H                 -0.07246600    1.01334100   -1.43699700
 H                  0.39586700    2.87573200    0.19568500
 H                 -0.78313300    0.16496200    1.44754000

93    
4IN30    SCF Done:  E(UM06) =  -2212.87945918
 C                 10.62347800   -3.77533900    1.53835300
 C                  9.49434700   -3.49335700    0.77776900
 C                  8.47581200   -2.68180000    1.30254400
 C                  8.60298600   -2.15845300    2.59574100
 C                  9.74560200   -2.45140000    3.34823500
 C                 10.75856000   -3.25599200    2.83129300
 H                 11.40447800   -4.40490600    1.11959200
 H                  9.37358500   -3.88750000   -0.22665700
 H                  7.82905200   -1.52956300    3.02069200
 H                  9.83518400   -2.04027600    4.35069500
 H                 11.64167800   -3.47745600    3.42359100
 O                  7.41053400   -2.46410200    0.47800900
 C                  6.33238600   -1.65517000    0.94407200
 H                  6.70083900   -0.65110700    1.20197400
 H                  5.89893200   -2.09711100    1.85384000
 C                  5.29133700   -1.57770500   -0.16493000
 H                  5.76416500   -1.15307300   -1.06013600
 C                  4.06880300   -0.74083100    0.23371200
 H                  3.60651000   -1.16973100    1.13544900
 H                  4.98245400   -2.59813000   -0.42713200
 C                  1.50372700    3.60834100    1.13957300
 C                  1.33961400    2.24694600    0.87233300
 C                  1.99366000    1.61467600   -0.19769800
 C                  2.83351600    2.42775400   -0.98394500
 C                  3.00140100    3.78312800   -0.71023300
 C                  2.34138100    4.41666200    0.35773300
 H                  0.96983600    4.03181600    1.98404700
 H                  0.68668100    1.65819800    1.51427900
 H                  3.36706900    1.99442000   -1.82677400
 H                  3.66755100    4.35716200   -1.34969800
 C                  2.56197100    5.91565100    0.62801800
 C                  4.05953900    6.17129300    0.92239300
 H                  4.69565400    5.86913500    0.08380200
 H                  4.23767800    7.23768500    1.10946300
 H                  4.38542800    5.61167400    1.80669600
 C                  2.14005300    6.73657100   -0.61411700
 H                  1.07729000    6.58815300   -0.83883100
 H                  2.30377500    7.80737300   -0.43982900
 H                  2.71223600    6.45323400   -1.50393300
 C                  1.74445200    6.41752100    1.83355900
 H                  0.66703200    6.29027800    1.67663900
 H                  2.01950400    5.89558000    2.75721700
 H                  1.93217900    7.48606500    1.98951800
 C                  1.76053600    0.15689500   -0.49834600
 C                  3.00923000   -0.66286100   -0.88063700
 H                  2.69977100   -1.68343600   -1.14362700
 C                 -3.44412800   -3.56729200   -1.39834900
 C                 -4.20712300   -4.10632200   -0.34138400
 C                 -4.77586500   -3.20834600    0.59422200
 C                 -4.55281000   -1.81553000    0.43909200
 C                 -3.26823100   -2.18123600   -1.46409500
 C                 -5.59389800   -3.61816300    1.70365700
 C                 -5.13049400   -0.87453500    1.33412700
 C                 -5.95805400   -1.29668400    2.40523000
 C                 -6.15476100   -2.71390100    2.55885600
 C                 -6.54958500   -0.32346200    3.24757200
 C                 -6.28956600    1.03705800    2.96982100
 C                 -5.44818100    1.35738200    1.90335300
 H                 -5.77713100   -4.67622400    1.85842400
 H                 -2.66788900   -1.75265600   -2.26275300
 H                 -6.77212400   -3.07201100    3.37598500
 H                 -5.22304400    2.39902000    1.68689900
 C                 -7.43514200   -0.74814400    4.39435600
 H                 -6.89663000   -1.39401500    5.09977700
 H                 -7.81264300    0.10660200    4.95785100
 H                 -8.30455600   -1.31736800    4.04060100
 C                 -6.87797600    2.16282200    3.78883500
 H                 -7.97473400    2.15603500    3.76631200
 H                 -6.57551800    2.10537400    4.84185200
 H                 -6.54831000    3.13332600    3.40550000
 C                 -4.42951100   -5.59316400   -0.19967200
 H                 -3.91382600   -6.15780400   -0.97762800
 H                 -4.06902200   -5.96173600    0.76897700
 H                 -5.49586800   -5.84602900   -0.26162100
 C                 -2.79598500   -4.42279500   -2.46294900
 H                 -2.09286400   -5.14658100   -2.03269200
 H                 -3.53818500   -4.99266900   -3.03573300
 H                 -2.23674000   -3.80198400   -3.16891600
 N                 -3.78533200   -1.30657700   -0.58322200
 N                 -4.85536200    0.45500000    1.09772700
 Fe                -3.53869600    0.72456300   -0.44807000
 Br                -0.30636500   -0.79319200   -4.01045400
 C                 -0.95126100    3.31289200   -2.17874000
 H                 -0.04038200    3.46342100   -1.58887500
 H                 -1.47922900    4.26077500   -2.29129600
 H                 -0.65371700    2.93729300   -3.16446800
 C                 -1.83012400    2.29723000   -1.50234900
 O                 -2.99596200    2.59888100   -1.10918100
 O                 -1.41952600    1.09214500   -1.31531700
 Zn                 0.32558700    0.06277800   -1.89156300
 H                  3.47644300   -0.25861500   -1.78884500
 H                  4.38657300    0.27499900    0.50475100
 H                  1.29842400   -0.30428900    0.38596000

93    
6IN30  SCF Done:  E(UM06) =  -2212.87169662
 C                  3.44358600   -3.74729000    1.05492900
 C                  4.22082500   -4.15171500   -0.07259700
 C                  4.68996200   -3.16289200   -0.95613300
 C                  4.37500800   -1.79010700   -0.70148300
 C                  3.18141600   -2.39930900    1.23379600
 C                  5.48387800   -3.41782000   -2.13185000
 C                  4.82393200   -0.75643100   -1.55043200
 C                  5.61370900   -1.03019600   -2.71068600
 C                  5.91531500   -2.42035400   -2.95223000
 C                  6.03817300    0.03557000   -3.52455200
 C                  5.65987000    1.36670000   -3.15515700
 C                  4.89355100    1.55040700   -2.02175700
 H                  5.75127200   -4.43894500   -2.37901800
 H                  2.59580400   -2.06683900    2.08808300
 H                  6.50856400   -2.68849500   -3.81916500
 H                  4.59322300    2.55175800   -1.72100000
 C                  6.87144200   -0.15689600   -4.76642500
 H                  6.35294500    0.22933300   -5.65434100
 H                  7.81865900    0.39445400   -4.69653700
 H                  7.11758300   -1.20088400   -4.96288100
 C                  6.07855500    2.56293800   -3.97361100
 H                  7.17079900    2.65747500   -4.03596600
 H                  5.70757900    2.50650000   -5.00564700
 H                  5.69344600    3.48945400   -3.53574200
 C                  4.50090000   -5.62132200   -0.26144300
 H                  3.56709500   -6.18689500   -0.38005900
 H                  5.12493200   -5.83445400   -1.12979500
 H                  5.00695400   -6.03975000    0.61813300
 C                  2.90664500   -4.74559700    2.05096600
 H                  2.25543200   -5.49051500    1.57497700
 H                  3.71199500   -5.30219600    2.54865200
 H                  2.32223000   -4.24432900    2.82856800
 N                  3.61231800   -1.42561400    0.40205400
 N                  4.46666900    0.54741200   -1.21670400
 Fe                 3.33572000    0.58395700    0.46526800
 C                -10.72258700   -3.10287000   -1.88252900
 C                 -9.62137500   -2.92751000   -1.05208800
 C                 -8.50190500   -2.21345100   -1.50810900
 C                 -8.50026800   -1.67849000   -2.80263200
 C                 -9.61623600   -1.86374400   -3.62603700
 C                -10.72896000   -2.57196200   -3.17780800
 H                -11.58262600   -3.65807200   -1.51685400
 H                 -9.59964300   -3.33280500   -0.04509400
 H                 -7.64692800   -1.12322500   -3.17479400
 H                 -9.60541700   -1.44482800   -4.62918000
 H                -11.59039100   -2.71040600   -3.82470000
 O                 -7.47286200   -2.09763400   -0.61877100
 C                 -6.29836800   -1.39217100   -1.01317900
 H                 -6.55395200   -0.35551600   -1.27905500
 H                 -5.85671400   -1.86679400   -1.90225600
 Br                 0.31270800   -1.14271000    4.25688200
 C                 -5.32034000   -1.42234300    0.15400400
 H                 -5.80591200   -0.97162600    1.02940000
 C                 -4.01004500   -0.68785000   -0.15934700
 H                 -4.22440900    0.35633100   -0.42369400
 H                 -3.53640600   -1.13895200   -1.04410100
 H                 -5.11555100   -2.46944400    0.41259400
 C                 -1.07752200    3.41090800   -0.89648900
 C                 -1.04398900    2.03835000   -0.63741900
 C                 -1.76474700    1.46372800    0.42153500
 C                 -2.53414400    2.34604700    1.20516400
 C                 -2.57288500    3.71322500    0.93911700
 C                 -1.84380600    4.28901700   -0.11712900
 H                 -0.49916600    3.78725100   -1.73375500
 H                 -0.44586300    1.39510500   -1.28061000
 H                 -3.11587200    1.95844200    2.03873900
 H                 -3.19141800    4.34311000    1.57368700
 C                 -1.91988800    5.80370700   -0.37892200
 C                 -3.38410200    6.20099200   -0.68450300
 H                 -4.05442600    5.95545300    0.14600300
 H                 -3.45869900    7.28049900   -0.86539900
 H                 -3.75252300    5.68023200   -1.57575600
 C                 -1.43379100    6.57266800    0.87295800
 H                 -0.39222100    6.32220700    1.10635900
 H                 -1.49201700    7.65520900    0.70485200
 H                 -2.03997600    6.34086800    1.75520100
 C                 -1.04767800    6.23455800   -1.57354700
 H                  0.01120300    6.00274800   -1.41021000
 H                 -1.36448700    5.75092700   -2.50464600
 H                 -1.12990500    7.31749900   -1.71986400
 C                 -1.67531000   -0.01254800    0.71196900
 H                 -1.20961100   -0.50309200   -0.15429000
 C                 -3.01219800   -0.72211400    1.01228400
 H                 -3.49113400   -0.28867800    1.90077200
 H                 -2.81074500   -1.77029900    1.27171900
 C                  1.05480100    2.95464600    2.73978600
 H                  0.13402900    3.21609500    2.20478700
 H                  1.61953000    3.86188000    2.95840200
 H                  0.77106900    2.45399900    3.67152000
 C                  1.86796500    2.02304500    1.89159000
 O                  1.46519900    0.82565800    1.64053700
 O                  2.97733200    2.38259600    1.38771800
 Zn                -0.33961400   -0.25781700    2.17702500

96    
4TS28    SCF Done:  E(UM06) =  -2289.272977 
 C                 11.04010600   -2.88891400    1.54449500
 C                  9.82537700   -2.83597100    0.87039500
 C                  8.74120700   -2.13654600    1.42478200
 C                  8.89075900   -1.49295600    2.66025100
 C                 10.11974000   -1.55565800    3.32602700
 C                 11.19764300   -2.24854600    2.77938700
 H                 11.87093500   -3.43374500    1.10328700
 H                  9.68631000   -3.32642700   -0.08819900
 H                  8.06747500   -0.94684500    3.10623500
 H                 10.22544600   -1.05240200    4.28395800
 H                 12.14781700   -2.29106200    3.30396300
 O                  7.59431400   -2.14398900    0.68675800
 C                  6.45050000   -1.45016400    1.18306100
 H                  6.69178900   -0.38643900    1.32742600
 H                  6.15835000   -1.86300400    2.16041600
 Br                 1.17029300    0.09379200   -4.09357100
 C                  5.32420700   -1.61361800    0.17134600
 H                  5.66238300   -1.22065000   -0.79637300
 C                  4.03617200   -0.90351600    0.60889400
 H                  4.23760800    0.16548700    0.76150100
 H                  3.71192800   -1.29696300    1.58430500
 H                  5.13500200   -2.68529400    0.02604000
 C                  0.74110400    3.14253200    1.23396300
 C                  0.74646800    1.75561000    1.08055400
 C                  1.58143400    1.10514600    0.15154200
 C                  2.40973800    1.94347700   -0.62395300
 C                  2.40712000    3.32872800   -0.46180000
 C                  1.57835600    3.97331200    0.47215400
 H                  0.08045100    3.57125700    1.98049900
 H                  0.09837700    1.15445700    1.71704600
 H                  3.07676700    1.50861000   -1.36250700
 H                  3.08231900    3.91622400   -1.07919900
 C                  1.63858300    5.50198800    0.64448400
 C                  3.06119800    5.90973200    1.09857600
 H                  3.82023200    5.61139400    0.36762800
 H                  3.12791000    6.99775200    1.22536700
 H                  3.31567300    5.43886800    2.05503600
 C                  1.31770900    6.19921700   -0.69894600
 H                  0.30167300    5.95833100   -1.03319500
 H                  1.38828100    7.28895300   -0.59182500
 H                  2.01111400    5.89791100   -1.49114900
 C                  0.63544300    6.01189900    1.69703900
 H                 -0.39845300    5.76584300    1.42743700
 H                  0.83827900    5.59470200    2.69008700
 H                  0.70559400    7.10286100    1.77728100
 C                  1.56508700   -0.39535700    0.01995600
 H                  1.29227600   -0.78410500    1.01592800
 C                  2.88507100   -1.06892200   -0.39986000
 H                  3.21382100   -0.70507600   -1.38293800
 H                  2.69505800   -2.14215400   -0.54137100
 Zn                 0.20885900   -0.21439400   -1.98203200
 O                 -0.37052400   -1.90571800   -1.03833000
 H                  0.45444400   -1.26371300   -0.42411700
 H                 -1.23711800   -1.78538500   -0.61102900
 C                 -3.93991800   -3.72626600   -1.43940800
 C                 -4.57915500   -4.15566000   -0.25592700
 C                 -4.94978200   -3.16960000    0.69184400
 C                 -4.65454000   -1.80798900    0.42858500
 C                 -3.67313900   -2.36642200   -1.60618000
 C                 -5.63793100   -3.46375000    1.92098800
 C                 -5.05647900   -0.78486000    1.33191100
 C                 -5.75986100   -1.09367600    2.52479500
 C                 -6.02220600   -2.48251700    2.78847000
 C                 -6.17598200   -0.03722100    3.37203100
 C                 -5.88139400    1.28429900    2.97918300
 C                 -5.16890400    1.48783200    1.79261300
 H                 -5.86672100   -4.49725500    2.15821200
 H                 -3.15376100   -2.02615700   -2.49757000
 H                 -6.54863800   -2.75566800    3.69680300
 H                 -4.91415500    2.49852300    1.48235600
 C                 -6.92366700   -0.33785700    4.64904300
 H                 -6.35578000   -1.02038300    5.29303000
 H                 -7.12579200    0.56521000    5.22677200
 H                 -7.88819100   -0.81978000    4.44293800
 C                 -6.29280700    2.49075600    3.79110400
 H                 -7.38058400    2.54587800    3.91954000
 H                 -5.84754800    2.48138700    4.79360600
 H                 -5.97339100    3.41477200    3.29970900
 C                 -4.87623500   -5.61260000    0.00419700
 H                 -4.49648400   -6.25360300   -0.79258200
 H                 -4.42209600   -5.95325500    0.94315700
 H                 -5.95596000   -5.79440900    0.08565500
 C                 -3.50777200   -4.68190300   -2.52711800
 H                 -2.78136000   -5.41560900   -2.15749700
 H                 -4.35639300   -5.24048700   -2.94040000
 H                 -3.03289900   -4.14143100   -3.35085500
 N                 -3.98908300   -1.40641700   -0.71074800
 N                 -4.74213100    0.50710300    0.98327200
 Fe                -3.58507000    0.58890900   -0.73150600
 C                 -0.91501500    3.07366800   -2.48444100
 H                 -0.11334400    3.31377100   -1.77627800
 H                 -1.45234900    3.98503500   -2.75054500
 H                 -0.44446000    2.62977900   -3.36717600
 C                 -1.84811200    2.09024400   -1.84629500
 O                 -3.01947100    2.41729100   -1.50088200
 O                 -1.48285100    0.86982300   -1.61747400

96    
6TS28  SCF Done:  E(UM06) =  -2289.27113021
 C                -10.96505900   -2.43765200   -1.86909600
 C                 -9.76699100   -2.49525800   -1.16606300
 C                 -8.64092900   -1.79899800   -1.63397300
 C                 -8.73114500   -1.04720200   -2.81258500
 C                 -9.94403900   -0.99938000   -3.50846500
 C                -11.06364400   -1.68831400   -3.04742100
 H                -11.82891000   -2.98132200   -1.49505800
 H                 -9.67328900   -3.07099900   -0.25035500
 H                 -7.87458100   -0.50198600   -3.19199200
 H                -10.00389500   -0.41285700   -4.42194400
 H                -12.00080700   -1.64460200   -3.59477700
 O                 -7.51481200   -1.91796100   -0.87316500
 C                 -6.33038000   -1.23722000   -1.28351300
 H                 -6.52162600   -0.15527100   -1.34160900
 H                 -6.03060400   -1.57899700   -2.28566100
 Br                -1.18753000   -0.54692100    4.23862700
 C                 -5.23972300   -1.53728700   -0.26390200
 H                 -5.58400200   -1.20762000    0.72505000
 C                 -3.90735300   -0.86057200   -0.61218700
 H                 -4.05151700    0.22625600   -0.68238100
 H                 -3.57588100   -1.19100500   -1.60817500
 H                 -5.10662300   -2.62534600   -0.20296700
 C                 -0.37688900    3.04561600   -0.80576500
 C                 -0.46961600    1.65318100   -0.77979100
 C                 -1.36151900    0.97541600    0.07350000
 C                 -2.15547100    1.79061300    0.90706400
 C                 -2.06438000    3.18267000    0.87265100
 C                 -1.17678200    3.85550800    0.01568700
 H                  0.32130100    3.49772600   -1.50275600
 H                  0.15246900    1.07341900   -1.46090100
 H                 -2.86706600    1.33389800    1.58901200
 H                 -2.71866400    3.75317300    1.52770900
 C                 -1.13579400    5.39395800   -0.01524300
 C                 -2.52407900    5.93572600   -0.43328900
 H                 -3.30822300    5.62141800    0.26347200
 H                 -2.51746000    7.03266400   -0.45676600
 H                 -2.79972000    5.57511000   -1.43086200
 C                 -0.78094000    5.93942100    1.38851700
 H                  0.21081900    5.59410900    1.70427100
 H                 -0.76969300    7.03647900    1.38288700
 H                 -1.50535900    5.61946300    2.14506000
 C                 -0.09223300    5.93171900   -1.01318200
 H                  0.92213500    5.60069400   -0.76053800
 H                 -0.30958000    5.61687800   -2.04036300
 H                 -0.09567600    7.02761800   -0.99680200
 C                 -1.43156300   -0.52885600    0.07409700
 H                 -1.16190200   -0.84481600   -0.94839600
 C                 -2.79476700   -1.16543800    0.40715300
 H                 -3.13409800   -0.86590600    1.40820700
 H                 -2.66108100   -2.25468500    0.46447900
 Zn                -0.18094300   -0.66354900    2.13574800
 O                  0.44517700   -2.19032900    0.99521700
 H                 -0.34382200   -1.45926400    0.42451000
 H                  1.33907800   -2.07870200    0.62455500
 C                  4.34236900   -3.75805500    1.01313400
 C                  4.96637800   -3.96412300   -0.25756800
 C                  5.06067800   -2.87123200   -1.13890500
 C                  4.52950700   -1.60331400   -0.75951100
 C                  3.84974900   -2.50214500    1.31291000
 C                  5.68079400   -2.94730800   -2.43798400
 C                  4.62898900   -0.48493100   -1.61195100
 C                  5.24792100   -0.57841900   -2.89565000
 C                  5.76774300   -1.86840400   -3.26657700
 C                  5.32681400    0.56116500   -3.71639800
 C                  4.78800600    1.78780400   -3.22908100
 C                  4.20388300    1.79861100   -1.97048100
 H                  6.09420400   -3.89609100   -2.76313600
 H                  3.36619100   -2.32291000    2.26984600
 H                  6.24718300   -1.98260500   -4.23299800
 H                  3.78574200    2.72115100   -1.57429300
 C                  5.97813500    0.47878700   -5.07710900
 H                  5.52188600   -0.30413900   -5.69518000
 H                  5.89406100    1.41766100   -5.62659000
 H                  7.04730000    0.24113400   -4.99758600
 C                  4.82950300    3.06963600   -4.02682600
 H                  5.85627700    3.37257800   -4.26845500
 H                  4.28707600    2.98313100   -4.97716100
 H                  4.37181100    3.88963800   -3.46432700
 C                  5.52069200   -5.31294800   -0.64946100
 H                  5.33010400   -6.06806800    0.11457600
 H                  5.07620400   -5.67650100   -1.58481200
 H                  6.60718900   -5.27472000   -0.80618100
 C                  4.19533000   -4.86297800    2.03195000
 H                  3.59999000   -5.70010600    1.64597900
 H                  5.16654200   -5.27103800    2.33977500
 H                  3.69270300   -4.49505400    2.93163700
 N                  3.90496300   -1.43021000    0.47633800
 N                  4.10565100    0.72307900   -1.16211700
 Fe                 3.32648700    0.49305200    0.70126100
 C                  0.97793400    2.54853900    3.20007400
 H                  0.09057900    2.86237300    2.63689500
 H                  1.51992200    3.42978100    3.54571900
 H                  0.62978100    1.94429300    4.04259900
 C                  1.84536200    1.73212100    2.29741900
 O                  2.93144600    2.18000700    1.82511600
 O                  1.51612100    0.52709900    1.94620400

64   
2TS1-1    SCF Done:  E(UM06) =  -1518.86229390
 C                 -0.37699400    3.15478100    0.43197800
 C                 -1.61466500    3.74128900    0.10315700
 C                 -2.71548900    2.87669400   -0.12500700
 C                 -2.51870200    1.48155800   -0.01440000
 C                 -0.28580200    1.75809300    0.52254400
 C                 -4.04297100    3.31735700   -0.46614200
 C                 -3.57985600    0.57255900   -0.24117800
 C                 -4.87981900    1.01547500   -0.57664700
 C                 -5.06815500    2.43809600   -0.67872000
 C                 -5.89372600    0.04677600   -0.78675900
 C                 -5.54842000   -1.31426200   -0.65374400
 C                 -4.22719500   -1.65281100   -0.32802500
 H                 -4.23413000    4.38165200   -0.55650800
 H                  0.65458400    1.29059600    0.79299200
 H                 -6.05040800    2.82286500   -0.93297900
 H                 -3.92191900   -2.68986800   -0.22923600
 C                 -7.29390400    0.48413300   -1.14220100
 H                 -7.30661300    1.06083800   -2.07597700
 H                 -7.96795400   -0.36387500   -1.27142900
 H                 -7.72043000    1.12875400   -0.36303700
 C                 -6.54738200   -2.43201400   -0.84849700
 H                 -7.38453500   -2.36106600   -0.14298500
 H                 -6.97400000   -2.43008700   -1.85930100
 H                 -6.07084100   -3.40470800   -0.69494800
 C                 -1.78933100    5.23662500   -0.00465900
 H                 -2.15927800    5.52513100   -0.99679200
 H                 -2.51740200    5.60833000    0.72823000
 H                 -0.85318800    5.77084000    0.16422500
 C                  0.86589000    3.97153600    0.70258000
 H                  1.15618100    4.57483100   -0.16655200
 H                  0.72748600    4.66062700    1.54483800
 H                  1.71070400    3.32093300    0.94682300
 N                 -1.30639700    0.91703000    0.30669300
 N                 -3.25532000   -0.75525100   -0.12506100
 Fe                -1.35174600   -1.06371600    0.33750300
 C                  8.54878000   -0.48399200   -1.71908300
 C                  7.29203200   -0.66870200   -1.13248600
 C                  6.71786900    0.37171600   -0.39162200
 C                  7.40735500    1.58553200   -0.24531900
 C                  8.65562500    1.75338100   -0.83444000
 C                  9.23693400    0.71886400   -1.57680800
 H                  8.98637800   -1.29717300   -2.29264400
 H                  6.77671000   -1.61406900   -1.25824500
 H                  6.94253200    2.37699400    0.33458400
 H                  9.17940500    2.69816000   -0.71334800
 H                 10.21216800    0.85230300   -2.03590700
 O                  5.49991700    0.30666300    0.22428800
 C                  4.74525100   -0.89955600    0.12850300
 H                  5.31645100   -1.73730800    0.55320500
 H                  4.53127200   -1.13056100   -0.92441000
 C                  3.44123100   -0.68015900    0.90947100
 H                  2.92680100    0.18192600    0.46812400
 H                  3.69934700   -0.41840100    1.94229500
 C                  2.56064300   -1.89179800    0.86763300
 H                  2.86342500   -2.75331300    1.45682000
 H                  2.06236200   -2.12276400   -0.06897300
 Br                 0.55133900   -1.35686400    2.07537200
 O                 -1.53594300   -3.02839100    0.06622200
 C                 -0.65721500   -3.07317700   -0.86605200
 O                 -0.07919600   -2.00647800   -1.22033500
 C                 -0.30649600   -4.40579500   -1.48714800
 H                 -1.19697100   -5.03433400   -1.57451900
 H                  0.15635500   -4.26242300   -2.46601700
 H                  0.40491000   -4.92801100   -0.83579400

64    
4TS1-1  SCF Done:  E(UM06) =  -1518.85761181
 C                 -1.86495300    3.56836300    0.92983500
 C                 -2.86692900    3.67110700   -0.06714000
 C                 -3.45316100    2.47803300   -0.54861800
 C                 -3.01911500    1.24666900    0.00755300
 C                 -1.49679900    2.30776900    1.40400000
 C                 -4.46276300    2.38224600   -1.57416400
 C                 -3.53650400    0.00974600   -0.42724200
 C                 -4.51657900   -0.07169900   -1.44370500
 C                 -4.96296200    1.18229500   -1.99540600
 C                 -4.97571600   -1.34712900   -1.84360900
 C                 -4.41832500   -2.48339900   -1.20810100
 C                 -3.44523800   -2.30155000   -0.22116700
 H                 -4.83465400    3.28928300   -2.03793400
 H                 -0.72552800    2.20114300    2.16161300
 H                 -5.71587300    1.17268900   -2.77690200
 H                 -2.99350700   -3.15504500    0.27616700
 C                 -6.02329500   -1.47023300   -2.92394700
 H                 -5.66509900   -1.05712000   -3.87605600
 H                 -6.30721100   -2.50819600   -3.10477800
 H                 -6.93605400   -0.92055000   -2.66085200
 C                 -4.83373300   -3.89371500   -1.55746900
 H                 -5.90311700   -4.06389100   -1.37946300
 H                 -4.63927700   -4.12797200   -2.61149700
 H                 -4.28093200   -4.61949100   -0.95351300
 C                 -3.25466800    5.03376800   -0.58333200
 H                 -2.42369700    5.49950300   -1.13033000
 H                 -4.11431700    5.00600500   -1.25441100
 H                 -3.50399700    5.71105600    0.24252300
 C                 -1.18233800    4.79115400    1.49258000
 H                 -0.68669900    5.37773000    0.70851200
 H                 -1.89274900    5.46350300    1.99163900
 H                 -0.42148500    4.51032800    2.22686300
 N                 -2.04766800    1.16368900    0.97463900
 N                 -3.00006700   -1.10025600    0.17827100
 Fe                -1.60119200   -0.67798300    1.49029000
 C                  9.29839000    1.20525200    0.02121700
 C                  7.92007200    1.13482500    0.18942700
 C                  7.16369400    0.22614000   -0.56773500
 C                  7.80396200   -0.60876500   -1.49233200
 C                  9.19176700   -0.52556700   -1.64978000
 C                  9.94622000    0.37480400   -0.90080500
 H                  9.87198100    1.91340400    0.61384200
 H                  7.40163000    1.77134300    0.89993500
 H                  7.23927600   -1.31758500   -2.08703200
 H                  9.67963200   -1.17755800   -2.37005600
 H                 11.02310100    0.43165000   -1.03050800
 O                  5.81954400    0.23475400   -0.32932600
 C                  4.98514100   -0.66162800   -1.06103000
 H                  5.29416100   -1.70049600   -0.87527000
 H                  5.07898700   -0.46803200   -2.13937000
 C                  3.54296400   -0.43190700   -0.59131600
 H                  3.50062500   -0.59953300    0.49104900
 C                  2.57431000   -1.33388900   -1.29870800
 H                  2.60756800   -2.39214900   -1.05318900
 H                  3.28502100    0.61882700   -0.76653200
 C                  0.22180700   -2.44980700    4.36123000
 H                 -0.30110600   -3.35868400    4.66821800
 H                  0.37161400   -1.78331300    5.21380000
 H                  1.20620600   -2.73580400    3.97153300
 C                 -0.54294700   -1.74769200    3.27548700
 O                 -1.26556100   -2.39440300    2.44242400
 O                 -0.46824800   -0.48119200    3.11739300
 Br                 0.39813400   -0.83577600   -0.45789300
 H                  2.37624500   -1.12979000   -2.34789600

64   
6TS1-1    SCF Done:  E(UM06) =  -1518.90037561
 C                 -3.73396100   -3.23435900   -0.33013500
 C                 -4.53389500   -2.47763700   -1.21783100
 C                 -4.41891300   -1.07048200   -1.18424300
 C                 -3.51129100   -0.46766300   -0.26757700
 C                 -2.85574800   -2.55558900    0.51791700
 C                 -5.17185200   -0.18402300   -2.03056300
 C                 -3.35506400    0.94148400   -0.20221400
 C                 -4.10895400    1.80069200   -1.04875200
 C                 -5.02568500    1.17127600   -1.96379400
 C                 -3.92066700    3.19870300   -0.96457100
 C                 -2.97184200    3.69135000   -0.02896200
 C                 -2.26775200    2.78007400    0.74891200
 H                 -5.87501500   -0.60516700   -2.73989500
 H                 -2.21508200   -3.11416500    1.19509400
 H                 -5.61763400    1.79780000   -2.62453700
 H                 -1.52759900    3.12598200    1.46621300
 C                 -4.71011700    4.12583800   -1.85561400
 H                 -4.51711300    3.92602400   -2.91812700
 H                 -5.79135800    4.01119100   -1.70250700
 H                 -4.46672400    5.17327900   -1.67258700
 C                 -2.69765700    5.16640500    0.14757400
 H                 -2.33036100    5.63215200   -0.77605700
 H                 -3.59628200    5.71917600    0.45080600
 H                 -1.93850000    5.32948200    0.91919400
 C                 -5.49008500   -3.14036800   -2.17958800
 H                 -6.52483900   -2.82053600   -2.00221900
 H                 -5.25042200   -2.88677300   -3.22005100
 H                 -5.46497100   -4.22787600   -2.09452200
 C                 -3.77840600   -4.74339900   -0.26819400
 H                 -4.77573200   -5.11894900   -0.00630400
 H                 -3.50139400   -5.20360900   -1.22618200
 H                 -3.07944000   -5.11835400    0.48600400
 N                 -2.72340100   -1.22641900    0.56916600
 N                 -2.42756300    1.44215200    0.68900800
 Fe                -1.29857200   -0.04017500    1.59854400
 C                  1.16685900   -0.33964000    4.67494500
 H                  1.64830800    0.59440100    4.96667400
 H                  1.92776100   -1.05129200    4.33214800
 H                  0.66292000   -0.79333900    5.53466400
 C                  0.17913600   -0.10620400    3.55956100
 O                 -0.56435100   -1.08825500    3.17470700
 O                  0.09059600    1.00951200    2.97519200
 C                  9.50506100    0.47614600    0.05472400
 C                  8.17079100    0.30883900    0.40688400
 C                  7.20746500    0.06247000   -0.58307900
 C                  7.59497700   -0.01356400   -1.92731600
 C                  8.94143600    0.15799500   -2.26524500
 C                  9.90131100    0.40328400   -1.28636900
 H                 10.24059000    0.66630100    0.83158500
 H                  7.84519500    0.36366400    1.44267600
 H                  6.86809200   -0.20195400   -2.70996300
 H                  9.23383200    0.09906800   -3.31212000
 H                 10.94406000    0.53468100   -1.55842800
 O                  5.92313300   -0.08452400   -0.13666400
 C                  4.89985000   -0.33206900   -1.09306300
 H                  5.11061600   -1.26363200   -1.63927500
 H                  4.86247500    0.48714400   -1.82741200
 C                  3.56559300   -0.43816700   -0.34525500
 H                  3.63560900   -1.24431500    0.39630200
 C                  2.45145800   -0.70512400   -1.32459700
 H                  2.46630900   -1.68768100   -1.79417800
 H                  3.38899300    0.49614300    0.20020300
 Br                 0.44042700   -0.82081800   -0.32276900
 H                  2.25507000    0.09273500   -2.03684300

64    
2TS2-1    SCF Done:  E(UM06) =  -1518.84791882
 C                 -1.95404300   -0.81360000    3.52890500
 C                 -2.45364100    0.49070800    3.62270000
 C                 -2.51190900    1.26396900    2.43116600
 C                 -2.06009500    0.68433400    1.22439900
 C                 -1.52126200   -1.29106000    2.27675000
 C                 -3.01373500    2.60974600    2.36350200
 C                 -2.12572500    1.40525900   -0.00293100
 C                 -2.62987200    2.72322100   -0.05484200
 C                 -3.06860500    3.30196600    1.18602300
 C                 -2.68041800    3.38351900   -1.31323900
 C                 -2.23134100    2.67724000   -2.43881000
 C                 -1.74826900    1.36626500   -2.27854100
 H                 -3.36321400    3.08642100    3.27333900
 H                 -1.12767800   -2.29816100    2.18755400
 H                 -3.45916600    4.31435800    1.18603600
 H                 -1.40255800    0.78961400   -3.13107200
 C                 -3.21590200    4.79166200   -1.40699800
 H                 -2.64251100    5.48109000   -0.77431800
 H                 -3.17992900    5.17630500   -2.42735600
 H                 -4.25989200    4.84397600   -1.07201400
 C                 -2.24863600    3.26395000   -3.83255700
 H                 -3.26340200    3.53496500   -4.14840400
 H                 -1.63353100    4.16944800   -3.90384500
 H                 -1.85969900    2.54373100   -4.55828100
 C                 -2.92958400    1.07720200    4.92955000
 H                 -2.36725100    1.98361500    5.18702800
 H                 -3.98800000    1.36182200    4.87481400
 H                 -2.81992500    0.37544400    5.75762500
 C                 -1.85485900   -1.74225800    4.71808700
 H                 -1.20190700   -1.33673300    5.50049700
 H                 -2.83486900   -1.92634000    5.17445600
 H                 -1.44555000   -2.71119100    4.41791100
 N                 -1.55171500   -0.58517100    1.14332300
 N                 -1.68056700    0.72902500   -1.10399400
 Fe                -1.04606300   -1.11193100   -0.73099000
 C                  6.58004200    2.60844400   -0.70419200
 C                  5.53465500    1.68187000   -0.62463100
 C                  5.63957900    0.60082100    0.25855900
 C                  6.78729100    0.45697100    1.05312600
 C                  7.81728700    1.38639600    0.96223300
 C                  7.72170600    2.47046000    0.08194000
 H                  6.49092600    3.44461600   -1.39306100
 H                  4.65717900    1.81058800   -1.24798100
 H                  6.84495600   -0.38997700    1.72974100
 H                  8.70148400    1.26416600    1.58254000
 H                  8.52780500    3.19578600    0.01313000
 O                  4.68469400   -0.36477600    0.42174500
 C                  3.49126800   -0.28374100   -0.34799600
 H                  3.72729000   -0.30700500   -1.42181900
 H                  2.96726600    0.66053600   -0.13724200
 C                  2.62615100   -1.48575000    0.04590000
 H                  2.44571000   -1.44374100    1.12533900
 H                  3.18145400   -2.40648100   -0.15859800
 C                  1.31491700   -1.47259400   -0.71486100
 H                  1.38266900   -1.68615600   -1.77844000
 H                  0.78657900   -0.51517900   -0.51637500
 Br                 0.32899200   -3.35661300   -0.06090800
 O                 -0.91744500   -1.58563900   -2.69601300
 C                 -2.02272200   -2.24460100   -2.69611300
 O                 -2.69854300   -2.34297200   -1.64040400
 C                 -2.47240800   -2.91259600   -3.97986500
 H                 -2.06127000   -3.92796000   -4.02098000
 H                 -3.56260700   -2.97858900   -4.01388800
 H                 -2.10033700   -2.36399600   -4.85032900

64   
4TS2-1  SCF Done:  E(UM06) =  -1518.90136912 
 C                  3.93100300   -0.22303300   -2.03062000
 C                  3.88961500    1.18133900   -2.15920400
 C                  2.94134500    1.89217000   -1.37942500
 C                  2.09207100    1.17122000   -0.50457800
 C                  3.05717700   -0.84239200   -1.13394700
 C                  2.78581600    3.32299400   -1.40966600
 C                  1.12606400    1.84712600    0.29702000
 C                  0.98667800    3.25746500    0.25063000
 C                  1.86215800    3.97029700   -0.63876600
 C                  0.01658000    3.87396100    1.08196000
 C                 -0.77154100    3.05104100    1.90747500
 C                 -0.55370700    1.66401900    1.87665800
 H                  3.42657600    3.90460200   -2.06415200
 H                  3.07174100   -1.92181200   -1.01546500
 H                  1.78947200    5.05132700   -0.69677100
 H                 -1.13725600    0.99766300    2.50698200
 C                 -0.13867200    5.37599300    1.07834400
 H                 -0.37590200    5.75267700    0.07578700
 H                 -0.93231400    5.70632700    1.75018100
 H                  0.78847400    5.87028500    1.39572700
 C                 -1.83283400    3.59173700    2.83819300
 H                 -1.41202600    4.27081800    3.59016000
 H                 -2.61097100    4.14648400    2.29941000
 H                 -2.32441000    2.77458800    3.37500800
 C                  4.82475700    1.92234600   -3.08250100
 H                  4.27461800    2.50512900   -3.83238400
 H                  5.45534200    2.62939500   -2.52766000
 H                  5.48955000    1.24289400   -3.61827400
 C                  4.88777300   -1.09454900   -2.81055400
 H                  4.75484900   -0.98533800   -3.89396800
 H                  5.93503400   -0.85723700   -2.58546300
 H                  4.73078300   -2.14931500   -2.56526000
 N                  2.15863800   -0.19534900   -0.37638600
 N                  0.35911100    1.06513400    1.11255500
 Fe                 0.90575800   -1.01128400    1.09330000
 C                 -6.50180000    0.05840500   -2.27959200
 C                 -5.32153000   -0.69303100   -2.27408300
 C                 -4.26093400   -0.29849700   -1.45052800
 C                 -4.39259900    0.83176600   -0.62917900
 C                 -5.57298200    1.56534200   -0.64329800
 C                 -6.63655300    1.18588600   -1.47192300
 H                 -7.31720100   -0.25116900   -2.92594900
 H                 -5.23450200   -1.56627000   -2.90990200
 H                 -3.55905600    1.10927900    0.00912400
 H                 -5.66695600    2.43809300   -0.00207900
 H                 -7.55695300    1.76152700   -1.48295700
 O                 -3.05754800   -0.94000900   -1.38382500
 C                 -2.89975900   -2.19331400   -2.04528200
 H                 -3.02582200   -2.06492100   -3.13019200
 H                 -3.66929300   -2.89379700   -1.69049600
 C                 -1.47863300   -2.72967400   -1.72523600
 H                 -0.76987700   -2.38105700   -2.48675100
 H                 -1.48867300   -3.82528300   -1.77212600
 C                 -1.01426700   -2.27641200   -0.36955200
 H                 -1.61519100   -2.52516200    0.49904200
 H                 -0.67296600   -1.23534200   -0.37061200
 Br                 0.92859000   -3.57160800    0.08208300
 O                 -0.48423800   -1.47553700    2.62689100
 C                  0.48983900   -1.60064300    3.44592800
 O                  1.67596900   -1.38486500    3.05426600
 C                  0.22346400   -2.04181000    4.86444900
 H                  0.22804300   -3.13750300    4.89735000
 H                  1.00585300   -1.67310100    5.53137900
 H                 -0.76020400   -1.69783000    5.19343200


65    
6TS5-1  SCF Done:  E(UM06) =  -1746.15790747
 C                 -0.31326800    1.70960700   -3.17414300
 C                 -1.48942900    2.46226400   -3.18466300
 C                 -2.35161800    2.38120700   -2.05275200
 C                 -1.97988700    1.54237900   -0.97545400
 C                 -0.04845200    0.90326700   -2.04788400
 C                 -3.58676500    3.10686400   -1.94479400
 C                 -2.82566500    1.43607900    0.18783600
 C                 -4.03616200    2.16324600    0.26645800
 C                 -4.38709400    3.00345500   -0.84406700
 C                 -4.83852400    2.02373300    1.43633200
 C                 -4.38923900    1.17362600    2.44961000
 C                 -3.16629000    0.49470600    2.25948400
 H                 -3.89114700    3.75261200   -2.76099900
 H                  0.85856300    0.30846900   -2.01355800
 H                 -5.31206900    3.56839800   -0.80744300
 H                 -2.78599700   -0.17590800    3.02620400
 C                 -6.13634100    2.78534100    1.55102400
 H                 -6.82842700    2.50916200    0.74599000
 H                 -6.64026300    2.59530300    2.49927100
 H                 -5.96804400    3.86647600    1.47486400
 C                 -5.15000600    0.94221000    3.73472300
 H                 -5.29187600    1.87201800    4.29816200
 H                 -6.14324200    0.51715900    3.54805600
 H                 -4.61055500    0.24396400    4.38101200
 C                 -1.86041600    3.34378700   -4.35181900
 H                 -2.81385200    3.03000600   -4.79414500
 H                 -1.97884600    4.38763500   -4.03672100
 H                 -1.10660200    3.31906200   -5.13925600
 C                  0.68376300    1.71280800   -4.30955200
 H                  0.23436300    1.36176000   -5.24585500
 H                  1.08772200    2.71509200   -4.49443900
 H                  1.52806300    1.05485400   -4.08472400
 N                 -0.83814600    0.80871400   -0.98702000
 N                 -2.40932700    0.61330900    1.17813100
 Fe                -0.54998200   -0.55647700    0.77734200
 C                  8.70319600    1.97307000    0.28575300
 C                  7.31338400    1.98922900    0.24680100
 C                  6.59535400    0.78298600    0.23761100
 C                  7.28463500   -0.43584200    0.26799700
 C                  8.68320400   -0.43500600    0.30712100
 C                  9.40011000    0.75949300    0.31608300
 H                  9.24712100    2.91423800    0.29312600
 H                  6.75704100    2.92136500    0.22418200
 H                  6.74980600   -1.37870800    0.26214000
 H                  9.20939200   -1.38597000    0.33083600
 H                 10.48575900    0.74931000    0.34676800
 O                  5.23557400    0.90510800    0.19802000
 C                  4.43884700   -0.27730600    0.19014400
 H                  4.63952700   -0.87576700    1.09023600
 H                  4.68496800   -0.89236000   -0.68749500
 C                  2.96690600    0.16057800    0.15376800
 H                  2.76848500    0.79121500    1.02650200
 C                  2.02830500   -1.01031800    0.13173000
 H                  1.97658200   -1.64035200    1.01958200
 H                  2.83112600    0.79377000   -0.73198800
 C                  0.89074100    0.52104100    4.41956100
 H                  1.69851100   -0.18406300    4.64638100
 H                  0.08295600    0.32236500    5.13144300
 H                  1.25551200    1.54277000    4.53933400
 C                  0.40287900    0.28735500    3.00534200
 O                 -0.16857400   -0.84745100    2.74968300
 O                  0.55142500    1.14474200    2.10658100
 Zn                -1.20229400   -2.79771100   -0.31951200
 Br                -1.81280000   -4.89221000   -1.34440000
 H                  1.88367900   -1.54932200   -0.80458700

65    
6TS5-2  SCF Done:  E(UM06) =  -1746.15355591
 C                  0.57447200    0.20422700   -4.18190600
 C                  0.25171000   -1.15327900   -4.11147800
 C                  0.15764900   -1.76168500   -2.82560300
 C                  0.39115100   -0.96326200   -1.68231000
 C                  0.79264700    0.90554200   -2.97724100
 C                 -0.15786100   -3.14835600   -2.62208400
 C                  0.31163300   -1.53525100   -0.36079600
 C                  0.00669000   -2.90696700   -0.19199700
 C                 -0.22726100   -3.69201600   -1.37199900
 C                 -0.05109800   -3.43442800    1.12997700
 C                  0.19550400   -2.56713400    2.19816600
 C                  0.49607900   -1.22037600    1.90853700
 H                 -0.34054800   -3.78037200   -3.48419700
 H                  1.04827500    1.96081200   -2.98416200
 H                 -0.46378900   -4.74503600   -1.26603600
 H                  0.71572800   -0.53140600    2.72108500
 C                 -0.36484300   -4.89457600    1.34517200
 H                  0.37521300   -5.53333100    0.84785800
 H                 -0.37169700   -5.15972800    2.40285100
 H                 -1.34680300   -5.15348500    0.93043300
 C                  0.17146400   -3.00630600    3.64361200
 H                 -0.80545200   -3.41246400    3.93099300
 H                  0.92198700   -3.78015100    3.84232000
 H                  0.38808800   -2.16401700    4.30673100
 C                  0.00625000   -1.97861300   -5.35054900
 H                  0.10241900   -1.38798500   -6.26210400
 H                  0.71780500   -2.81076200   -5.41679200
 H                 -0.99998500   -2.41504700   -5.34096300
 C                  0.70517700    0.95839800   -5.48509900
 H                  1.49171100    0.53628800   -6.12164700
 H                 -0.22728700    0.94188000   -6.06167300
 H                  0.95957100    2.00549200   -5.29857000
 N                  0.70678000    0.35296000   -1.77279200
 N                  0.55481200   -0.70967200    0.68569100
 Fe                 1.20243800    1.39411600    0.10399500
 C                 -8.24251200   -0.65414900    0.82130800
 C                 -6.86110900   -0.75355400    0.69632500
 C                 -6.05705100    0.38728200    0.84479700
 C                 -6.65141900    1.62537100    1.11858800
 C                 -8.04261000    1.70874300    1.24153000
 C                 -8.84482900    0.57916300    1.09526300
 H                 -8.85390400   -1.54529200    0.70444000
 H                 -6.37783900   -1.70251000    0.48438900
 H                 -6.04945300    2.51917600    1.23643700
 H                 -8.49507300    2.67388700    1.45457800
 H                 -9.92387400    0.65446400    1.19284100
 O                 -4.71262000    0.18587300    0.70413100
 C                 -3.83215300    1.29845200    0.84725900
 H                 -3.94622600    1.74703200    1.84414100
 H                 -4.06859500    2.06761600    0.09836300
 C                 -2.40010200    0.77688700    0.65219500
 H                 -2.23381600   -0.01498500    1.39250500
 C                 -1.37311800    1.85938100    0.78521700
 H                 -1.28656600    2.58880900   -0.01874800
 H                 -1.11536500    2.22794200    1.77465000
 H                 -2.35162200    0.30857900   -0.33942100
 C                  1.67768900    5.36803200   -0.00021000
 H                  2.75144800    5.51218000    0.17002300
 H                  1.14525700    5.84918600    0.82466700
 H                  1.40871800    5.82980600   -0.95250800
 C                  1.38793100    3.88607100   -0.02000800
 O                  1.26402700    3.26105400   -1.11789400
 O                  1.30428200    3.24792000    1.08386600
 Zn                 3.53388000    0.63254600    0.91822300
 Br                 5.54727800   -0.42563900    1.78588200

64    
4TS7-1  SCF Done:  E(UM06) =  -1518.95272456
 C                 -0.20644200    2.89916600    1.71763600
 C                  0.71431900    3.68350800    1.01885200
 C                  1.70091200    3.02456700    0.22727100
 C                  1.69254000    1.61393300    0.18380900
 C                 -0.12002100    1.49418800    1.60686500
 C                  2.71052000    3.70481600   -0.53568600
 C                  2.66112300    0.89398400   -0.59453800
 C                  3.64150400    1.58533500   -1.33759000
 C                  3.63086600    3.02105900   -1.27885400
 C                  4.58030900    0.82290900   -2.09392200
 C                  4.48094500   -0.56892400   -2.05695900
 C                  3.45830800   -1.15682100   -1.27889100
 H                  2.74344400    4.78872400   -0.51977500
 H                 -0.80653300    0.84444600    2.14021600
 H                  4.37617000    3.57653700   -1.83764800
 H                  3.34561200   -2.23583200   -1.22484100
 C                  5.64272700    1.52801100   -2.90027300
 H                  6.30070200    2.12041200   -2.25225500
 H                  6.26770500    0.82742500   -3.45490100
 H                  5.19492400    2.21982700   -3.62388400
 C                  5.41878500   -1.48608200   -2.80789800
 H                  5.36960300   -1.32063300   -3.89078800
 H                  6.46107800   -1.34093200   -2.50049300
 H                  5.16259500   -2.53254300   -2.62186900
 C                  0.69210700    5.19056700    1.08480600
 H                  1.63320100    5.58008900    1.49229700
 H                  0.56813200    5.62724300    0.08628400
 H                 -0.11909800    5.56159700    1.71192700
 C                 -1.29454100    3.48074500    2.59070400
 H                 -0.88145500    4.08220100    3.40900000
 H                 -1.97345200    4.12467800    2.01940600
 H                 -1.89579500    2.68405700    3.03709600
 N                  0.78605900    0.86880100    0.86720300
 N                  2.57663500   -0.46352600   -0.56933500
 Fe                 1.05258800   -1.15490400    0.68633400
 C                 -8.16700400    0.93324200   -0.68967300
 C                 -6.84429600    0.89945900   -0.26220600
 C                 -5.91278200    0.07688100   -0.91562500
 C                 -6.32350000   -0.71047900   -1.99902300
 C                 -7.65777800   -0.66518500   -2.41705500
 C                 -8.58493500    0.15077900   -1.77237300
 H                 -8.87774300    1.57394700   -0.17377600
 H                 -6.50431000    1.49857500    0.57713200
 H                 -5.62247600   -1.35609100   -2.51540800
 H                 -7.96657600   -1.28097400   -3.25807000
 H                 -9.61877600    0.17798600   -2.10425000
 O                 -4.64041400    0.11657700   -0.42335900
 C                 -3.63692000   -0.68794100   -1.04409900
 H                 -3.54467900   -0.41862300   -2.10605100
 H                 -3.91136900   -1.74995100   -0.98340100
 C                 -2.31665300   -0.43316000   -0.30269700
 H                 -2.12149300    0.64631900   -0.33388400
 C                 -1.17805400   -1.20785700   -0.88743000
 H                 -0.63408200   -0.80188500   -1.73965600
 H                 -2.45718900   -0.71592500    0.74770600
 C                  0.18461800   -1.92230500    4.52010000
 H                 -0.81231200   -1.54369100    4.76338000
 H                  0.91806600   -1.56634500    5.24719200
 H                  0.14595100   -3.01685200    4.57141300
 C                  0.58391400   -1.52193400    3.11530100
 O                  1.77901700   -1.24703000    2.83071200
 O                 -0.31685900   -1.49902700    2.20134200
 Br                 1.36140500   -3.52553600    0.11391200
 H                 -1.17253700   -2.28838900   -0.79167200

64    
4TS7-2  SCF Done:  E(UM06) =   -1518.88937148
 C                  0.17802000   -1.99520300   -2.74656700
 C                  0.83322000   -3.02409200   -2.06144400
 C                  1.51723600   -2.69836100   -0.85557800
 C                  1.49194900   -1.36041700   -0.41025200
 C                  0.21974400   -0.69009100   -2.21498800
 C                  2.25085000   -3.64232000   -0.05610400
 C                  2.17791900   -0.96743300    0.78200200
 C                  2.90562000   -1.90641300    1.54389900
 C                  2.91066000   -3.26733100    1.08084200
 C                  3.59026900   -1.44425000    2.70395300
 C                  3.51269500   -0.08374400    3.02125500
 C                  2.75263500    0.76376800    2.18676900
 H                  2.28864100   -4.67984300   -0.37028800
 H                 -0.26540400    0.13255400   -2.73153900
 H                  3.45907900   -4.01469000    1.64419600
 H                  2.67937500    1.82678700    2.40022100
 C                  4.38377500   -2.41564100    3.54313800
 H                  5.20663300   -2.85333600    2.96420000
 H                  4.81643100   -1.93919100    4.42357400
 H                  3.75570800   -3.24567900    3.88871900
 C                  4.21209000    0.52496300    4.21508800
 H                  3.86676800    0.08675600    5.15922400
 H                  5.29783500    0.38226000    4.16496400
 H                  4.02499100    1.60147200    4.26310300
 C                  0.84244000   -4.44453300   -2.57065400
 H                  1.86471000   -4.77682500   -2.79054800
 H                  0.43199400   -5.13600600   -1.82458300
 H                  0.25579100   -4.55659600   -3.48314300
 C                 -0.56903800   -2.21324200   -4.04229000
 H                  0.09127500   -2.59433300   -4.82998100
 H                 -1.38983200   -2.93069300   -3.92457500
 H                 -1.00013300   -1.27456700   -4.40120100
 N                  0.84477100   -0.37279300   -1.08558500
 N                  2.09959700    0.34675800    1.11072700
 Fe                 1.09793100    1.45543000   -0.35484100
 C                 -8.24473100   -0.60014700   -0.12943400
 C                 -6.91150400   -0.41079800   -0.47574400
 C                 -5.94647400   -0.20654500    0.52318800
 C                 -6.33285000   -0.19529100    1.86941300
 C                 -7.67845400   -0.38700400    2.20144000
 C                 -8.63948400   -0.58966000    1.21350100
 H                 -8.98189400   -0.75571300   -0.91301700
 H                 -6.58874000   -0.41339300   -1.51240500
 H                 -5.60449600   -0.03922900    2.65689400
 H                 -7.96881900   -0.37547100    3.24903300
 H                 -9.68164600   -0.73684400    1.48160300
 O                 -4.66664100   -0.03001400    0.08116400
 C                 -3.63362000    0.20215400    1.03631400
 H                 -3.55678500   -0.65239100    1.72434400
 H                 -3.86258900    1.09752500    1.63147900
 C                 -2.32241900    0.39365300    0.25891400
 H                 -2.17239200   -0.49919800   -0.36166900
 C                 -1.14734600    0.61537400    1.15876400
 H                 -0.70184000   -0.23464100    1.66950600
 H                 -2.44716200    1.24449400   -0.42001300
 C                 -0.39199200    5.01932600   -0.48537800
 H                  0.33685600    5.57203100   -1.09027600
 H                 -0.41459800    5.46914300    0.51049700
 H                 -1.36954100    5.09313500   -0.96671800
 C                  0.05153000    3.58469400   -0.40734300
 O                  0.91593100    3.22565400    0.47715200
 O                 -0.36769300    2.70858800   -1.22205000
 Br                 3.15340700    1.75321900   -1.85131500
 H                 -1.02547400    1.57854200    1.64797800

64    
6TS7-1    SCF Done:  E(UM06) =  -1518.94927920  
 C                 -0.33194200    2.88546700    1.68662900
 C                  0.56470100    3.70235700    0.99621800
 C                  1.59138700    3.08031100    0.22582300
 C                  1.64374600    1.66762400    0.18991000
 C                 -0.18282400    1.48463200    1.57847600
 C                  2.58350100    3.80750800   -0.51510900
 C                  2.67354200    0.99104900   -0.56083000
 C                  3.64134300    1.73465400   -1.27437800
 C                  3.55677800    3.16775600   -1.22764600
 C                  4.64833700    1.02611900   -1.99460800
 C                  4.62787700   -0.36819900   -1.95739100
 C                  3.61056300   -1.00675900   -1.21286600
 H                  2.56075800    4.89177700   -0.50554700
 H                 -0.85118100    0.81269000    2.10862600
 H                  4.28832800    3.75692300   -1.76984900
 H                  3.55638900   -2.09097500   -1.16775100
 C                  5.69759300    1.78940200   -2.76524100
 H                  6.28688200    2.43142200   -2.09889400
 H                  6.39032200    1.12402700   -3.28157800
 H                  5.23868700    2.44152800   -3.51824700
 C                  5.63943600   -1.23319700   -2.67335900
 H                  5.62338900   -1.06702900   -3.75711600
 H                  6.66083200   -1.03657000   -2.32653300
 H                  5.42999000   -2.29215100   -2.49920300
 C                  0.47748000    5.20794700    1.05179900
 H                 -0.35518100    5.54735900    1.66877600
 H                  1.39669500    5.64086300    1.46522500
 H                  0.34412600    5.63265800    0.04932500
 C                 -1.45578800    3.42379700    2.54176700
 H                 -1.08126900    4.04782900    3.36183900
 H                 -2.15500600    4.03389400    1.95786600
 H                 -2.02746100    2.60362000    2.98479200
 N                  0.75606300    0.89205600    0.85520200
 N                  2.66702400   -0.36455900   -0.53796400
 Fe                 1.08668500   -1.34432800    0.73321300
 C                 -8.19870400    0.97965300   -0.72368800
 C                 -6.88381300    0.92675700   -0.27451500
 C                 -5.96411400    0.06000800   -0.88613400
 C                 -6.37848500   -0.75197600   -1.94972200
 C                 -7.70476500   -0.68694300   -2.39003900
 C                 -8.62024300    0.17277300   -1.78688900
 H                 -8.90041000    1.65470100   -0.24024300
 H                 -6.54112400    1.54458700    0.55002100
 H                 -5.68652900   -1.43132900   -2.43416000
 H                 -8.01651000   -1.32186900   -3.21556900
 H                 -9.64790900    0.21517700   -2.13588500
 O                 -4.69847100    0.08399300   -0.37537500
 C                 -3.70709700   -0.76592700   -0.95309600
 H                 -3.59114300   -0.53516900   -2.02167700
 H                 -4.00992900   -1.81805800   -0.86187300
 C                 -2.39211500   -0.51841900   -0.19931200
 H                 -2.16773000    0.55320200   -0.26748200
 C                 -1.26630500   -1.34374000   -0.73747000
 H                 -1.28570300   -2.41891700   -0.59307000
 H                 -0.70722400   -0.99177200   -1.60373100
 H                 -2.55887300   -0.75631800    0.85850900
 C                  0.45341000   -1.88258200    4.65453300
 H                 -0.51388900   -1.50766200    4.99842300
 H                  1.26582700   -1.46103800    5.25114500
 H                  0.46055300   -2.97099100    4.78824000
 C                  0.65333900   -1.58076000    3.18604800
 O                 -0.34685300   -1.52806100    2.40114100
 O                  1.82867700   -1.41476400    2.72598900
 Br                 1.43574400   -3.62621600   -0.20617400

64   
6TS7-2    SCF Done:  E(UM06) =  -1518.94493821
 C                 -1.61944900    0.56387300   -3.70275200
 C                 -1.15909900    1.85862600   -3.45362500
 C                 -0.87171700    2.22946600   -2.10699900
 C                 -1.06707400    1.26965300   -1.08780400
 C                 -1.77484800   -0.31514100   -2.60924500
 C                 -0.40033800    3.53025200   -1.72086800
 C                 -0.80665500    1.60109300    0.29153800
 C                 -0.35814600    2.89545600    0.64311000
 C                 -0.15757600    3.84596600   -0.41495000
 C                 -0.13740200    3.18685600    2.02054800
 C                 -0.38580700    2.18013200    2.95589900
 C                 -0.83002000    0.92455700    2.48710100
 H                 -0.23843000    4.28177000   -2.48578600
 H                 -2.12651100   -1.33191900   -2.75637700
 H                  0.19187400    4.84279100   -0.16890000
 H                 -1.04592500    0.12844300    3.19484400
 C                  0.34321800    4.55709700    2.43183300
 H                 -0.37195700    5.33275100    2.13142400
 H                  0.48105000    4.63497600    3.51080800
 H                  1.30134700    4.79922000    1.95591000
 C                 -0.20862300    2.37080600    4.44451400
 H                  0.82705400    2.62073400    4.70418900
 H                 -0.84685800    3.17521600    4.82824600
 H                 -0.47387800    1.45718800    4.98394700
 C                 -0.96676800    2.86211100   -4.56401800
 H                 -1.22273700    2.44723500   -5.53942800
 H                 -1.59187500    3.74921100   -4.40486300
 H                  0.07402600    3.20531900   -4.61024300
 C                 -1.96330400    0.05751600   -5.08464400
 H                 -2.76448900    0.64694700   -5.54594500
 H                 -1.09983700    0.09298600   -5.75958100
 H                 -2.30376500   -0.98074700   -5.03881000
 N                 -1.51133200    0.01676400   -1.35251700
 N                 -1.02529400    0.63253800    1.21059400
 Fe                -1.89016500   -1.27083300    0.39110800
 C                  7.66557100    0.24892100   -0.26310300
 C                  6.29681600    0.43743500   -0.10646200
 C                  5.44760400   -0.66821700    0.05858600
 C                  5.98592400   -1.96136500    0.06583500
 C                  7.36507300   -2.13433500   -0.09326600
 C                  8.21134800   -1.03997200   -0.25823600
 H                  8.31179000    1.11378000   -0.39015000
 H                  5.85728300    1.43031600   -0.10859800
 H                  5.34884100   -2.82900400    0.19366800
 H                  7.77312300   -3.14189000   -0.08616600
 H                  9.28071900   -1.18492400   -0.38087700
 O                  4.12080300   -0.37892300    0.20272400
 C                  3.19602600   -1.45421700    0.36453700
 H                  3.44237700   -2.03225900    1.26638000
 H                  3.25070500   -2.13192200   -0.49917300
 C                  1.79128500   -0.84537200    0.48060800
 H                  1.79546000   -0.15405500    1.33210100
 C                  0.72913600   -1.89148900    0.64168500
 H                  0.51552900   -2.53061600   -0.21345000
 H                  0.60132200   -2.36584300    1.61096500
 H                  1.61827800   -0.24452600   -0.42198900
 C                 -2.43775400   -5.16257500   -0.26528100
 H                 -3.52190800   -5.29631600   -0.16840300
 H                 -1.95036200   -5.78111900    0.49183300
 H                 -2.14374600   -5.47756300   -1.26947000
 C                 -2.11703600   -3.70389000   -0.04693300
 O                 -2.12915800   -2.88926800   -1.02986900
 O                 -1.87023000   -3.27143100    1.12183900
 Br                -4.04747000   -0.58063200    1.47043900

72    
3TS8-1  SCF Done:  E(UM06) =  -1788.23821328
 C                 -0.16178600   -0.31640900   -3.09522900
 H                 -1.16064400   -0.12851200   -3.47996700
 C                  0.71332000    0.69638600   -2.95445000
 H                  0.38214000    1.69941800   -3.22795200
 C                 -0.99726500    3.49334000    0.84217000
 C                 -2.37305200    3.75220100    0.82704400
 C                 -3.24441200    2.68642200    0.47021400
 C                 -2.68417900    1.42606300    0.16368000
 C                 -0.54552700    2.19387600    0.54598000
 C                 -4.67563300    2.80822600    0.39506000
 C                 -3.51903200    0.33800100   -0.23916200
 C                 -4.92289600    0.47746400   -0.30878500
 C                 -5.47349400    1.76054800    0.03106000
 C                 -5.69355000   -0.64969000   -0.71045600
 C                 -5.01807100   -1.83523100   -1.02503900
 C                 -3.61179300   -1.85800700   -0.92733400
 H                 -5.13382900    3.76122300    0.63644600
 H                  0.51407400    1.96768300    0.58539200
 H                 -6.54836000    1.90188100   -0.00641000
 H                 -3.05651500   -2.75953300   -1.16967900
 C                 -7.19697200   -0.54204100   -0.78606100
 H                 -7.50306800    0.22980600   -1.50323700
 H                 -7.66094400   -1.48038400   -1.09181300
 H                 -7.62122700   -0.26386600    0.18645300
 C                 -5.72776200   -3.09519700   -1.46465200
 H                 -6.41620600   -3.46297500   -0.69458500
 H                 -6.31241900   -2.93784100   -2.37881800
 H                 -5.00701700   -3.89253600   -1.66703300
 C                 -2.93780200    5.10818500    1.17146000
 H                 -2.15580700    5.82538500    1.42335100
 H                 -3.51198800    5.52358700    0.33388700
 H                 -3.61920900    5.04617800    2.02902300
 C                  0.03355300    4.54267800    1.19118500
 H                 -0.01330000    5.40149900    0.51119500
 H                 -0.10509900    4.92333000    2.21005500
 H                  1.04342600    4.12749400    1.13182300
 N                 -1.34221200    1.16776600    0.22902600
 N                 -2.87685300   -0.81815800   -0.54831000
 Fe                -0.82446000   -0.72720000   -0.17276700
 Br                 2.59755900   -1.04991000    3.23332400
 C                 -0.15733700   -4.83637700   -0.28214900
 H                 -0.54020000   -5.57239400    0.42733400
 H                  0.93574200   -4.91853500   -0.31860400
 H                 -0.53347800   -5.04490500   -1.28877700
 C                 -0.53638500   -3.43035100    0.15953600
 O                 -0.93339100   -3.19531300    1.30784700
 O                 -0.37590600   -2.50656500   -0.75081000
 Zn                 0.90178800   -0.88284200    1.54817700
 C                  2.10179300    0.62268800   -2.48015700
 C                  2.91515000    1.76223400   -2.55575900
 C                  2.67160800   -0.54481100   -1.93457300
 C                  4.24072400    1.74385500   -2.11861100
 H                  2.50593700    2.68054300   -2.97322100
 C                  3.99005800   -0.55473500   -1.49743200
 H                  2.07244900   -1.44483300   -1.83321200
 C                  4.81345600    0.58591900   -1.57666000
 H                  4.82478000    2.65352600   -2.20496600
 H                  4.38277300   -1.47243000   -1.06960700
 C                  6.26467100    0.52368300   -1.07149500
 C                  6.26991100    0.16460000    0.43428300
 H                  5.79240100   -0.80045200    0.63033400
 H                  7.30037000    0.11015100    0.80689600
 H                  5.73432400    0.91910200    1.02086700
 C                  7.00331200    1.86391700   -1.24948000
 H                  8.03027000    1.77087900   -0.87860800
 H                  7.05844400    2.16500200   -2.30232900
 H                  6.52215600    2.67171600   -0.68602800
 C                  7.03756500   -0.56067600   -1.86072800
 H                  6.58755500   -1.55152200   -1.73962400
 H                  7.05653300   -0.32950200   -2.93225700
 H                  8.07409200   -0.62087700   -1.50692400
 H                  0.08839800   -1.35079100   -2.88117000

72    
3TS8-2    SCF Done:  E(UM06) =   -1788.22742140 
 C                  4.74083000    1.60980600   -0.86691900
 C                  3.38765700    1.83785700   -0.61364000
 C                  2.69178500    1.11617800    0.36939200
 C                  3.41524800    0.13915200    1.08014100
 C                  4.76385600   -0.08173100    0.81984100
 C                  5.46805400    0.64548200   -0.15662600
 H                  5.22378300    2.20396200   -1.63526500
 H                  2.86349700    2.60052700   -1.18676100
 H                  2.90764700   -0.47218000    1.81932300
 H                  5.27580300   -0.84986600    1.39385900
 C                  6.95877200    0.36170500   -0.40914700
 C                  7.75819200    0.60303500    0.89376300
 H                  7.41316000   -0.04261100    1.70820400
 H                  8.82382000    0.39687000    0.73312700
 H                  7.65934000    1.64264200    1.22719500
 C                  7.13544200   -1.11066100   -0.85187100
 H                  6.58447600   -1.30930800   -1.77813900
 H                  8.19537100   -1.33170100   -1.03018000
 H                  6.77161300   -1.80976000   -0.09170100
 C                  7.54860000    1.26682100   -1.50753800
 H                  7.04514900    1.12002600   -2.46988200
 H                  7.47834300    2.32823700   -1.24263800
 H                  8.60958600    1.03130500   -1.64996100
 C                  1.24426000    1.42393000    0.63671600
 C                  0.70976000    1.43251700    2.00317000
 H                  0.22015300    2.35485700    2.33165100
 C                 -3.05312300    3.80701100    0.23320700
 C                 -4.18761100    3.23792700   -0.35250800
 C                 -4.26449000    1.81884600   -0.42379700
 C                 -3.19123400    1.05182300    0.09177000
 C                 -2.04581900    2.94732500    0.71366400
 C                 -5.37931300    1.11227400   -0.98927600
 C                 -3.22988400   -0.38249600    0.04760100
 C                 -4.34333400   -1.05416700   -0.51049900
 C                 -5.41579900   -0.25143500   -1.02858400
 C                 -4.34679800   -2.47686600   -0.53388400
 C                 -3.23906600   -3.14067500    0.00088700
 C                 -2.18093700   -2.37634700    0.52850400
 H                 -6.21225600    1.67694800   -1.39368500
 H                 -1.15791100    3.37352100    1.17265800
 H                 -6.27757400   -0.74478400   -1.46469000
 H                 -1.29367400   -2.86601600    0.91410500
 C                 -5.51662200   -3.22199800   -1.12910300
 H                 -5.65763900   -2.96082100   -2.18534700
 H                 -5.38154200   -4.30280100   -1.07334600
 H                 -6.45126800   -2.97779000   -0.60888300
 C                 -3.11179100   -4.64657700    0.02352000
 H                 -3.92280800   -5.11683900    0.59250600
 H                 -3.13165000   -5.06965900   -0.98778000
 H                 -2.16670100   -4.94587700    0.48511600
 C                 -5.31371600    4.08212500   -0.89810600
 H                 -5.11187400    5.14936400   -0.79836600
 H                 -5.48381300    3.87449600   -1.96157900
 H                 -6.25510300    3.87202100   -0.37518100
 C                 -2.85537600    5.29889300    0.37376300
 H                 -2.85101400    5.80384200   -0.59959900
 H                 -3.64611600    5.76017200    0.97726000
 H                 -1.90075400    5.51784900    0.86126300
 N                 -2.08726900    1.62022200    0.65061900
 N                 -2.15367600   -1.04339200    0.56052600
 Fe                -0.64279100    0.15758800    1.35472600
 C                  0.74457600   -2.77203100    3.80861700
 H                 -0.00955100   -2.93896300    4.58178500
 H                  1.64220400   -2.36836300    4.29309600
 H                  1.01838000   -3.71460400    3.32789000
 C                  0.24915000   -1.77151000    2.78002000
 O                  0.70615700   -1.81565300    1.59682300
 O                 -0.59599100   -0.89176800    3.14403500
 Zn                 0.64396000   -0.26355300   -0.65877800
 Br                 0.92189700   -1.42219100   -2.66708100
 H                  1.35948800    1.02703400    2.77956600
 H                  0.90448600    2.25853600    0.01933900

72   
3TS8-3  SCF Done:  E(UM06) =  -1788.23846368      
 C                  0.78729500    0.65477400   -1.96114500
 C                  1.42869000    1.32743400   -0.83438600
 H                  1.11038100    2.35380100   -0.63826800
 C                 -2.67807200    3.91092200   -0.78131800
 C                 -3.91739300    3.51246700   -0.27341300
 C                 -4.01662900    2.21928900    0.31180600
 C                 -2.86214100    1.39769800    0.35453800
 C                 -1.59890700    3.01043700   -0.68766300
 C                 -5.23192800    1.69839800    0.87093500
 C                 -2.91994500    0.08821000    0.94445000
 C                 -4.13096500   -0.39653300    1.49627100
 C                 -5.28444300    0.45671500    1.43375500
 C                 -4.15083700   -1.69119600    2.08564600
 C                 -2.95895100   -2.42098100    2.09625500
 C                 -1.81101100   -1.84996500    1.51603400
 H                 -6.12848800    2.30814100    0.84692100
 H                 -0.63063100    3.30661800   -1.08372200
 H                 -6.22267600    0.10285300    1.84718800
 H                 -0.87990100   -2.40505200    1.48390000
 C                 -5.42877400   -2.23728700    2.67483900
 H                 -6.22754700   -2.27787800    1.92406300
 H                 -5.29648500   -3.24582200    3.06856700
 H                 -5.79043200   -1.60632400    3.49659500
 C                 -2.84427100   -3.80636600    2.68959300
 H                 -3.10047100   -3.81563000    3.75579700
 H                 -3.50803400   -4.51955900    2.18638500
 H                 -1.82264500   -4.18361300    2.59095200
 C                 -5.12925500    4.41046600   -0.33195500
 H                 -4.90814100    5.36487300   -0.81142000
 H                 -5.94526700    3.93868100   -0.89301400
 H                 -5.51238900    4.62488900    0.67341200
 C                 -2.44174900    5.25684700   -1.42729700
 H                 -3.06435300    5.39643900   -2.31912800
 H                 -2.66307300    6.08360300   -0.74196400
 H                 -1.39732900    5.35862900   -1.73696000
 N                 -1.66195300    1.79815800   -0.14717900
 N                 -1.76998200   -0.64398000    0.94551800
 Fe                -0.06221900    0.27584300    0.10928700
 C                  2.49814000   -1.75147900    2.48581700
 H                  2.43279700   -2.84179500    2.44539200
 H                  2.37956500   -1.39573600    3.51251300
 H                  3.49320200   -1.45544800    2.13336000
 C                  1.46589200   -1.11927000    1.57534600
 O                  1.08417100   -1.74105100    0.53382700
 O                  1.02532600    0.04180000    1.86024000
 Zn                -0.35510200   -1.19886100   -1.73893800
 Br                -1.05166000   -3.05770800   -2.95923300
 H                  0.12245200    1.27218200   -2.56736600
 C                  2.83230700    1.09979700   -0.44817000
 C                  3.48776400    2.03470500    0.37209100
 C                  3.58656200   -0.01703500   -0.85916100
 C                  4.81825400    1.87454000    0.75450600
 H                  2.93865000    2.90777300    0.71897000
 C                  4.91407800   -0.17323300   -0.47329500
 H                  3.13223100   -0.78370000   -1.47931300
 C                  5.57214200    0.76618800    0.34143400
 H                  5.26516700    2.63572700    1.38530000
 H                  5.44872100   -1.05308200   -0.82222400
 C                  7.04327300    0.55099300    0.73700900
 C                  7.58841400    1.69685300    1.61046400
 H                  8.63725100    1.50293000    1.86338700
 H                  7.54617900    2.66073200    1.09026800
 H                  7.03393400    1.79156700    2.55114400
 C                  7.17474700   -0.76755700    1.53678200
 H                  6.58124300   -0.72656900    2.45769900
 H                  6.83178700   -1.63065500    0.95646100
 H                  8.22119000   -0.94636700    1.81477500
 C                  7.91625000    0.46249600   -0.53779000
 H                  7.60828200   -0.36408000   -1.18665300
 H                  7.84995200    1.38774000   -1.12173600
 H                  8.96848300    0.30242300   -0.27082400
 H                  1.47159100    0.09022400   -2.60337900

72  
5TS8-1   SCF Done:  E(UM06) =  -1788.26956657
 C                 -0.16784600   -1.09676500   -2.20935900
 H                 -1.14512600   -0.79780000   -2.57248700
 C                  0.84058100   -0.18838300   -2.10330000
 H                  0.60839400    0.85057400   -2.33395700
 C                 -3.18577500    3.03835200   -1.45374600
 C                 -4.45914000    2.46426300   -1.40880700
 C                 -4.57523400    1.11613000   -0.96314200
 C                 -3.39747300    0.41960600   -0.59813500
 C                 -2.08612500    2.25392400   -1.04790600
 C                 -5.82626900    0.41778300   -0.86042200
 C                 -3.46970500   -0.94256400   -0.13144900
 C                 -4.71836600   -1.60101500   -0.03120500
 C                 -5.89401700   -0.87228500   -0.41914900
 C                 -4.74446900   -2.94012200    0.45521800
 C                 -3.53319100   -3.53434500    0.81751300
 C                 -2.34724100   -2.78180500    0.67754400
 H                 -6.74081000    0.93095500   -1.13713300
 H                 -1.08818300    2.68617300   -1.02872800
 H                 -6.86146400   -1.35805300   -0.35301600
 H                 -1.38383800   -3.20265000    0.95195200
 C                 -6.05961700   -3.67122600    0.57325300
 H                 -6.57121000   -3.72471400   -0.39545700
 H                 -5.92945200   -4.69177000    0.93501800
 H                 -6.73654600   -3.15711100    1.26682600
 C                 -3.43087000   -4.94235100    1.35746800
 H                 -4.00371700   -5.06520700    2.28418800
 H                 -3.80501300   -5.68345500    0.64102500
 H                 -2.38984800   -5.19410900    1.57884600
 C                 -5.69482300    3.23461900   -1.80543500
 H                 -5.45738900    4.24562100   -2.13807500
 H                 -6.22905400    2.73240000   -2.62121400
 H                 -6.39447300    3.31701900   -0.96463200
 C                 -2.93160800    4.46064600   -1.89646900
 H                 -3.25575900    4.63078400   -2.93012100
 H                 -3.46053200    5.18276100   -1.26366400
 H                 -1.86539100    4.69718200   -1.83993100
 N                 -2.16970900    0.99287800   -0.64504300
 N                 -2.30319700   -1.53734500    0.21828400
 Fe                -0.41903500   -0.30318400    0.11857000
 Br                 1.89624700    3.51164100    2.29401600
 C                  2.19681700   -2.89300900    2.23508900
 H                  2.58435400   -2.82420700    3.25322000
 H                  3.03302300   -2.84688800    1.52719300
 H                  1.69517300   -3.85486500    2.08463700
 C                  1.24738300   -1.73740100    1.94989100
 O                  1.15748400   -0.78157500    2.72311800
 O                  0.57654500   -1.85525600    0.82657900
 Zn                 0.76333900    1.61288000    1.28564900
 C                  2.26731400   -0.44606900   -1.84569700
 C                  3.15209200    0.63861400   -1.76352500
 C                  2.80664600   -1.73714300   -1.70679000
 C                  4.51497800    0.44987700   -1.53694600
 H                  2.76654700    1.65063700   -1.86187200
 C                  4.16545100   -1.91924000   -1.48270500
 H                  2.15921900   -2.60604300   -1.76743800
 C                  5.05746500   -0.83326500   -1.38583700
 H                  5.15008100    1.32551200   -1.47017200
 H                  4.53996000   -2.93417600   -1.38140500
 C                  6.55152200   -1.08543000   -1.12167900
 C                  6.71386900   -1.83470900    0.22315300
 H                  6.20219500   -2.80296600    0.21534700
 H                  7.77527100   -2.02057800    0.42882700
 H                  6.30438300   -1.24554200    1.05126200
 C                  7.36135000    0.22272700   -1.04215600
 H                  8.41523800   -0.00906100   -0.85109700
 H                  7.31251000    0.79018800   -1.97861500
 H                  7.01262700    0.87010600   -0.22989000
 C                  7.13834100   -1.94886500   -2.26427800
 H                  6.63013200   -2.91541900   -2.34877700
 H                  7.04724000   -1.43717300   -3.22936700
 H                  8.20207000   -2.14666000   -2.08351700
 H                 -0.00864800   -2.15985900   -2.05677900

72   
5TS8-2  SCF Done:  E(UM06) =  -1788.26986215 
 C                 -4.41038900    1.37398000    0.76381000
 C                 -3.13239900    1.87839000    0.52859700
 C                 -2.57262100    1.88080500   -0.75765000
 C                 -3.36068000    1.38169100   -1.81051900
 C                 -4.63534200    0.88340800   -1.57001500
 C                 -5.19310400    0.85589600   -0.27695700
 H                 -4.78272000    1.37604200    1.78130500
 H                 -2.55057100    2.25813300    1.36484800
 H                 -2.97688500    1.38831300   -2.82614500
 H                 -5.21112800    0.51046900   -2.41272400
 C                 -6.59947200    0.27506400   -0.05609600
 C                 -7.62792200    1.08343800   -0.88339700
 H                 -7.40401800    1.05516300   -1.95522200
 H                 -8.63516600    0.67233300   -0.74285300
 H                 -7.64356500    2.13443900   -0.57217700
 C                 -6.61844900   -1.20331800   -0.51478500
 H                 -5.89523500   -1.79793500    0.05410000
 H                 -7.61483800   -1.63552600   -0.36062900
 H                 -6.37374200   -1.30440800   -1.57778900
 C                 -7.02576500    0.32261300    1.42363200
 H                 -6.34851100   -0.25629600    2.06113800
 H                 -7.06314200    1.34966600    1.80508500
 H                 -8.02914400   -0.10483300    1.53124300
 C                 -1.21685900    2.41605100   -0.95232000
 C                 -0.47909000    2.39111100   -2.09161300
 H                  0.44543400    2.95214600   -2.17803900
 C                  3.53030000    3.59399000    0.24754900
 C                  4.70409500    2.86344500    0.47301800
 C                  4.67430400    1.46104400    0.24041800
 C                  3.47203100    0.86362600   -0.21574900
 C                  2.39373100    2.90340200   -0.20073000
 C                  5.80995200    0.60679900    0.45319000
 C                  3.40468700   -0.55725700   -0.42675200
 C                  4.53608700   -1.37772200   -0.19181100
 C                  5.74500200   -0.74006400    0.24706000
 C                  4.41510000   -2.78110900   -0.38924400
 C                  3.17209000   -3.28662600   -0.78638400
 C                  2.11001200   -2.38141500   -0.97560200
 H                  6.74013100    1.04535400    0.79683100
 H                  1.47524800    3.45711600   -0.37135600
 H                  6.62540600   -1.34631200    0.43038900
 H                  1.12414300   -2.74985400   -1.24167100
 C                  5.60287000   -3.68259300   -0.15352700
 H                  5.91342800   -3.66068800    0.89879600
 H                  5.38395900   -4.71982700   -0.40978500
 H                  6.46662300   -3.36840400   -0.75167900
 C                  2.91060700   -4.75829000   -1.00670100
 H                  3.53848800   -5.17045800   -1.80613200
 H                  3.10594200   -5.34433000   -0.10105300
 H                  1.86656500   -4.92584000   -1.28574200
 C                  5.97175700    3.52396400    0.95604800
 H                  5.84973600    4.60042200    1.08197800
 H                  6.29010700    3.11152100    1.92152600
 H                  6.79657200    3.36375000    0.25063200
 C                  3.43110900    5.08597000    0.46655700
 H                  3.63827600    5.35826500    1.50821900
 H                  4.13772500    5.64006800   -0.16281000
 H                  2.42604900    5.44662800    0.22803900
 N                  2.33779700    1.59127900   -0.43783200
 N                  2.20782300   -1.06580200   -0.81390700
 Fe                 0.55830000    0.39972800   -0.91325300
 C                 -2.19164400   -2.22934400   -2.87643700
 H                 -2.32768700   -3.29853900   -2.69553100
 H                 -1.78736000   -2.05566000   -3.87660900
 H                 -3.17739300   -1.75361700   -2.81066600
 C                 -1.30116700   -1.62648000   -1.79976900
 O                 -1.37214400   -2.06484900   -0.63704300
 O                 -0.52426900   -0.66196200   -2.19107600
 Zn                -0.59569600   -0.55024500    1.08742400
 Br                -1.50740700   -1.39866300    3.16673100
 H                 -0.82697600    1.89740100   -2.99281300
 H                 -0.82245200    2.95625500   -0.09223600

72   
5TS8-3    SCF Done:  E(UM06) =  -1788.26538478
 C                 -2.49262400    3.71536000   -1.78990300
 C                 -3.62795600    3.71592800   -0.97019700
 C                 -3.72987000    2.71057600    0.03016900
 C                 -2.68374000    1.76273700    0.16466200
 C                 -1.51697700    2.72959800   -1.57366800
 C                 -4.85523400    2.60121400    0.91688600
 C                 -2.77618800    0.72120600    1.15194900
 C                 -3.90599300    0.62865800    2.00322700
 C                 -4.93938400    1.61320800    1.85342400
 C                 -3.96133000   -0.42788500    2.95366000
 C                 -2.89644200   -1.33477700    2.99417200
 C                 -1.82999200   -1.15495700    2.09231100
 H                 -5.66215700    3.32043300    0.83206300
 H                 -0.63641300    2.71937400   -2.20802300
 H                 -5.81098200    1.56574500    2.49708200
 H                 -1.00942900   -1.86589500    2.07984200
 C                 -5.14996400   -0.55303000    3.87578100
 H                 -6.07893500   -0.68943600    3.30849800
 H                 -5.05148700   -1.40115700    4.55418600
 H                 -5.27487800    0.34868600    4.48789700
 C                 -2.84180900   -2.50539000    3.94803900
 H                 -2.85651100   -2.18083400    4.99555300
 H                 -3.68899100   -3.18607000    3.80332800
 H                 -1.92739900   -3.08485400    3.79313800
 C                 -4.72651500    4.73776400   -1.13163800
 H                 -4.50545100    5.45460300   -1.92326500
 H                 -5.68136500    4.25669500   -1.37776300
 H                 -4.88163300    5.30383400   -0.20486200
 C                 -2.27047800    4.72259700   -2.89433500
 H                 -3.06246300    4.67637800   -3.65112200
 H                 -2.24378200    5.74993100   -2.51173800
 H                 -1.31999900    4.53714800   -3.40345800
 N                 -1.57750000    1.78010100   -0.63681400
 N                 -1.75537600   -0.17051400    1.20267000
 Fe                -0.18640000    0.08165700   -0.35061000
 C                  1.12028500    0.52335800   -2.35721700
 H                  0.25362600    0.80590900   -2.94629800
 C                  1.74113500    1.41722600   -1.52640500
 C                  2.59784400   -2.39657800    1.76936400
 H                  2.71442500   -3.48121600    1.79576900
 H                  2.44335500   -2.01044200    2.78287600
 H                  3.51111300   -1.92995300    1.38453900
 C                  1.42856700   -2.00322200    0.88278000
 O                  0.77650300   -2.88994200    0.28965400
 O                  1.19293600   -0.73408600    0.81514000
 Zn                -0.67544300   -2.16485000   -1.33190800
 Br                -1.53521000   -4.16112600   -2.37411600
 H                  1.27460400    2.38834900   -1.36471300
 C                  3.04340600    1.26501900   -0.87289400
 C                  3.51011200    2.27797000   -0.02031000
 C                  3.89210100    0.16044600   -1.08259500
 C                  4.75788400    2.19737300    0.59708800
 H                  2.88222900    3.14798100    0.16334700
 C                  5.13560900    0.08787100   -0.46863900
 H                  3.58147000   -0.64676400   -1.73941500
 C                  5.60608800    1.10134700    0.38955600
 H                  5.06376600    3.00936200    1.24749800
 H                  5.75923900   -0.77903500   -0.66947300
 C                  6.99577800    0.97780600    1.03706400
 C                  7.31430400    2.16046400    1.97180900
 H                  8.30834300    2.02453000    2.41278800
 H                  7.32062500    3.11585500    1.43468300
 H                  6.59482900    2.23521000    2.79546400
 C                  7.06719300   -0.32483100    1.86965600
 H                  6.31493000   -0.32218300    2.66678500
 H                  6.89829100   -1.21401800    1.25339400
 H                  8.05573400   -0.42594700    2.33424900
 C                  8.07503200    0.93515100   -0.07185900
 H                  8.05618200    1.85195100   -0.67226700
 H                  9.07415500    0.83862300    0.37086400
 H                  7.92753100    0.08843500   -0.75057600
 H                  1.58904500   -0.40752900   -2.65466900

93   
4TS12-1    SCF Done:  E(UM06) =  -2212.81921315
 C                  2.03466400    0.47546700    3.04430700
 C                  1.67881000    1.67687000    3.65684100
 C                  0.71971900    2.50242600    3.00224400
 C                  0.17553600    2.06816600    1.76933100
 C                  1.41815300    0.13737300    1.82109600
 C                  0.27837400    3.76326600    3.52866100
 C                 -0.76927900    2.89903200    1.06497600
 C                 -1.18528300    4.13844800    1.60884000
 C                 -0.63095200    4.53920400    2.87072500
 C                 -2.12094900    4.92533000    0.87713700
 C                 -2.57351200    4.44154600   -0.35214200
 C                 -2.07658900    3.20200100   -0.80646000
 H                  0.68248300    4.10813400    4.47409300
 H                  1.69413900   -0.78785600    1.32742300
 H                 -0.93390400    5.48540200    3.30549900
 H                 -2.37656500    2.81046500   -1.77416900
 C                 -2.58623500    6.24907300    1.43380000
 H                 -3.05170300    6.12281600    2.41890000
 H                 -1.74382600    6.93993200    1.56239700
 H                 -3.31492100    6.73435200    0.78335800
 C                 -3.55620000    5.18729000   -1.22551000
 H                 -4.51399900    5.35014700   -0.71685400
 H                 -3.17315400    6.17057800   -1.52310800
 H                 -3.76138600    4.62412500   -2.14058700
 C                  2.28903500    2.11727300    4.96478800
 H                  2.99757300    1.38305300    5.34965200
 H                  2.82545600    3.06706900    4.84919400
 H                  1.51932300    2.27130200    5.73113600
 C                  3.06021700   -0.47726400    3.61348500
 H                  4.04158200    0.00172300    3.70996800
 H                  2.77327500   -0.84394300    4.60662200
 H                  3.18301800   -1.34456700    2.95889600
 N                  0.51681500    0.88531900    1.19299400
 N                 -1.21375300    2.44834400   -0.13452500
 Fe                -0.49773300    0.47832800   -0.79223900
 C                 -8.10971300   -4.92753300    0.46853100
 C                 -6.81714100   -4.68356000    0.01813100
 C                 -6.22567000   -3.42732300    0.22397100
 C                 -6.94260700   -2.42161500    0.88422800
 C                 -8.24244400   -2.68302200    1.33122500
 C                 -8.83356500   -3.92815200    1.12944200
 H                 -8.55611700   -5.90460000    0.30257500
 H                 -6.24191400   -5.44714500   -0.49644500
 H                 -6.50515900   -1.44435500    1.05377800
 H                 -8.79147300   -1.89630300    1.84267000
 H                 -9.84320800   -4.12115400    1.48014200
 O                 -4.95392400   -3.28740900   -0.25469200
 C                 -4.28688000   -2.04091300   -0.07867200
 H                 -4.21313900   -1.80059700    0.99263000
 H                 -4.85685500   -1.23574300   -0.56573000
 C                 -2.89778000   -2.16888500   -0.70048300
 H                 -2.38850100   -3.01632400   -0.22506200
 C                 -2.08580900   -0.88561100   -0.53784400
 H                 -1.90127800   -0.71611700    0.53768000
 H                 -2.68276600   -0.04872600   -0.93983800
 H                 -3.01772100   -2.42203300   -1.76131100
 C                  0.92230700   -1.09940000   -1.81303500
 C                 -0.51448700   -1.49857400   -1.73202800
 C                 -0.58499700    2.19404100   -5.02555600
 H                 -0.24497700    3.22099400   -5.19380600
 H                 -1.67268300    2.14074800   -5.10349900
 H                 -0.13309000    1.57559900   -5.80894100
 C                 -0.10498300    1.71259600   -3.66603800
 O                  1.14867500    1.81902300   -3.44434500
 O                 -0.94454900    1.24042300   -2.85074400
 H                 -0.64150900   -2.50301900   -1.33850600
 H                 -1.05824700   -1.36555200   -2.66518200
 Zn                 1.76773800    0.96421200   -1.72580500
 Br                 3.85627000    1.77829100   -0.95840500
 C                  1.90393400   -2.01049100   -1.14263900
 C                  1.58233100   -2.81562300   -0.03345400
 C                  3.21492300   -2.12817900   -1.63456600
 C                  2.51725000   -3.67689600    0.54147700
 H                  0.58278600   -2.77695900    0.39372900
 C                  4.14711100   -2.98854600   -1.05689100
 H                  3.51757600   -1.53094100   -2.49238800
 C                  3.82807000   -3.78854800    0.05044100
 H                  2.20452600   -4.28101900    1.39004600
 H                  5.14064200   -3.02524900   -1.49029200
 C                  4.82676900   -4.75738000    0.70790700
 C                  4.98849400   -4.40461100    2.20591400
 H                  4.03807200   -4.47678500    2.74598200
 H                  5.69656300   -5.09044300    2.68798700
 H                  5.36845100   -3.38345700    2.32793900
 C                  4.29750600   -6.20610000    0.58105700
 H                  4.18793400   -6.49036400   -0.47177300
 H                  4.99126600   -6.91254500    1.05423700
 H                  3.32019600   -6.32464600    1.06141800
 C                  6.21906300   -4.69483200    0.05087000
 H                  6.18330900   -4.97681600   -1.00748900
 H                  6.65780100   -3.69301800    0.12225100
 H                  6.89805000   -5.39213900    0.55522700
 H                  1.18733200   -0.96711200   -2.86956400

93   
4TS12-2  SCF Done:  E(UM06) =  -2212.81375702
 C                  2.21067400   -3.20619000   -2.19629700
 C                  1.21623100   -4.18255500   -2.32582000
 C                 -0.07707400   -3.89315700   -1.81082400
 C                 -0.29887600   -2.63964000   -1.19006600
 C                  1.87863400   -1.99389500   -1.56453300
 C                 -1.18428500   -4.80447000   -1.89041600
 C                 -1.58433900   -2.31852400   -0.63819800
 C                 -2.66396400   -3.22679700   -0.74505200
 C                 -2.41385300   -4.48510700   -1.39140500
 C                 -3.92902300   -2.85220500   -0.21083700
 C                 -4.04277400   -1.59450200    0.39309700
 C                 -2.89842100   -0.77978800    0.47282800
 H                 -1.03830300   -5.76996800   -2.36210800
 H                  2.63883700   -1.22656200   -1.44763600
 H                 -3.22271100   -5.20223400   -1.47814400
 H                 -2.95268000    0.19475600    0.94692400
 C                 -5.09902700   -3.80090700   -0.30683400
 H                 -5.32272200   -4.05383800   -1.35075400
 H                 -4.88754000   -4.74289400    0.21434700
 H                 -6.00412700   -3.37853500    0.13141400
 C                 -5.33639300   -1.07121400    0.97324900
 H                 -6.13142500   -1.02865200    0.21949500
 H                 -5.69820000   -1.69963300    1.79598700
 H                 -5.20079700   -0.05865200    1.36328800
 C                  1.48628100   -5.51398000   -2.98327300
 H                  2.51705300   -5.59834000   -3.32945300
 H                  1.30198400   -6.34097700   -2.28677500
 H                  0.83092700   -5.66893400   -3.84929100
 C                  3.62370900   -3.39524000   -2.69769300
 H                  4.12014200   -4.23701700   -2.20070600
 H                  3.65271700   -3.58789900   -3.77668900
 H                  4.22502800   -2.50152900   -2.50665200
 N                  0.67724500   -1.69702500   -1.07344800
 N                 -1.69996000   -1.11878000   -0.00443000
 Fe                 0.05049200    0.16904500   -0.10921800
 C                  8.97940300    3.13478100   -0.94560400
 C                  7.70871000    2.80043200   -1.40080200
 C                  6.66348600    2.59822700   -0.48575100
 C                  6.90676300    2.73377300    0.88691800
 C                  8.19071300    3.07067900    1.32885300
 C                  9.23083000    3.27305600    0.42437000
 H                  9.77962200    3.28944000   -1.66492200
 H                  7.49642600    2.69101400   -2.46001700
 H                  6.11498000    2.58045000    1.61113900
 H                  8.36952600    3.17338200    2.39620100
 H                 10.22403700    3.53458700    0.77764100
 O                  5.45364600    2.27494300   -1.03096600
 C                  4.34022100    2.06558400   -0.16248000
 H                  4.15600000    2.96744900    0.43917500
 H                  4.55372500    1.23692900    0.52863300
 C                  3.12382500    1.74798700   -1.03090100
 H                  2.98029400    2.58863900   -1.72374700
 C                  1.86226600    1.50209000   -0.21864200
 H                  1.58164200    2.36852900    0.38626900
 H                  2.03823500    0.64772200    0.47104400
 H                  3.37173300    0.87741500   -1.65450200
 C                 -2.94571000    4.15865600   -0.48508500
 C                 -1.85161200    3.35428400   -0.79803200
 C                 -2.00283700    2.14408200   -1.50464200
 C                 -3.32351800    1.78686900   -1.85763500
 C                 -4.41009800    2.59386600   -1.53740200
 C                 -4.25671400    3.80704700   -0.84323200
 H                 -2.75876200    5.08131200    0.05463500
 H                 -0.86362600    3.66809800   -0.47427500
 H                 -3.48946600    0.86505600   -2.41224200
 H                 -5.40136700    2.27146700   -1.84772600
 C                 -5.48436600    4.67511600   -0.51725500
 C                 -6.18871000    5.09064800   -1.83126500
 H                 -6.52074300    4.22008800   -2.40708800
 H                 -7.07172200    5.70636100   -1.61749000
 H                 -5.51359000    5.67337600   -2.46836500
 C                 -6.47520300    3.86849400    0.35626700
 H                 -6.00875600    3.57113100    1.30295300
 H                 -7.36305100    4.46995400    0.58939400
 H                 -6.81341900    2.95836900   -0.15077500
 C                 -5.10849600    5.95823400    0.24878000
 H                 -4.62971800    5.73477400    1.20922200
 H                 -4.42976000    6.59406800   -0.33092700
 H                 -6.01175400    6.54305600    0.45804200
 C                 -0.88871200    1.27929400   -1.88302000
 C                  0.47119100    1.67332500   -1.89820900
 C                 -1.34209900    2.29029700    3.58398300
 H                 -2.06528100    1.89403100    4.30205300
 H                 -1.79232600    3.07884100    2.97846700
 H                 -0.50914600    2.71122800    4.15953900
 C                 -0.81315100    1.17484400    2.70326600
 O                 -0.53765900    0.06725100    3.28445400
 O                 -0.66172600    1.39693100    1.47223600
 H                  0.71895200    2.72805600   -1.81897200
 H                  1.12172600    1.12402600   -2.57363700
 Zn                 0.32933800   -1.25583300    2.06629400
 Br                 0.95275200   -3.41200500    2.82305700
 H                 -1.14903200    0.40870900   -2.48219100

93  
4TS15-1  SCF Done:  E(UM06) =  -2212.78555965 
 C                  3.60177600    0.63400100   -1.49552800
 C                  3.82626300    2.01011600   -1.57806300
 C                  2.86589500    2.88495200   -0.99397900
 C                  1.73128200    2.32311600   -0.35788600
 C                  2.43741000    0.19154900   -0.83399800
 C                  2.98511200    4.31555300   -1.01343300
 C                  0.73013700    3.17359000    0.23487700
 C                  0.87645800    4.58179800    0.20121800
 C                  2.04193200    5.11977500   -0.44322900
 C                 -0.12860700    5.39365900    0.79871200
 C                 -1.21463600    4.75543800    1.40325900
 C                 -1.26907600    3.34888600    1.37611600
 H                  3.84652800    4.76763500   -1.49284000
 H                  2.25035600   -0.87726900   -0.75601300
 H                  2.17239300    6.19576100   -0.48012500
 H                 -2.09310200    2.82040100    1.84444900
 C                 -0.00212100    6.89741500    0.76896800
 H                  0.04678900    7.27017800   -0.26151200
 H                 -0.84572100    7.38725700    1.25678100
 H                  0.91260200    7.22928300    1.27577800
 C                 -2.34244500    5.50204000    2.07804900
 H                 -1.98169600    6.12511800    2.90508700
 H                 -2.86969000    6.16017600    1.37722200
 H                 -3.07641500    4.80213400    2.48731300
 C                  5.04617100    2.57706400   -2.26299200
 H                  5.68919100    1.79249100   -2.66362100
 H                  4.76408500    3.23340800   -3.09541400
 H                  5.64755800    3.17713700   -1.56892000
 C                  4.54180100   -0.40150300   -2.06733800
 H                  4.64328800   -0.30107400   -3.15488300
 H                  5.54626500   -0.32542700   -1.63566500
 H                  4.17818200   -1.41164300   -1.85886300
 N                  1.52954900    0.98410900   -0.28199100
 N                 -0.34862900    2.57173000    0.80632900
 Fe                -0.35121200    0.45346200    0.88039100
 C                  7.67866300   -3.52244500   -0.90603000
 C                  6.32292500   -3.77069900   -1.09368100
 C                  5.42239700   -3.59598700   -0.03113800
 C                  5.89336000   -3.17147100    1.21746900
 C                  7.26024400   -2.92712900    1.39010500
 C                  8.15830000   -3.09833100    0.33867700
 H                  8.36640600   -3.66542000   -1.73554300
 H                  5.93561300   -4.10793800   -2.05039900
 H                  5.21480100   -3.02626100    2.05014200
 H                  7.61682700   -2.59879200    2.36301600
 H                  9.21764200   -2.90777100    0.48374400
 O                  4.11013400   -3.85375700   -0.31896000
 C                  3.15536900   -3.81420000    0.74139000
 H                  3.08284600   -2.79387000    1.14418400
 H                  3.47591100   -4.47493400    1.55945600
 C                  1.81273800   -4.27368400    0.18197300
 H                  1.56307600   -3.66470800   -0.69953400
 C                  0.71058900   -4.20646800    1.19091900
 H                 -0.29714800   -4.46468200    0.88460700
 H                  1.93826900   -5.30119800   -0.20281700
 C                 -3.99655500   -3.10268300   -1.21885700
 C                 -2.69203800   -2.60812400   -1.15402400
 C                 -2.18613000   -2.02911500    0.01899200
 C                 -3.04652900   -1.96268600    1.13145600
 C                 -4.34243000   -2.46207800    1.05808500
 C                 -4.85667600   -3.04573800   -0.11497800
 H                 -4.33248800   -3.53608100   -2.15451100
 H                 -2.05720300   -2.67453800   -2.03561300
 H                 -2.70783000   -1.48516200    2.04663400
 H                 -4.97199100   -2.38267900    1.94049300
 C                 -6.30051500   -3.57632600   -0.14546900
 C                 -6.46414400   -4.68582600    0.92112700
 H                 -6.24661000   -4.31684100    1.92911100
 H                 -7.49248100   -5.06839300    0.92042600
 H                 -5.78862700   -5.52542300    0.71983000
 C                 -7.28255500   -2.42095900    0.16364800
 H                 -7.19450400   -1.62361500   -0.58299900
 H                 -8.31735300   -2.78591500    0.15324900
 H                 -7.09505300   -1.97890500    1.14780400
 C                 -6.67677200   -4.16932600   -1.51650000
 H                 -6.60846900   -3.42195400   -2.31507700
 H                 -6.03587100   -5.01718100   -1.78503400
 H                 -7.71071200   -4.53226600   -1.49070800
 C                 -0.78025800   -1.53494200    0.05551000
 H                 -0.26868800   -1.61063800   -0.90557900
 C                  0.03170100   -1.67091300    1.20429100
 C                 -0.39265600    0.89984200    4.92851500
 H                 -0.89872000    1.83292400    5.20036500
 H                  0.63300600    0.91798300    5.30272900
 H                 -0.94615900    0.08358100    5.40552000
 C                 -0.42398100    0.72169600    3.42065700
 O                 -1.54066500    0.65145200    2.82205400
 O                  0.66895800    0.64517100    2.77546200
 Zn                -1.79705300    0.83005400   -0.99804500
 Br                -3.03097400    1.51661100   -2.89956500
 H                  0.93869900   -4.32468500    2.24755700
 H                 -0.39480700   -1.88471300    2.17635200
 H                  1.10994300   -1.59146800    1.15959800

93   
6TS15-1  SCF Done:  E(UM06) =  -2212.79923283
 C                 10.15708500   -0.47136400    1.06785500
 C                  8.86916800   -0.82224000    0.68087900
 C                  7.80247500    0.05658300    0.91880900
 C                  8.03632100    1.28591700    1.54758000
 C                  9.33855200    1.62429500    1.93004500
 C                 10.40207100    0.75585500    1.69554900
 H                 10.97541600   -1.16074300    0.87819800
 H                  8.65692600   -1.76838600    0.19255800
 H                  7.22489500    1.97817400    1.74082600
 H                  9.51206900    2.58106000    2.41609400
 H                 11.40954900    1.02740800    1.99604800
 O                  6.57777000   -0.37797100    0.49972000
 C                  5.45536100    0.46207500    0.72718500
 H                  5.60118900    1.43590300    0.23764600
 H                  5.32860300    0.64311600    1.80481200
 C                  4.21416500   -0.23218000    0.15458800
 H                  4.37618700   -0.40398600   -0.91642300
 C                  3.00703600    0.61558700    0.39602100
 H                  2.59031900    0.63319000    1.40019600
 H                  4.11195400   -1.21487800    0.63069100
 C                  1.04933600   -0.22530900   -0.59415900
 C                  0.17500200    0.59948800    0.10152700
 C                 -1.79795400   -3.83208300    2.29257800
 C                 -2.88676600   -3.36581900    3.03078100
 C                 -3.46884200   -2.11722600    2.66320900
 C                 -2.92715200   -1.41148200    1.56159900
 C                 -1.34711700   -3.05067000    1.20872400
 C                 -4.58833500   -1.53830200    3.35174900
 C                 -3.48905700   -0.14188100    1.16387700
 C                 -4.59465600    0.40130000    1.86204800
 C                 -5.12417200   -0.34247100    2.97000800
 C                 -5.12904400    1.64901900    1.42549000
 C                 -4.52855800    2.27852600    0.33479800
 C                 -3.42497500    1.64370400   -0.27951800
 H                 -5.01862300   -2.06878500    4.19461700
 H                 -0.51683200   -3.40647900    0.60296600
 H                 -5.97339700    0.05522600    3.51512100
 H                 -2.93883400    2.10380600   -1.13563000
 C                 -6.31905200    2.24711000    2.13753500
 H                 -6.10516400    2.41245100    3.20044400
 H                 -6.61421600    3.20489900    1.70738900
 H                 -7.18728000    1.57863100    2.08426700
 C                 -5.00402600    3.59977100   -0.22417800
 H                 -6.04014900    3.54137500   -0.57881900
 H                 -4.95909400    4.39994600    0.52402600
 H                 -4.38251700    3.90512500   -1.07065200
 C                 -3.45763300   -4.15114900    4.18538100
 H                 -2.90704700   -5.07541600    4.36020700
 H                 -3.43470400   -3.56732400    5.11303100
 H                 -4.50544500   -4.41769700    3.99760000
 C                 -1.09117100   -5.13711400    2.57547300
 H                 -0.67162300   -5.16324000    3.58853300
 H                 -1.77057200   -5.99173900    2.47878200
 H                 -0.27020900   -5.29142500    1.87028200
 N                 -1.88050000   -1.89220300    0.84183300
 N                 -2.92068100    0.48274300    0.10795900
 Fe                -1.36750800   -0.77569700   -1.05571000
 Br                 1.25252000   -4.88514300   -2.09470300
 C                 -3.56259100   -0.10817200   -4.30906900
 H                 -3.06433400   -0.71898300   -5.07172800
 H                 -3.50107900    0.93768700   -4.61971100
 H                 -4.60284200   -0.43239700   -4.23403300
 C                 -2.85354100   -0.32882300   -2.99582000
 O                 -3.25780000   -1.20572700   -2.19012900
 O                 -1.79242700    0.35708300   -2.73204200
 Zn                -0.09816600   -2.81487000   -2.07126000
 H                 -0.10177300    0.28340500    1.10522700
 H                  2.91292200    1.55461000   -0.14402200
 H                  1.26746400   -1.22860500   -0.25054200
 C                  0.00950700    2.03105600   -0.13997200
 C                 -0.30153400    2.84964700    0.95752900
 C                  0.24178900    2.66605500   -1.37715900
 C                 -0.31473300    4.23546200    0.84990800
 H                 -0.49269100    2.38537800    1.92264000
 C                  0.21367200    4.05375400   -1.47881600
 H                  0.43735200    2.07097100   -2.26479400
 C                 -0.03722000    4.87795600   -0.36493500
 H                 -0.52409700    4.81448000    1.74154600
 H                  0.40398600    4.50176300   -2.45043500
 C                 -0.02819500    6.40919300   -0.48786800
 C                 -1.29539800    6.86080200   -1.25176900
 H                 -1.36468100    7.95556000   -1.27539700
 H                 -1.28690800    6.50027300   -2.28648700
 H                 -2.19996300    6.47311400   -0.76857600
 C                 -0.01905700    7.08569700    0.89775600
 H                  0.83086300    6.74802600    1.50216800
 H                  0.06070900    8.17175500    0.78232600
 H                 -0.93740700    6.88411500    1.46048900
 C                  1.22858100    6.88059400   -1.25511400
 H                  2.14344700    6.51585800   -0.77472600
 H                  1.23216700    6.53184500   -2.29274400
 H                  1.26964100    7.97597600   -1.27757800
 H                  1.41970700    0.01936400   -1.58513100

93   
4TS16-1  SCF Done:  E(UM06) =  -2212.80301393
  C                 -3.33632500    0.33488000    1.83317700
 C                 -3.77206400    1.66720400    1.88276000
 C                 -3.07495400    2.62245200    1.09543700
 C                 -1.97278000    2.19752700    0.31422700
 C                 -2.22245500    0.02657100    1.03912300
 C                 -3.43005100    4.01350800    1.03504400
 C                 -1.26271100    3.12697800   -0.51361700
 C                 -1.63595100    4.49734000   -0.56312700
 C                 -2.75002700    4.90019900    0.25263000
 C                 -0.89632800    5.36909900   -1.40786500
 C                  0.15537200    4.82521300   -2.16269600
 C                  0.44287500    3.46081800   -2.03540800
 H                 -4.26504600    4.36828600    1.62951300
 H                 -1.87066600   -1.00029800    1.00620100
 H                 -3.06680600    5.93663600    0.24702500
 H                  1.25618900    3.01461500   -2.59862900
 C                 -1.19595600    6.84234600   -1.52857300
 H                 -0.30305600    7.43808400   -1.30244300
 H                 -1.49154200    7.09747600   -2.55455300
 H                 -1.99095000    7.17829800   -0.86301100
 C                  0.99334400    5.66335800   -3.09658300
 H                  0.38534800    6.13843400   -3.87673500
 H                  1.51442400    6.46802800   -2.56257000
 H                  1.75188000    5.05096500   -3.59300800
 C                 -4.94301200    2.09102000    2.73489400
 H                 -5.36460600    1.25299600    3.29167800
 H                 -4.64625600    2.85567500    3.46346800
 H                 -5.74776400    2.52121200    2.12536800
 C                 -4.00323600   -0.78517800    2.59782300
 H                 -3.94543200   -0.62847200    3.68181200
 H                 -5.06278500   -0.88595500    2.33529300
 H                 -3.52253400   -1.74290600    2.37679400
 N                 -1.53364600    0.90507400    0.30496100
 N                 -0.22169000    2.62465100   -1.23448700
 Fe                 0.27327600    0.56442400   -0.86406100
 C                 -7.65296000   -3.98917200    0.46559400
 C                 -6.28955500   -4.23807300    0.58056300
 C                 -5.41543300   -3.85558600   -0.44901900
 C                 -5.92226400   -3.22142700   -1.59079100
 C                 -7.29624200   -2.97811800   -1.69096400
 C                 -8.16770300   -3.35659800   -0.67211800
 H                 -8.31972900   -4.29431300    1.26795400
 H                 -5.87456000   -4.73300000    1.45333300
 H                 -5.26568400   -2.91805200   -2.39798100
 H                 -7.67968900   -2.48687600   -2.58172100
 H                 -9.23315700   -3.16550900   -0.76057200
 O                 -4.09620700   -4.14414200   -0.24448400
 C                 -3.16349400   -3.82408300   -1.27322400
 H                 -3.16344000   -2.73964600   -1.45554400
 H                 -3.45130600   -4.32164100   -2.21081700
 C                 -1.78246500   -4.29473900   -0.82912400
 H                 -1.53305200   -3.82211100    0.13247900
 C                 -0.72769300   -3.99651600   -1.84534400
 H                  0.29782100   -4.27845900   -1.63235500
 H                 -1.84195100   -5.37650200   -0.61950800
 C                  3.95110500   -2.58177100    1.22334900
 C                  2.63836200   -2.12338200    1.11363500
 C                  1.99925900   -1.99990600   -0.13381400
 C                  2.74467300   -2.37782200   -1.26691700
 C                  4.05313300   -2.83693700   -1.14923400
 C                  4.69737600   -2.95161400    0.09476300
 H                  4.38706300   -2.64668400    2.21414700
 H                  2.09814700   -1.85121900    2.01860200
 H                  2.29817600   -2.31759700   -2.25443900
 H                  4.57885700   -3.12413700   -2.05654700
 C                  6.14067100   -3.47665000    0.17004400
 C                  6.19309300   -4.91373800   -0.40271100
 H                  5.86290600   -4.94783000   -1.44660900
 H                  7.21698100   -5.30601700   -0.36337400
 H                  5.54807400   -5.58755700    0.17298400
 C                  7.07032300   -2.56085600   -0.66180700
 H                  7.05633800   -1.53549300   -0.27493800
 H                  8.10402400   -2.92669400   -0.62231200
 H                  6.77124200   -2.52653000   -1.71520100
 C                  6.67332800   -3.51481400    1.61500700
 H                  6.68105300   -2.51904100    2.07244600
 H                  6.07683600   -4.17872700    2.25114800
 H                  7.70294900   -3.89060700    1.61966700
 C                  0.60052800   -1.52652400   -0.20801000
 H                  0.06683900   -1.60761300    0.73758600
 C                 -0.16957800   -1.54048800   -1.39038300
 C                  4.26735800    0.95484600   -2.69225700
 H                  4.93317700    1.81300900   -2.56454200
 H                  3.88305500    0.91582300   -3.71334700
 H                  4.85272400    0.05064200   -2.49229400
 C                  3.13490900    1.01858300   -1.68733300
 O                  1.95550000    0.79605300   -2.09908800
 O                  3.45197500    1.28581400   -0.48433200
 Zn                 1.98502400    1.10610000    0.89219000
 Br                 2.38268400    1.60545100    3.17403000
 H                 -0.99813400   -3.92359700   -2.89618800
 H                  0.27676400   -1.63165100   -2.37386000
 H                 -1.25017100   -1.45181600   -1.35854700

93   
6TS16-1  SCF Done:  E(UM06) =  -2212.79153835
 C                  1.43727600   -3.08510100   -3.10272100
 C                  2.56366900   -3.84394800   -2.72323800
 C                  3.08017000   -3.65804700   -1.41613300
 C                  2.45770700   -2.72091700   -0.55590900
 C                  0.90472500   -2.18028900   -2.18479600
 C                  4.21266900   -4.37078900   -0.88811200
 C                  2.94277000   -2.50034300    0.76509900
 C                  4.06171800   -3.21492600    1.27207200
 C                  4.67534800   -4.16304400    0.37915300
 C                  4.48463800   -2.95073300    2.59960500
 C                  3.76847900   -1.99452600    3.35060700
 C                  2.69761800   -1.33209200    2.75203400
 H                  4.71503000   -5.09507000   -1.52006500
 H                  0.04258300   -1.58539700   -2.46963900
 H                  5.53306900   -4.73244100    0.71777300
 H                  2.13511200   -0.58396900    3.30114100
 C                  5.65349100   -3.65033900    3.24368700
 H                  6.39021400   -2.92187600    3.60452000
 H                  5.32700600   -4.22580900    4.11985800
 H                  6.16990200   -4.33550400    2.57146400
 C                  4.12434000   -1.65712400    4.77725500
 H                  4.06819700   -2.53557800    5.43235500
 H                  5.14351100   -1.25904300    4.86044200
 H                  3.44138700   -0.90142200    5.17753600
 C                  3.20602700   -4.82993800   -3.66627100
 H                  2.70506100   -4.84952100   -4.63538700
 H                  4.25946500   -4.58147800   -3.84523900
 H                  3.17923400   -5.84912700   -3.25988200
 C                  0.78008000   -3.19793000   -4.45865900
 H                  1.46712800   -2.92771900   -5.26955600
 H                  0.41999600   -4.21420800   -4.65933100
 H                 -0.08155400   -2.52590000   -4.52518000
 N                  1.38301700   -1.96898200   -0.94982400
 N                  2.28724400   -1.55039500    1.49761700
 Fe                 0.79042100   -0.49255400    0.46040800
 C                 -9.71240200   -3.52313000    1.44247600
 C                 -8.34895500   -3.25073700    1.44885500
 C                 -7.79994200   -2.39248700    0.48408200
 C                 -8.62910200   -1.81220000   -0.48398800
 C                 -9.99857800   -2.09626100   -0.47674000
 C                -10.54877500   -2.94758600    0.47882200
 H                -10.12580600   -4.18955300    2.19501900
 H                 -7.68539000   -3.68807400    2.18867000
 H                 -8.22495100   -1.14631100   -1.23769800
 H                -10.63388000   -1.64059500   -1.23201000
 H                -11.61337900   -3.16184800    0.47605800
 O                 -6.45268300   -2.18630800    0.57158300
 C                 -5.83798300   -1.32157600   -0.37920400
 H                 -6.28386700   -0.31846100   -0.32374400
 H                 -5.99342000   -1.70601400   -1.39732200
 C                 -4.34151400   -1.25576900   -0.05759800
 H                 -4.23398000   -0.90081500    0.97613100
 C                 -3.60415400   -0.36483500   -1.00801100
 H                 -3.39974900   -0.72335200   -2.01351500
 H                 -3.94321100   -2.27905100   -0.08612400
 C                 -0.41812900    4.33256700   -1.37422500
 C                 -0.22854000    2.96188900   -1.53606600
 C                 -0.81710500    2.02954900   -0.66512800
 C                 -1.61879100    2.53824700    0.37151500
 C                 -1.80615000    3.90856600    0.52568300
 C                 -1.21411400    4.84478100   -0.33943700
 H                  0.06994100    5.00068200   -2.07473700
 H                  0.39814600    2.60834000   -2.35268800
 H                 -2.10326400    1.85979300    1.06666100
 H                 -2.44200500    4.25070000    1.33834600
 C                 -1.46640900    6.34687900   -0.13770600
 C                 -2.98332000    6.62791200   -0.26251200
 H                 -3.56216400    6.07312200    0.48369100
 H                 -3.18968600    7.69569400   -0.11961300
 H                 -3.35327500    6.33904500   -1.25314600
 C                 -0.97889300    6.76974800    1.26840500
 H                  0.09549900    6.58461500    1.38081400
 H                 -1.16028000    7.83944500    1.43065000
 H                 -1.49850200    6.22086100    2.06135500
 C                 -0.72896000    7.20637800   -1.18152600
 H                  0.35660300    7.06637200   -1.12977100
 H                 -1.05517500    6.97545600   -2.20209500
 H                 -0.93636200    8.26706800   -1.00032700
 C                 -0.60638500    0.58505400   -0.89189600
 H                 -0.24919500    0.35898900   -1.89382600
 C                 -1.32615400   -0.42952500   -0.22702500
 C                  0.66510600    2.63160300    3.47424700
 H                  1.54932000    3.01444000    3.99093900
 H                  0.05699000    2.02651300    4.14960800
 H                  0.07940100    3.49321800    3.13618300
 C                  1.08138100    1.83389700    2.25590700
 O                  0.49814400    0.70977000    2.07278900
 O                  1.96374400    2.32930100    1.50138000
 Zn                 2.32159400    1.32164500   -0.28876400
 Br                 3.95228100    2.16961300   -1.79822100
 H                 -3.68840000    0.71235800   -0.90205700
 H                 -1.79002100   -0.26496300    0.73898500
 H                 -1.34651800   -1.44674300   -0.60140300

92   
4TS29  SCF Done:  E(UM06) =  -1985.55430534 
 C                  3.49910400    0.33695900   -1.26816700
 C                  3.92226400    1.66743300   -1.29550600
 C                  3.00911400    2.67320600   -0.86718600
 C                  1.72962200    2.27561400   -0.41697900
 C                  2.20033800    0.06052500   -0.79175700
 C                  3.30538100    4.07893400   -0.87868900
 C                  0.75884700    3.25716500   -0.02355600
 C                  1.06344000    4.63491900   -0.06808500
 C                  2.38186600    5.00984000   -0.49783500
 C                  0.04988100    5.56750400    0.29626800
 C                 -1.20057600    5.06965300    0.66728200
 C                 -1.39691800    3.67218400    0.67595300
 H                  4.28448500    4.40850900   -1.20870900
 H                  1.85597500   -0.96966000   -0.76983800
 H                  2.64576600    6.06133800   -0.53210500
 H                 -2.35367900    3.24741400    0.96080800
 C                  0.34170800    7.04778000    0.25960700
 H                  0.58641700    7.37636500   -0.75822700
 H                 -0.50757200    7.64023700    0.60211300
 H                  1.19981500    7.29862100    0.89493400
 C                 -2.36220500    5.95608700    1.05432200
 H                 -2.12956100    6.57777400    1.92730500
 H                 -2.64712500    6.62984100    0.23776200
 H                 -3.23983200    5.35250400    1.30217000
 C                  5.29858500    2.05462500   -1.77783500
 H                  5.90187100    1.18252700   -2.03238800
 H                  5.23842200    2.69117000   -2.66946100
 H                  5.83992700    2.62287900   -1.01186000
 C                  4.36123700   -0.81975900   -1.71778300
 H                  4.66005500   -0.71725200   -2.76768100
 H                  5.27650100   -0.90519400   -1.12092400
 H                  3.82339800   -1.76670400   -1.61838600
 N                  1.34194900    0.97539000   -0.36597800
 N                 -0.45884900    2.79451900    0.35064800
 Fe                -0.68381700    0.79805000    0.33478300
 C                  7.06567000   -4.30448600   -0.55691700
 C                  5.69185000   -4.47386800   -0.69115100
 C                  4.82306200   -3.97887700    0.29397800
 C                  5.34343800   -3.31531900    1.41203000
 C                  6.72843000   -3.15317100    1.53208300
 C                  7.59519600   -3.64152300    0.55657300
 H                  7.72818400   -4.69453600   -1.32523500
 H                  5.26461600   -4.98803500   -1.54666600
 H                  4.69040700   -2.92516600    2.18420400
 H                  7.12394500   -2.63841100    2.40394200
 H                  8.66857000   -3.51255600    0.66039100
 O                  3.49075800   -4.18263800    0.06229900
 C                  2.55024500   -3.77776600    1.05406500
 H                  2.60259100   -2.68918100    1.20006100
 H                  2.78640400   -4.25489100    2.01616700
 C                  1.16355100   -4.19800900    0.57699900
 H                  0.99175800   -3.79713800   -0.43212000
 C                  0.07024600   -3.76514700    1.50439000
 H                 -0.94869500   -4.04515200    1.25668700
 H                  1.16120000   -5.29508100    0.45852700
 C                 -4.38672100   -2.54067800   -1.56618800
 C                 -3.05832500   -2.13954400   -1.43317400
 C                 -2.52862900   -1.76437400   -0.18901700
 C                 -3.39597300   -1.79265800    0.91904300
 C                 -4.72019400   -2.18881300    0.77758400
 C                 -5.25373200   -2.57706100   -0.46556000
 H                 -4.74075800   -2.81870200   -2.55256400
 H                 -2.42200700   -2.10287500   -2.31251000
 H                 -3.04238900   -1.46684800    1.89131600
 H                 -5.35455900   -2.18884400    1.65995000
 C                 -6.72658100   -3.00867000   -0.57007700
 C                 -6.96373000   -4.24916100    0.32447000
 H                 -6.73239600   -4.04299700    1.37490800
 H                 -8.01283400   -4.56610000    0.26904300
 H                 -6.33752400   -5.08944000    0.00270100
 C                 -7.63838600   -1.85248500   -0.09322800
 H                 -7.48919900   -0.95834000   -0.70881100
 H                 -8.69365800   -2.14476500   -0.16444000
 H                 -7.43804600   -1.57769800    0.94764000
 C                 -7.13041100   -3.37248200   -2.01174700
 H                 -7.01303000   -2.52314700   -2.69411800
 H                 -6.53942100   -4.20890600   -2.40236300
 H                 -8.18414200   -3.67366600   -2.03484600
 C                 -1.10035300   -1.41556700   -0.09450600
 H                 -0.56635900   -1.46182600   -1.04079300
 C                 -0.36042500   -1.45289700    1.07831600
 C                 -1.72426400    1.37724700    4.25790800
 H                 -2.26041600    2.33313700    4.24596000
 H                 -0.95014600    1.40552100    5.02727100
 H                 -2.45909500    0.60081000    4.49625900
 C                 -1.11174600    1.11573200    2.89159500
 O                 -1.93340800    0.96854200    1.90560800
 O                  0.12536100    1.04948700    2.73509300
 Br                -1.58995700    1.16391700   -2.09678100
 H                  0.28661700   -3.68350900    2.56822600
 H                 -0.84192800   -1.43314300    2.04626700
 H                  0.70839900   -1.28631100    1.09057400

 
 92   
6TS29  SCF Done:  E(UM06) = -1985.59099238
 C                  3.07381300    1.47852000   -1.86497600
 C                  3.02827400    2.86712200   -1.99946700
 C                  1.96861900    3.57565400   -1.36045700
 C                  1.01575300    2.84496800   -0.61266600
 C                  2.06589900    0.85551400   -1.09904900
 C                  1.80594000    5.00091200   -1.44525100
 C                 -0.08103200    3.53322000    0.03052800
 C                 -0.23099300    4.93262400   -0.09204800
 C                  0.76150100    5.64486900   -0.84630000
 C                 -1.35809100    5.55179200    0.52682400
 C                 -2.26598000    4.74724100    1.21746900
 C                 -2.01001700    3.36398600    1.28145500
 H                  2.52913100    5.57939600   -2.00927500
 H                  2.07745600   -0.22655200   -0.99061000
 H                  0.67550200    6.72115200   -0.94825000
 H                 -2.69015800    2.69714800    1.80469300
 C                 -1.55042300    7.04338500    0.41802800
 H                 -1.63897700    7.35560200   -0.62945200
 H                 -2.44925600    7.37410800    0.94000300
 H                 -0.69754000    7.58296300    0.84755500
 C                 -3.51259100    5.26614100    1.89480800
 H                 -3.28107000    5.97969300    2.69439700
 H                 -4.18310600    5.76685600    1.18713200
 H                 -4.07112700    4.43861600    2.34273400
 C                  4.06085600    3.62166500   -2.80065000
 H                  4.81033200    2.95715900   -3.23220900
 H                  3.59396100    4.17588700   -3.62387600
 H                  4.58583600    4.35398400   -2.17513100
 C                  4.13859700    0.61415400   -2.50205100
 H                  4.12769100    0.69640400   -3.59566300
 H                  5.14470700    0.88755300   -2.16322100
 H                  3.98669100   -0.43964700   -2.25002500
 N                  1.07664200    1.49427000   -0.49316900
 N                 -0.96507600    2.78420900    0.72100200
 Fe                -0.68164500    0.66181500    0.59684700
 C                  7.84086700   -3.20198200   -0.51240100
 C                  6.49699800   -3.43686000   -0.78140000
 C                  5.54110000   -3.28529700    0.23420100
 C                  5.94200300   -2.88454700    1.51485700
 C                  7.29772800   -2.65365500    1.76956800
 C                  8.25239000   -2.81189400    0.76733900
 H                  8.57297600   -3.33024400   -1.30535500
 H                  6.15958200   -3.74845000   -1.76532000
 H                  5.21827200   -2.74913500    2.31024700
 H                  7.59991200   -2.34770400    2.76790700
 H                  9.30329200   -2.63654200    0.97714700
 O                  4.25021800   -3.55341500   -0.12376600
 C                  3.25111100   -3.53434000    0.88975800
 H                  3.12026900   -2.51056300    1.27032400
 H                  3.55681100   -4.16675700    1.73537300
 C                  1.95443200   -4.05989200    0.28830100
 H                  1.72208600   -3.49559800   -0.62637700
 C                  0.81563100   -3.96650100    1.25452500
 H                 -0.15299200   -4.34807600    0.94776200
 H                  2.11785500   -5.09941300   -0.04075600
 C                 -3.59320000   -3.35298100   -1.70355800
 C                 -2.34614800   -2.76402900   -1.52417100
 C                 -1.93695700   -2.29766100   -0.26715900
 C                 -2.85005000   -2.39277300    0.79960600
 C                 -4.09841200   -2.96905000    0.60855900
 C                 -4.49587100   -3.48387800   -0.63972800
 H                 -3.85523500   -3.70775900   -2.69354000
 H                 -1.67479800   -2.65677900   -2.37198900
 H                 -2.59631000   -1.97640700    1.77052000
 H                 -4.77965000   -3.01543800    1.45396300
 C                 -5.86206400   -4.16776700   -0.78984400
 C                 -5.93167800   -5.36448800    0.18920200
 H                 -5.82380400   -5.04336700    1.23056800
 H                 -6.89355300   -5.88325700    0.09581500
 H                 -5.13291400   -6.08559400   -0.02108700
 C                 -6.98833600   -3.16074200   -0.45949400
 H                 -6.96024900   -2.30666600   -1.14550900
 H                 -7.97020300   -3.64195900   -0.55028900
 H                 -6.89895900   -2.77093300    0.55991100
 C                 -6.09063100   -4.69986300   -2.21690800
 H                 -6.08213000   -3.89246700   -2.95780700
 H                 -5.32749800   -5.43315100   -2.50258000
 H                 -7.06602900   -5.19548800   -2.27682500
 C                 -0.58509000   -1.76649800   -0.12079000
 H                 -0.05736700   -1.59126700   -1.05734900
 C                  0.13877400   -1.74948400    1.04986100
 C                 -0.58850000    0.83716300    4.66117200
 H                 -1.30902300    1.62372300    4.91120200
 H                  0.37915200    1.07025600    5.10999300
 H                 -0.97556900   -0.09819700    5.07992100
 C                 -0.46386300    0.71798600    3.15429500
 O                 -1.53082400    0.44602700    2.47786800
 O                  0.63781800    0.88097300    2.58085600
 Br                -2.11766300    0.85923900   -1.55950800
 H                  1.02318900   -4.02727600    2.32156800
 H                 -0.35072700   -1.84394500    2.01178700
 H                  1.15370400   -1.36687000    1.08032200

