2
CuI   SCF Done:  E(RM06) =  -208.8312141
 Cu                 0.00000000    0.00000000   -1.61585400
 I                  0.00000000    0.00000000    0.88414600
 
3
ZnCl2   SCF Done:  E(RM06) =  -1147.678568
 Zn                 0.00000000    0.00000000    0.00000000
 Cl                 0.00000000    0.00000000    2.24000000
 Cl                 0.00000000    0.00000000   -2.24000000

37
Mn(Por)(2)   SCF Done:  E(RM06) =  -1092.2535727
 C                 -1.05170300   -2.87676400    0.00006700
 C                 -0.60578400   -4.25141600    0.00040300
 C                  0.75586000   -4.22726300    0.00060200
 C                  1.15279900   -2.83770600    0.00023500
 N                  0.03598300   -2.03339300   -0.00014800
 H                 -1.26155700   -5.11333200    0.00059000
 H                  1.44183300   -5.06534300    0.00098100
 C                  2.87677600   -1.05170000    0.00002700
 C                  4.25143100   -0.60579000    0.00022600
 C                  4.22728900    0.75585500   -0.00006100
 C                  2.83773400    1.15280200   -0.00016200
 N                  2.03341600    0.03599200   -0.00016000
 H                  5.11334200   -1.26157000    0.00042800
 H                  5.06537600    1.44181900   -0.00007400
 C                  1.05169500    2.87675900    0.00009800
 C                  0.60579400    4.25141900    0.00040000
 C                 -0.75585100    4.22729200    0.00050900
 C                 -1.15280900    2.83773900    0.00021600
 N                 -0.03600800    2.03341300    0.00001400
 H                  1.26158500    5.11332200    0.00056000
 H                 -1.44181100    5.06538200    0.00082600
 C                 -4.25141700    0.60578800   -0.00001400
 C                 -4.22727900   -0.75585600   -0.00012700
 C                 -2.83772300   -1.15280600   -0.00013100
 N                 -2.03340400   -0.03599900   -0.00000300
 H                 -5.11332500    1.26157200    0.00001600
 H                 -5.06536200   -1.44182500   -0.00022100
 C                 -2.38261700   -2.46838900   -0.00004800
 C                  2.46838400   -2.38260700    0.00019400
 C                 -2.87676000    1.05169800   -0.00000700
 C                 -2.46838700    2.38261400    0.00012900
 C                  2.38260800    2.46837900   -0.00007300
 Mn                -0.00000700   -0.00001600   -0.00066800
 H                  3.25001400   -3.13689500    0.00042400
 H                  3.13687900    3.25002400    0.00000200
 H                 -3.25003000    3.13688700    0.00031800
 H                 -3.13690200   -3.25002100    0.00001300

37
Mn(Por)(4)   SCF Done:  E(RM06) =  -1092.344648
 C                  2.86367500   -1.07418700    0.00005000
 C                  4.24359100   -0.63600200    0.00038600
 C                  4.22968800    0.72236600    0.00059300
 C                  2.84110800    1.13224000    0.00022600
 N                  2.02280200    0.02055100   -0.00017900
 H                  5.09963000   -1.29935000    0.00057200
 H                  5.07191800    1.40315800    0.00098100
 C                  1.07475100    2.86916700    0.00005300
 C                  0.64061200    4.23885500    0.00023200
 C                 -0.72688600    4.22489400   -0.00007300
 C                 -1.13300000    2.84664700   -0.00015300
 N                 -0.02072600    2.03341300   -0.00011500
 H                  1.30118300    5.09702600    0.00041400
 H                 -1.40489600    5.06935400   -0.00011700
 C                 -2.86367000    1.07417800    0.00006600
 C                 -4.24359400    0.63601000    0.00038300
 C                 -4.22971400   -0.72235700    0.00050400
 C                 -2.84114000   -1.13224900    0.00020200
 N                 -2.02282100   -0.02057500   -0.00002900
 H                 -5.09962000    1.29937500    0.00054900
 H                 -5.07195500   -1.40313700    0.00084600
 C                 -0.64061200   -4.23884100   -0.00002000
 C                  0.72688600   -4.22488400   -0.00013900
 C                  1.13300300   -2.84663700   -0.00011400
 N                  0.02073200   -2.03340100    0.00005600
 H                 -1.30118700   -5.09700700   -0.00001800
 H                  1.40489900   -5.06934100   -0.00026900
 C                  2.45431600   -2.39887600   -0.00004700
 C                  2.40491700    2.44830400    0.00020600
 C                 -1.07475000   -2.86915100    0.00001900
 C                 -2.40492400   -2.44830600    0.00014200
 C                 -2.45430700    2.39886700   -0.00008700
 Mn                 0.00001700   -0.00000700   -0.00065700
 H                  3.16653100    3.22253200    0.00043700
 H                 -3.23160500    3.15734700   -0.00001600
 H                 -3.16652300   -3.22254900    0.00034000
 H                  3.23160100   -3.15736900    0.00000800
 
37
Mn(Por)(6)   SCF Done:  E(RM06) =  -1092.368084
 C                 -1.02813200   -2.92883400    0.00027200
 C                 -0.56199300   -4.30131200    0.00125400
 C                  0.80482800   -4.26221300    0.00190400
 C                  1.19205800   -2.86535200    0.00062900
 N                  0.05898000   -2.09402300   -0.00062500
 H                 -1.19924500   -5.17766000    0.00191300
 H                  1.49154700   -5.10029400    0.00317400
 C                  2.92890000   -1.02816200    0.00000300
 C                  4.30141400   -0.56215200    0.00090600
 C                  4.26244800    0.80467900   -0.00017200
 C                  2.86561500    1.19203400   -0.00048200
 N                  2.09419800    0.05903700   -0.00058000
 H                  5.17769600   -1.19949800    0.00162900
 H                  5.10060400    1.49130500   -0.00021300
 C                  1.02811900    2.92882500    0.00033600
 C                  0.56213700    4.30137000    0.00144300
 C                 -0.80471500    4.26249800    0.00178300
 C                 -1.19212400    2.86567400    0.00063400
 N                 -0.05918000    2.09424500   -0.00007900
 H                  1.19954500    5.17760500    0.00211100
 H                 -1.49132500    5.10066500    0.00298300
 C                 -4.30136400    0.56198600    0.00034800
 C                 -4.26236200   -0.80486300    0.00002500
 C                 -2.86550600   -1.19213500   -0.00022700
 N                 -2.09417800   -0.05912000    0.00002500
 H                 -5.17765900    1.19930500    0.00054400
 H                 -5.10045700   -1.49156500   -0.00014400
 C                 -2.36924300   -2.50723100    0.00004700
 C                  2.50718400   -2.36915800    0.00044500
 C                 -2.92884700    1.02808000    0.00004300
 C                 -2.50720800    2.36927300    0.00037600
 C                  2.36922600    2.50712300   -0.00017100
 Mn                -0.00007600   -0.00006400   -0.00250300
 H                  3.29710800   -3.11574400    0.00120700
 H                  3.11572600    3.29711700    0.00021800
 H                 -3.29719300    3.11577300    0.00117600
 H                 -3.11580900   -3.29716700    0.00041500 

13
1a   SCF Done:  E(RM06) =  -411.7113978
 C                  0.31735000    0.73599400   -0.00012000
 C                 -0.91741000    1.42755700   -0.00012400
 C                 -2.07258600    0.68354800    0.00008700
 C                 -2.02914400   -0.74316700    0.00034500
 C                 -0.83079900   -1.40080500    0.00032800
 H                 -0.91749000    2.51105500   -0.00017700
 H                 -3.03688800    1.18127000    0.00012000
 H                 -2.94710700   -1.31937400    0.00049600
 H                 -0.69371200   -2.47429400    0.00037400
 N                  0.30778100   -0.64005600    0.00007100
 N                  1.59601000   -1.07849200   -0.00046500
 N                  2.32673100    0.00129300   -0.00022800
 N                  1.59672400    1.12905300    0.00006300

50
IN1(2)   SCF Done:  E(RM06) =  -1504.0192894
 C                  3.09067000   -1.29724400    0.03803400
 C                  3.71825700   -2.57778100    0.27335900
 C                  2.77425200   -3.52990200    0.03366000
 C                  1.57146300   -2.83358600   -0.36539100
 N                  1.78369200   -1.47629100   -0.35086000
 H                  4.74791700   -2.71348700    0.58097200
 H                  2.87205100   -4.60660900    0.10008100
 C                 -0.75307100   -2.81537900   -1.22783600
 C                 -1.92001500   -3.48789400   -1.75158000
 C                 -2.77564300   -2.51952900   -2.18274200
 C                 -2.14074600   -1.24873100   -1.91639600
 N                 -0.91220500   -1.44857100   -1.32337500
 H                 -2.04576500   -4.56294600   -1.79383600
 H                 -3.74697600   -2.63939000   -2.64723600
 C                 -2.09787500    1.23163500   -1.95713200
 C                 -2.69525100    2.51146400   -2.25958000
 C                 -1.80381500    3.46648300   -1.87116200
 C                 -0.65503100    2.77509200   -1.33485300
 N                 -0.85807800    1.41197800   -1.38307800
 H                 -3.66704200    2.64647900   -2.71896100
 H                 -1.89491000    4.54288900   -1.95119900
 C                  2.90618500    3.42099300   -0.12857300
 C                  3.81461200    2.44759300    0.15355400
 C                  3.13886000    1.18059500   -0.02479100
 N                  1.83975400    1.38837300   -0.42096600
 H                  3.04285500    4.49539600   -0.11200700
 H                  4.84928300    2.55869000    0.45416900
 C                  3.72059500   -0.06530800    0.18880100
 C                  0.38588000   -3.45630700   -0.75220000
 C                  1.67636000    2.74990900   -0.49253200
 C                  0.50884500    3.39623900   -0.89206900
 C                 -2.69450300   -0.00376100   -2.20587300
 Mn                 0.39723000   -0.03276200   -0.71793500
 C                 -1.26464700    0.07363800    1.89010600
 C                 -2.61268000    0.03785200    1.47158700
 C                 -3.58366600    0.05660700    2.44536000
 C                 -3.24454300    0.10990200    3.82860900
 C                 -1.93529100    0.14369500    4.21705500
 H                 -2.84436800   -0.00243800    0.41560700
 H                 -4.63012600    0.02979900    2.15914400
 H                 -4.02066800    0.12355100    4.58535100
 H                 -1.56825900    0.18392700    5.23433400
 N                 -0.98521400    0.12425100    3.23148400
 N                  0.36517100    0.14722300    3.40285600
 N                  0.87301300    0.11306100    2.21223900
 N                 -0.07451500    0.06821200    1.25771700
 H                  0.36864600   -4.54236900   -0.72910600
 H                  4.75913800   -0.07775900    0.50736600
 H                  0.52511900    4.48248000   -0.90715700
 H                 -3.67416900    0.00554600   -2.67574400

50
IN1(4)   SCF Done:  E(RM06) =  -1504.077342
 C                  3.03872100   -1.44468200    0.49778000
 C                  3.55794900   -2.77298900    0.73254800
 C                  2.67831400   -3.64617100    0.16437900
 C                  1.62102200   -2.85251900   -0.42053600
 N                  1.85913500   -1.51784100   -0.20177800
 H                  4.47608500   -2.99493700    1.26274300
 H                  2.73184600   -4.72765900    0.13325300
 C                 -0.47984000   -2.62878800   -1.73135700
 C                 -1.56414200   -3.19173300   -2.50236800
 C                 -2.31269800   -2.14482600   -2.95544400
 C                 -1.68926200   -0.93956400   -2.45911200
 N                 -0.58017700   -1.25779400   -1.71123600
 H                 -1.71669300   -4.24993500   -2.67710800
 H                 -3.20057200   -2.17437700   -3.57558400
 C                 -1.55115100    1.53638200   -2.25583700
 C                 -2.03548100    2.86753900   -2.54104400
 C                 -1.17913200    3.73787300   -1.93222300
 C                 -0.16744700    2.94103300   -1.27739900
 N                 -0.41778900    1.60464600   -1.48053800
 H                 -2.91145900    3.09535400   -3.13644100
 H                 -1.21382900    4.82061500   -1.92902000
 C                  3.07071900    3.28107300    0.72290400
 C                  3.84243400    2.23522900    1.13476400
 C                  3.18039400    1.02828600    0.69420100
 N                  2.02366500    1.34434900    0.02465400
 H                  3.24400500    4.34063300    0.86708500
 H                  4.77402900    2.26519100    1.68658700
 C                  3.65206700   -0.26480400    0.91673300
 C                  0.53116700   -3.37035100   -1.12019800
 C                  1.93700300    2.71486800    0.02729200
 C                  0.91587000    3.45688500   -0.56611800
 C                 -2.14751200    0.35633400   -2.70413200
 Mn                 0.65439800    0.03881900   -0.72868700
 C                 -1.85322200   -0.07763600    1.81990100
 C                 -3.07302500   -0.00071700    1.10876400
 C                 -4.23854900   -0.04070700    1.83621300
 C                 -4.22055200   -0.15617000    3.25750100
 C                 -3.03357600   -0.22910100    3.93107800
 H                 -3.05510600    0.08658700    0.02913700
 H                 -5.19405700    0.01606000    1.32465400
 H                 -5.14815900   -0.18686400    3.81757700
 H                 -2.90932400   -0.31781900    5.00265600
 N                 -1.88566400   -0.18706700    3.18751700
 N                 -0.60499500   -0.24414400    3.65099900
 N                  0.14906100   -0.17154600    2.59690700
 N                 -0.56067200   -0.06969900    1.46180800
 H                  0.47749700   -4.45099700   -1.21900100
 H                  4.58463500   -0.36189700    1.46535700
 H                  0.98254500    4.53839300   -0.48642900
 H                 -3.03975500    0.45640300   -3.31635200

50
IN1(6)   SCF Done:  E(RM06) =  -1504.107253
 C                  2.37502500   -2.48098000    0.06097500
 C                  2.42230300   -3.91231500   -0.17189500
 C                  1.36652700   -4.21898700   -0.98242000
 C                  0.66549200   -2.97724400   -1.25075000
 N                  1.29396700   -1.95469400   -0.59279900
 H                  3.17601700   -4.58435700    0.22088100
 H                  1.09267800   -5.18956000   -1.37879700
 C                 -1.09998300   -1.64125300   -2.45755700
 C                 -2.17354300   -1.53097600   -3.42539600
 C                 -2.47168300   -0.20170500   -3.54196900
 C                 -1.58203400    0.51129300   -2.64564200
 N                 -0.78300800   -0.39163200   -1.99306600
 H                 -2.62024600   -2.36091500   -3.96011900
 H                 -3.20686400    0.25942600   -4.19107900
 C                 -0.60592600    2.64341900   -1.71835100
 C                 -0.51226400    4.09028200   -1.66952600
 C                  0.54022600    4.39331500   -0.85278700
 C                  1.09812300    3.13430500   -0.39681000
 N                  0.37045400    2.10220000   -0.92573500
 H                 -1.15587200    4.77707100   -2.20652100
 H                  0.92034000    5.37473600   -0.59503500
 C                  4.10058300    1.70711900    1.56620900
 C                  4.40362500    0.38001600    1.67303500
 C                  3.36252100   -0.34889600    0.97272600
 N                  2.45184800    0.53961000    0.46970900
 H                  4.65883700    2.55024900    1.95540900
 H                  5.25697800   -0.06977300    2.16637900
 C                  3.31252100   -1.74083400    0.79896600
 C                 -0.45056800   -2.83128700   -2.08975500
 C                  2.87188700    1.79948600    0.79943800
 C                  2.23368300    2.98994500    0.41680400
 C                 -1.51811200    1.90667700   -2.49107000
 Mn                 0.55663100    0.04031900   -0.37092700
 C                 -2.14637300   -0.12619500    1.68972300
 C                 -3.25339700    0.04354500    0.82840500
 C                 -4.50752400   -0.02155000    1.38848600
 C                 -4.68498900   -0.25201600    2.78378200
 C                 -3.60232900   -0.41285900    3.60262600
 H                 -3.08795000    0.21866500   -0.22764500
 H                 -5.38316800    0.10379700    0.75981200
 H                 -5.68063900   -0.30197100    3.20924400
 H                 -3.62627500   -0.59166800    4.66976400
 N                 -2.36400500   -0.34334300    3.02514500
 N                 -1.15832600   -0.47487600    3.65262900
 N                 -0.26584900   -0.34199500    2.72526500
 N                 -0.81446200   -0.12867800    1.51610600
 H                 -0.82614200   -3.74212300   -2.54946100
 H                  4.11621100   -2.31001300    1.25910000
 H                  2.69895700    3.91214600    0.75579500
 H                 -2.22572800    2.48635300   -3.07881300

50
IN1-iso(2)   SCF Done:  E(RM06) =  -1504.029473
 C                  3.08690600   -1.30534700   -0.02059000
 C                  3.71436000   -2.58685400    0.20811600
 C                  2.75913700   -3.53600600    0.00461100
 C                  1.54912300   -2.83769400   -0.36736600
 N                  1.76864300   -1.48137600   -0.37147900
 H                  4.75138300   -2.72496400    0.48831300
 H                  2.85300100   -4.61243300    0.07951700
 C                 -0.79298100   -2.81632600   -1.17916500
 C                 -1.96631100   -3.48752600   -1.68918400
 C                 -2.82121400   -2.51934100   -2.12223200
 C                 -2.18105100   -1.24921600   -1.86792400
 N                 -0.94938000   -1.44941800   -1.27959600
 H                 -2.09555400   -4.56234100   -1.72456300
 H                 -3.79525400   -2.63889200   -2.58088400
 C                 -2.13352900    1.23093700   -1.91379100
 C                 -2.73293100    2.51155300   -2.20596600
 C                 -1.83906100    3.46489500   -1.81841100
 C                 -0.68580900    2.77195000   -1.29537400
 N                 -0.88983100    1.40891500   -1.34586700
 H                 -3.70745300    2.64852200   -2.65869700
 H                 -1.93034600    4.54153700   -1.89412200
 C                  2.90419100    3.41157400   -0.17702700
 C                  3.82020300    2.43699000    0.07258600
 C                  3.13944100    1.17089900   -0.09349200
 N                  1.83030900    1.38072100   -0.45312700
 H                  3.04075300    4.48584500   -0.15687200
 H                  4.86274200    2.54601300    0.34507700
 C                  3.72539200   -0.07528900    0.10479200
 C                  0.35205200   -3.45828100   -0.71991300
 C                  1.66433600    2.74256000   -0.50977600
 C                  0.48669000    3.39105000   -0.87279300
 C                 -2.73420900   -0.00386800   -2.15681200
 Mn                 0.37899100   -0.03758000   -0.70108600
 C                 -0.89187500    0.14090000    3.30754200
 C                 -1.94823000    0.15025200    4.24520200
 C                 -3.23469800    0.10936600    3.76522100
 C                 -3.48699000    0.06049900    2.36452900
 C                 -2.45758200    0.05282700    1.46400500
 H                 -1.71271100    0.18789900    5.30224100
 H                 -4.07218500    0.11412900    4.45549400
 H                 -4.50392300    0.02852300    1.99045200
 H                 -2.56497900    0.01857600    0.39051300
 N                 -1.18340500    0.09289400    1.96423900
 N                  0.00354000    0.09217200    1.29022800
 N                  0.94125100    0.13640100    2.20512000
 N                  0.44174300    0.16733700    3.43656300
 H                  0.33110500   -4.54395300   -0.68848700
 H                  4.77205500   -0.08934100    0.39491000
 H                  0.50219900    4.47726700   -0.88112900
 H                 -3.71785900    0.00658100   -2.61792300

50
IN1-iso(4)   SCF Done:  E(RM06) =  -1504.07341
 C                  2.84102700   -1.83047200    0.19444900
 C                  3.18846600   -3.23280800    0.21525900
 C                  2.20175200   -3.89386700   -0.45422500
 C                  1.25007300   -2.89619500   -0.88734100
 N                  1.65767900   -1.64899800   -0.47991000
 H                  4.07368400   -3.64466900    0.68421500
 H                  2.11652100   -4.95651800   -0.64611800
 C                 -0.82036600   -2.21886100   -2.08342900
 C                 -1.97836300   -2.51978100   -2.89151300
 C                 -2.59507300   -1.33207500   -3.15869500
 C                 -1.81680000   -0.30190000   -2.51167300
 N                 -0.74508200   -0.86399700   -1.85597500
 H                 -2.26701000   -3.51245900   -3.21515300
 H                 -3.48928800   -1.15801800   -3.74498300
 C                 -1.36637500    2.07588900   -1.93886800
 C                 -1.68856700    3.48260400   -1.99392100
 C                 -0.72400000    4.13682600   -1.28460300
 C                  0.19221600    3.13241600   -0.79773800
 N                 -0.22037600    1.88396000   -1.20202400
 H                 -2.54002600    3.90417800   -2.51439200
 H                 -0.62775400    5.20118900   -1.10778000
 C                  3.45801000    2.76077100    1.14860000
 C                  4.09698000    1.57776500    1.37376200
 C                  3.29049300    0.54458800    0.76535800
 N                  2.17866500    1.09949500    0.17968500
 H                  3.75948500    3.75534800    1.45390800
 H                  5.02682100    1.40716700    1.90234400
 C                  3.59972000   -0.81451700    0.77350900
 C                  0.09625400   -3.16368100   -1.62327900
 C                  2.26116800    2.45293600    0.39934900
 C                  1.33618300    3.39662500   -0.04536900
 C                 -2.11206300    1.06214500   -2.54257300
 Mn                 0.67331100    0.10830500   -0.75987400
 C                 -1.88487100   -0.53432500    3.26151400
 C                 -3.14754100   -0.61847100    3.89205200
 C                 -4.26463000   -0.38923400    3.12507100
 C                 -4.15225700   -0.07675400    1.73890400
 C                 -2.92646800    0.00146600    1.13778900
 H                 -3.19750800   -0.85740800    4.94785300
 H                 -5.25057500   -0.44538400    3.57531000
 H                 -5.04033800    0.10321100    1.14385600
 H                 -2.74058500    0.23108700    0.09670800
 N                 -1.82914700   -0.23211800    1.92180800
 N                 -0.52174400   -0.20855100    1.55053400
 N                  0.15843500   -0.48584200    2.62884400
 N                 -0.62476200   -0.69114000    3.69210400
 H                 -0.09590500   -4.20183200   -1.87935700
 H                  4.51485700   -1.10940700    1.27890000
 H                  1.53407500    4.43586500    0.20165400
 H                 -2.99472200    1.36380700   -3.09990000
 
50
IN1-iso(6)   SCF Done:  E(RM06) =  -1504.102596
 C                  2.34089400   -2.50971600   -0.01224300
 C                  2.35776800   -3.93960500   -0.25602600
 C                  1.27360400   -4.22420400   -1.03679600
 C                  0.58426500   -2.97045400   -1.27651900
 N                  1.24892600   -1.96272200   -0.63056500
 H                  3.11127900   -4.62644600    0.11041500
 H                  0.97243200   -5.18789900   -1.42992500
 C                 -1.19842400   -1.59800900   -2.41785900
 C                 -2.30025000   -1.46330900   -3.34920200
 C                 -2.58358600   -0.12872500   -3.44504000
 C                 -1.65660600    0.56487000   -2.57279600
 N                 -0.85022400   -0.35589500   -1.95246100
 H                 -2.77626500   -2.28188500   -3.87598100
 H                 -3.33340600    0.34741700   -4.06585300
 C                 -0.62461000    2.67441800   -1.65192900
 C                 -0.51509300    4.11908200   -1.58299100
 C                  0.56473300    4.39945500   -0.79413700
 C                  1.12483500    3.12888700   -0.37528300
 N                  0.37129900    2.11212500   -0.89845700
 H                 -1.16900100    4.82047100   -2.08755500
 H                  0.96081200    5.37324600   -0.53183100
 C                  4.16360300    1.64110900    1.48611000
 C                  4.45248800    0.30915300    1.56967200
 C                  3.38507900   -0.39905700    0.88846200
 N                  2.47388300    0.50737300    0.41868300
 H                  4.74156700    2.47231500    1.87194000
 H                  5.31163500   -0.15675600    2.03712500
 C                  3.31047300   -1.78845300    0.70285800
 C                 -0.55449500   -2.80009000   -2.07985400
 C                  2.91717600    1.75843100    0.75249300
 C                  2.28226200    2.96058000    0.40227900
 C                 -1.56917400    1.95769400   -2.40459200
 Mn                 0.57606000    0.04164700   -0.40739100
 C                 -2.30342500   -0.37130200    3.14265400
 C                 -3.62493200   -0.42461100    3.63822400
 C                 -4.65255300   -0.24006400    2.74358600
 C                 -4.39072500   -0.00175500    1.36379700
 C                 -3.10721700    0.04824800    0.89331800
 H                 -3.78780600   -0.60702000    4.69384700
 H                 -5.68121800   -0.27455200    3.08753800
 H                 -5.20846100    0.14292300    0.66715700
 H                 -2.80823800    0.22327100   -0.13205700
 N                 -2.10265200   -0.14066700    1.80381300
 N                 -0.76228500   -0.13672400    1.58236300
 N                 -0.20178700   -0.35611000    2.74395300
 N                 -1.09576700   -0.50356900    3.71710300
 H                 -0.95791200   -3.70130600   -2.53477500
 H                  4.11819200   -2.37284400    1.13587800
 H                  2.76684500    3.87289300    0.74074500
 H                 -2.28827200    2.55287800   -2.96201600

50 
TS1(2)   SCF Done:  E(RM06) =  -1503.983349
 C                  0.85933800    2.88344200   -1.00789500
 C                  2.04261500    3.56055800   -1.49009800
 C                  2.86669000    2.60456200   -2.00206700
 C                  2.19893400    1.33510000   -1.82034300
 N                  0.98114900    1.52485100   -1.20161300
 H                  2.19898200    4.63183700   -1.45362600
 H                  3.83647200    2.73203900   -2.46754500
 C                  2.08235600   -1.13393900   -2.02657700
 C                  2.64411300   -2.40864600   -2.40925200
 C                  1.72325600   -3.35899000   -2.08230800
 C                  0.59391700   -2.66764100   -1.50503700
 N                  0.83744000   -1.31316000   -1.46720300
 H                  3.61189800   -2.54306500   -2.87689800
 H                  1.78202700   -4.43032800   -2.23135200
 C                 -1.74837700   -2.63191500   -0.68429600
 C                 -3.00405700   -3.28926900   -0.39256900
 C                 -3.89151500   -2.31267600   -0.05681900
 C                 -3.17875200   -1.05643600   -0.13576200
 N                 -1.87544800   -1.27307200   -0.51997900
 H                 -3.17209800   -4.35755700   -0.45532300
 H                 -4.93471100   -2.41564800    0.21584300
 C                 -3.63945300    2.68877100    0.43357800
 C                 -2.65536700    3.61937000    0.28093600
 C                 -1.47221900    2.91256600   -0.15361000
 N                 -1.73444400    1.56577500   -0.24483000
 H                 -4.66802700    2.84144500    0.73669700
 H                 -2.71516100    4.69053600    0.43075000
 C                 -0.26245600    3.52120100   -0.48648800
 C                  2.71516200    0.09783500   -2.19627200
 C                 -3.05626900    1.40777500    0.10957300
 C                 -3.72821800    0.18917600    0.15927200
 C                 -0.59246800   -3.28180800   -1.11027500
 Mn                -0.38305700    0.12195400   -0.69617600
 C                  1.24686200   -0.30403400    2.07126200
 C                  2.51479100   -0.12222800    1.49539000
 C                  3.61263900   -0.18886900    2.34091800
 C                  3.43872700   -0.42941800    3.71236900
 C                  2.14668200   -0.59674600    4.19024700
 H                  2.61340700    0.06083700    0.43492100
 H                  4.60993400   -0.05362600    1.93241500
 H                  4.28421100   -0.48511100    4.38965500
 H                  1.93384500   -0.78602100    5.23844800
 N                  1.09151900   -0.53127300    3.36787800
 N                 -1.09195600   -0.64927600    3.23418000
 N                 -0.92591000   -0.45645500    2.10339800
 N                  0.05795800   -0.25315700    1.28466900
 H                 -0.21155000    4.60159000   -0.38358900
 H                  3.69428800    0.09057800   -2.66712300
 H                 -0.63859500   -4.36393300   -1.19639400
 H                 -4.77227100    0.21150500    0.45874800

50
TS1(4)   SCF Done:  E(RM06) =  -1504.041653
 C                  0.02405200   -3.10704400   -0.90294800
 C                 -0.93701800   -4.06437500   -1.40022100
 C                 -1.89148900   -3.35552300   -2.06884800
 C                 -1.51770100   -1.96276900   -1.97845900
 N                 -0.35238800   -1.83413100   -1.26058500
 H                 -0.87512800   -5.13633000   -1.25713600
 H                 -2.76796200   -3.73062500   -2.58326900
 C                 -1.88974600    0.44503500   -2.47725200
 C                 -2.64140600    1.52041300   -3.08232300
 C                 -1.97575900    2.67651200   -2.79688100
 C                 -0.81421900    2.31040500   -2.01990000
 N                 -0.78586900    0.94902700   -1.83022300
 H                 -3.55317800    1.39529900   -3.65380200
 H                 -2.23315300    3.68765000   -3.08804400
 C                  1.30775800    2.87797400   -0.85531900
 C                  2.31073800    3.82697700   -0.42870900
 C                  3.29051100    3.11211900    0.19477600
 C                  2.88689400    1.72518300    0.15303400
 N                  1.67643200    1.60672100   -0.48699700
 H                  2.26367000    4.89619900   -0.59580100
 H                  4.20646400    3.47814000    0.64240700
 C                  4.04491200   -1.76247300    1.19977000
 C                  3.35355000   -2.91356900    0.96103200
 C                  2.14580600   -2.53875500    0.26170600
 N                  2.10690700   -1.17637400    0.08770500
 H                  4.99929100   -1.64426100    1.69827200
 H                  3.62847900   -3.92783100    1.22383600
 C                  1.17451800   -3.43415900   -0.18580300
 C                 -2.23590700   -0.90572900   -2.53921900
 C                  3.25962100   -0.68154100    0.64949800
 C                  3.62064200    0.66524400    0.68533600
 C                  0.14727400    3.20748800   -1.55526400
 Mn                 0.60112200   -0.10252600   -0.76937500
 C                 -1.76310600    0.24681900    2.08657700
 C                 -2.92096300    0.05979700    1.30910900
 C                 -4.14249300    0.14247100    1.95800200
 C                 -4.19731000    0.40358500    3.33856500
 C                 -3.00520900    0.57393300    4.02628500
 H                 -2.83498300   -0.14040500    0.24786500
 H                 -5.06072600    0.00409900    1.39452600
 H                 -5.14424200    0.47204700    3.86317500
 H                 -2.96933500    0.77793700    5.09246000
 N                 -1.82881600    0.49183400    3.38851500
 N                  0.26965400    0.60543300    3.63390200
 N                  0.35174700    0.39180400    2.48854700
 N                 -0.47270000    0.17998000    1.51216100
 H                  1.34126000   -4.48701800    0.02407900
 H                 -3.13981200   -1.15912800   -3.08636900
 H                 -0.01027900    4.25848900   -1.78096400
 H                  4.56310100    0.91073000    1.16670400
  
50
TS1(6)   SCF Done:  E(RM06) =  -1504.072958
 C                  1.03025500   -2.80668400   -1.42160000
 C                  0.46556100   -3.88941500   -2.20467400
 C                 -0.63752300   -3.39066900   -2.83760800
 C                 -0.75698000   -1.99912600   -2.44536500
 N                  0.25588200   -1.68819100   -1.57823900
 H                  0.87493300   -4.89028500   -2.27285400
 H                 -1.30133500   -3.90633800   -3.52133800
 C                 -1.82195800    0.27857500   -2.63880600
 C                 -2.77068300    1.19755300   -3.23666800
 C                 -2.48752200    2.44089700   -2.74385800
 C                 -1.36330100    2.29337100   -1.84078700
 N                 -1.00233800    0.97210900   -1.78563000
 H                 -3.53473500    0.92651400   -3.95561700
 H                 -2.97688200    3.37740000   -2.98394100
 C                  0.44857000    3.26251300   -0.37902900
 C                  1.14175100    4.38881700    0.21719100
 C                  2.24890200    3.88936800    0.84211400
 C                  2.24197300    2.45386700    0.63244600
 N                  1.13301400    2.11142800   -0.09436300
 H                  0.82733500    5.42341700    0.14838500
 H                  3.01233800    4.43790700    1.38087000
 C                  4.41872400   -0.68657100    1.19316000
 C                  4.13019300   -1.93116800    0.70900500
 C                  2.85569400   -1.83360300    0.02289900
 N                  2.39369600   -0.54820100    0.11586400
 H                  5.29688200   -0.37636100    1.74684900
 H                  4.72786500   -2.83113600    0.79170800
 C                  2.21147200   -2.87493900   -0.66478500
 C                 -1.72406700   -1.09537400   -2.91439800
 C                  3.32291800    0.18200400    0.80705500
 C                  3.23591600    1.55994600    1.06311900
 C                 -0.71183900    3.33858700   -1.16585000
 Mn                 0.45056500    0.12416100   -0.46468300
 C                 -1.89080500   -0.51191800    2.08214900
 C                 -2.98449400   -0.22197800    1.24879500
 C                 -4.25027300   -0.33814100    1.80334800
 C                 -4.40321700   -0.73065700    3.14347200
 C                 -3.26389600   -0.99619600    3.88974000
 H                 -2.82252300    0.07716200    0.21988900
 H                 -5.12422500   -0.12340000    1.19544200
 H                 -5.38489800   -0.82734100    3.59446700
 H                 -3.30580200   -1.30412400    4.93021000
 N                 -2.04490400   -0.88070900    3.34427200
 N                  0.06799100   -1.07357500    3.70432200
 N                  0.20456700   -0.74938300    2.59521000
 N                 -0.55808700   -0.42243600    1.60112000
 H                  2.71122400   -3.84020300   -0.64656900
 H                 -2.45501300   -1.49623000   -3.61219200
 H                 -1.12737900    4.33278100   -1.30996300
 H                  4.05712800    1.99456800    1.62743500 

50 
TS1-iso(2)   SCF Done:  E(RM06) =  -1503.940198
 C                 -0.65128500   -2.60204200    1.74979600
 C                  0.14673500   -3.31218700    2.72077000
 C                  0.95533500   -2.39045100    3.31764200
 C                  0.65387300   -1.11509400    2.71208300
 N                 -0.32821600   -1.26461200    1.75985500
 H                  0.08742200   -4.37677200    2.91123500
 H                  1.69195900   -2.54781500    4.09601500
 C                  1.00267900    1.32968500    2.47216900
 C                  1.66301900    2.56196100    2.83067100
 C                  1.12267900    3.54207500    2.04966100
 C                  0.13021900    2.91069000    1.21310000
 N                  0.07320800    1.56264500    1.48411400
 H                  2.43505900    2.65426600    3.58492500
 H                  1.36275500    4.59828500    2.03651800
 C                 -1.61661800    2.98598400   -0.54690100
 C                 -2.41896900    3.69646500   -1.51407600
 C                 -3.23240500    2.77546200   -2.10546700
 C                 -2.92869300    1.50002000   -1.50134900
 N                 -1.94227700    1.64880500   -0.55378500
 H                 -2.35879300    4.76069400   -1.70649200
 H                 -3.97272400    2.93293200   -2.88025800
 C                 -3.92657000   -2.17980300   -1.63108700
 C                 -3.38084000   -3.16030800   -0.85629500
 C                 -2.39195900   -2.52771900   -0.01608800
 N                 -2.34030800   -1.17849600   -0.28105800
 H                 -4.70025500   -2.27145000   -2.38355100
 H                 -3.61711900   -4.21726500   -0.84610400
 C                 -1.60789700   -3.19072600    0.92532900
 C                  1.27273300    0.08794500    3.04419000
 C                 -3.27192300   -0.94579400   -1.26676100
 C                 -3.54700700    0.29654000   -1.83396700
 C                 -0.65383800    3.57349700    0.27072400
 Mn                -1.12120900    0.18825300    0.58848800
 C                  3.37347600   -1.10902500   -2.09092200
 C                  4.74591000   -1.29814200   -2.34405900
 C                  5.62034700   -0.32425500   -1.89107200
 C                  5.13160600    0.80252500   -1.20463800
 C                  3.76420100    0.91067700   -0.99826600
 H                  5.07720900   -2.18275000   -2.87634200
 H                  6.68686800   -0.43280100   -2.06676000
 H                  5.80074600    1.57466000   -0.84030400
 H                  3.31474800    1.74934500   -0.47491200
 N                  2.92952400   -0.03873200   -1.44458300
 N                  0.91423900   -0.61682800   -1.56095300
 N                  1.28026700   -1.57501600   -2.12818300
 N                  2.41761000   -2.05524300   -2.51854700
 H                  2.03450900    0.05514900    3.81795900
 H                 -1.75622800   -4.26201700    1.02631100
 H                 -4.31120700    0.32968800   -2.60521100
 H                 -0.50187300    4.64398400    0.16561600

50
TS1-iso(4)   SCF Done:  E(RM06) =  -1504.030686
 C                 -0.63890100   -2.59502000    1.76505300
 C                  0.16245600   -3.29729800    2.73951200
 C                  0.96778600   -2.36942700    3.33170700
 C                  0.66127400   -1.09777600    2.72013200
 N                 -0.32048200   -1.25705000    1.77002700
 H                  0.10788900   -4.36117700    2.93534500
 H                  1.70538700   -2.52069500    4.11039000
 C                  1.00178600    1.34883500    2.46510000
 C                  1.65930900    2.58525300    2.81592000
 C                  1.11511000    3.55964600    2.03034200
 C                  0.12283000    2.92097300    1.19856300
 N                  0.07096800    1.57488600    1.47709600
 H                  2.43225800    2.68413900    3.56843500
 H                  1.35247700    4.61639200    2.01120000
 C                 -1.62860600    2.98086600   -0.55904200
 C                 -2.43399900    3.68354400   -1.52989100
 C                 -3.24442700    2.75658400   -2.11603000
 C                 -2.93586000    1.48509700   -1.50526400
 N                 -1.95037700    1.64317300   -0.55875600
 H                 -2.37739900    4.74686200   -1.72840600
 H                 -3.98526900    2.90742500   -2.89166600
 C                 -3.91657500   -2.20186600   -1.62109500
 C                 -3.36614400   -3.17637700   -0.84194000
 C                 -2.38018900   -2.53531900   -0.00409600
 N                 -2.33569800   -1.18757000   -0.27609900
 H                 -4.68980800   -2.30083200   -2.37311500
 H                 -3.59764600   -4.23435800   -0.82734500
 C                 -1.59330400   -3.19006800    0.94162100
 C                  1.27564200    0.11044300    3.04393200
 C                 -3.26798700   -0.96271900   -1.26203700
 C                 -3.54866100    0.27700400   -1.83306700
 C                 -0.66596000    3.57572100    0.25403900
 Mn                -1.12265200    0.18783000    0.59354000
 C                  3.37109300   -1.11176500   -2.09346600
 C                  4.74355500   -1.29965500   -2.34733600
 C                  5.61740200   -0.32528400   -1.89431200
 C                  5.12803600    0.80086900   -1.20726700
 C                  3.76067100    0.90785500   -1.00011600
 H                  5.07528000   -2.18378900   -2.88014300
 H                  6.68393400   -0.43291300   -2.07048700
 H                  5.79670900    1.57346300   -0.84306100
 H                  3.31082500    1.74607700   -0.47642400
 N                  2.92659100   -0.04218500   -1.44628100
 N                  0.91266700   -0.62135100   -1.56101900
 N                  1.27830600   -1.57889400   -2.12970800
 N                  2.41566000   -2.05823700   -2.52117300
 H                  2.03831500    0.08496000    3.81713500
 H                 -1.73741000   -4.26154700    1.04707000
 H                 -4.31295200    0.30403300   -2.60448200
 H                 -0.51776000    4.64612400    0.14266200

50
TS1-iso(6)   SCF Done:  E(RM06) =  -1504.059285
 C                 -2.08492400   -2.65946700    0.57564200
 C                 -1.96787500   -3.93238300    1.26055300
 C                 -1.01553300   -3.77984600    2.22868300
 C                 -0.54014000   -2.41232200    2.14476100
 N                 -1.19907900   -1.77304800    1.12857300
 H                 -2.54904600   -4.81847600    1.03493000
 H                 -0.67164100   -4.51781100    2.94351800
 C                  0.85251100   -0.48386900    2.98883200
 C                  1.78621200    0.10250500    3.93017400
 C                  1.90635000    1.42472700    3.60445800
 C                  1.04748800    1.66003500    2.46023900
 N                  0.43691100    0.48364900    2.11232500
 H                  2.27190200   -0.42781100    4.74061400
 H                  2.50803700    2.17785100    4.09932000
 C                 -0.02591100    3.18459900    0.75782700
 C                 -0.25773600    4.49321500    0.17764300
 C                 -1.20819100    4.33806400   -0.79234300
 C                 -1.56751800    2.93345700   -0.81436100
 N                 -0.82353900    2.26918300    0.12458800
 H                  0.23332700    5.40892200    0.48477900
 H                 -1.63950000    5.10292800   -1.42703400
 C                 -4.03870300    0.46419400   -2.46874400
 C                 -4.16180100   -0.85665000   -2.14011900
 C                 -3.18130800   -1.13046400   -1.10726700
 N                 -2.48559600    0.01792900   -0.83836200
 H                 -4.61378000    1.02299300   -3.19736000
 H                 -4.85642100   -1.58036900   -2.54947200
 C                 -2.98265500   -2.36315600   -0.46353400
 C                  0.41402500   -1.81854100    2.98730900
 C                 -2.98146800    1.01121800   -1.64037300
 C                 -2.54538000    2.34659300   -1.63491200
 C                  0.84595500    2.89559700    1.82120100
 Mn                -0.78501300    0.17563600    0.40789800
 C                  3.00281400   -1.23951400   -2.30405600
 C                  4.31358800   -1.58742400   -2.67480400
 C                  5.34695600   -0.82854400   -2.14746800
 C                  5.06658200    0.24088200   -1.27928200
 C                  3.74213800    0.51364700   -0.96677500
 H                  4.48030000   -2.41982200   -3.34907100
 H                  6.37541200   -1.06217800   -2.40711100
 H                  5.86091700    0.84574000   -0.85533900
 H                  3.45071900    1.32172200   -0.30298900
 N                  2.75451900   -0.23058200   -1.48358900
 N                  0.65037000   -0.49590200   -1.56620800
 N                  0.86263000   -1.40062500   -2.28285700
 N                  1.88966600   -1.96384600   -2.80646300
 H                  0.84175500   -2.46209500    3.75185200
 H                 -3.62003700   -3.18071800   -0.79055700
 H                 -3.04649400    3.01450000   -2.33092300
 H                  1.40585500    3.73709400    2.22163900

13
TS1'   SCF Done:  E(RM06) =  -411.6772503
 C                  0.24349800   -0.57052200   -0.00007600
 C                 -0.92208400   -1.36211100   -0.00012300
 C                 -2.14206700   -0.70734300    0.00000000
 C                 -2.19128000    0.69929300    0.00016600
 C                 -0.99653700    1.40254700    0.00020200
 H                 -0.83621200   -2.44292700   -0.00025300
 H                 -3.06349700   -1.28256500   -0.00003100
 H                 -3.13685600    1.23072700    0.00026400
 H                 -0.95727400    2.48803200    0.00032700
 N                  0.17847000    0.75597600    0.00008100
 N                  2.24424600    1.01629700    0.00003300
 N                  2.34532400   -0.15252600   -0.00010800
 N                  1.52405400   -1.15752400   -0.00019400

50
IN2(2)   SCF Done:  E(RM06) =  -1504.009293
 C                  1.47304000   -2.68336500   -0.99955400
 C                  1.06062100   -4.00008100   -1.42482000
 C                 -0.23016000   -3.89178100   -1.84830600
 C                 -0.60639400   -2.50550300   -1.69600200
 N                  0.43748500   -1.78881400   -1.16091800
 H                  1.68960600   -4.88154500   -1.40395600
 H                 -0.87379600   -4.66608000   -2.24746100
 C                 -2.18392000   -0.62393900   -2.04000500
 C                 -3.42199000   -0.07700300   -2.54668100
 C                 -3.37676600    1.26823000   -2.33851900
 C                 -2.11337000    1.55164800   -1.69590100
 N                 -1.40108400    0.38363800   -1.51677500
 H                 -4.20900900   -0.65871800   -3.01084900
 H                 -4.11972400    2.01351300   -2.59512600
 C                 -0.46681300    3.10860000   -0.68976000
 C                 -0.04076800    4.43228500   -0.29956400
 C                  1.21840900    4.30813800    0.20681600
 C                  1.56422500    2.90819000    0.12974600
 N                  0.51799700    2.19125800   -0.40597600
 H                 -0.63196700    5.33206400   -0.41809100
 H                  1.86974900    5.08543100    0.58722400
 C                  4.50824300    0.53874200    0.65431800
 C                  4.49745600   -0.78927400    0.35518300
 C                  3.16985500   -1.09827800   -0.12792500
 N                  2.38703100    0.03363900   -0.12140700
 H                  5.32679100    1.13550200    1.03759300
 H                  5.30400000   -1.50638000    0.44585100
 C                  2.73998800   -2.36411000   -0.51846800
 C                 -1.83025300   -1.96776400   -2.09170100
 C                  3.18896500    1.04735700    0.35011500
 C                  2.79676400    2.37519100    0.49776700
 C                 -1.68958400    2.81361900   -1.29138000
 Mn                 0.41279700    0.17836600   -0.65989400
 C                 -1.40585200   -0.42709800    2.08195200
 C                 -2.52427300    0.25469800    1.59432800
 C                 -3.73532800    0.03721200    2.24451300
 C                 -3.78573900   -0.82858100    3.33982100
 C                 -2.60223800   -1.44218000    3.74417400
 H                 -2.43775400    0.92622500    0.75167900
 H                 -4.63055500    0.54633700    1.89900200
 H                 -4.71366400   -1.01968600    3.86896100
 H                 -2.58553200   -2.11924400    4.59564600
 N                 -1.42853700   -1.24899400    3.12953200
 N                  1.72076600   -1.10070300    2.66041800
 N                  0.81479100   -0.70572500    2.11339500
 N                 -0.13573100   -0.22170900    1.44481100
 H                 -2.55490800   -2.65372300   -2.52103200
 H                  3.46196500   -3.17307700   -0.45379000
 H                  3.53384100    3.06660300    0.89624900
 H                 -2.36271900    3.64578800   -1.47700600

50
IN2(4)   SCF Done:  E(RM06) =  -1504.073238
 C                  0.68809000   -2.70310600   -1.49109700
 C                 -0.08645700   -3.72204700   -2.16015800
 C                 -1.23533800   -3.12639800   -2.58985900
 C                 -1.16491300   -1.74144700   -2.18624200
 N                  0.00964700   -1.50694000   -1.51015800
 H                  0.22180400   -4.75299600   -2.28362200
 H                 -2.05734400   -3.57108500   -3.13735600
 C                 -2.07164100    0.57018400   -2.13283600
 C                 -3.07028000    1.55350600   -2.47829800
 C                 -2.63724300    2.74911600   -1.98299500
 C                 -1.37260300    2.49934300   -1.33259500
 N                 -1.04894400    1.16487300   -1.43022600
 H                 -3.97723200    1.34670300   -3.03333300
 H                 -3.11864800    3.71711000   -2.05096200
 C                  0.63576300    3.25635900   -0.08184800
 C                  1.42971300    4.28434800    0.54984300
 C                  2.56839100    3.68346700    0.99926600
 C                  2.47329600    2.28710100    0.64257900
 N                  1.28604900    2.04685400   -0.00813100
 H                  1.14573300    5.32674400    0.62728200
 H                  3.40462300    4.13445500    1.51937300
 C                  4.45937300   -0.97057400    0.77607900
 C                  4.03794900   -2.15968600    0.25774500
 C                  2.72545200   -1.93246600   -0.29873300
 N                  2.35599700   -0.61934700   -0.11327100
 H                  5.39583600   -0.75025600    1.27371600
 H                  4.55933000   -3.10890600    0.24697900
 C                  1.94713800   -2.90331400   -0.92674400
 C                 -2.13487100   -0.78138300   -2.46924300
 C                  3.40666400   -0.01224400    0.53617700
 C                  3.45505300    1.33192600    0.90222900
 C                 -0.59903500    3.46810500   -0.69339300
 Mn                 0.60663300    0.25146700   -0.67896900
 C                 -1.80184600   -0.55417000    2.06796600
 C                 -2.68502400    0.44483000    1.64056800
 C                 -4.02036600    0.31754600    2.00709700
 C                 -4.41994600   -0.77864900    2.77724400
 C                 -3.45002300   -1.70617200    3.15184600
 H                 -2.32334300    1.27839800    1.05099200
 H                 -4.74075500    1.06901100    1.69657000
 H                 -5.45318600   -0.90997400    3.08191600
 H                 -3.71196500   -2.57309400    3.75521500
 N                 -2.15942500   -1.60440100    2.80773600
 N                  1.13078200   -1.91865400    2.68383700
 N                  0.33293100   -1.24292100    2.24673700
 N                 -0.43415300   -0.42728500    1.69462900
 H                 -3.01010000   -1.11212900   -3.02117400
 H                  2.36395000   -3.90425700   -0.99154500
 H                  4.34813800    1.67037400    1.41977400
 H                 -0.98662000    4.48292800   -0.68522700
 
50
IN2(6)   SCF Done:  E(RM06) =  -1504.099278
 C                  2.05406800   -2.61487900   -0.41479400
 C                  1.94285700   -4.03011600   -0.71080000
 C                  0.76135300   -4.20828200   -1.37341500
 C                  0.13863000   -2.90370700   -1.48856400
 N                  0.94095900   -1.97050700   -0.88631700
 H                  2.68139000   -4.78087500   -0.45651100
 H                  0.35129700   -5.13239700   -1.76286200
 C                 -1.67010600   -1.37534100   -2.36134500
 C                 -2.86098900   -1.12612300   -3.14857200
 C                 -3.06659800    0.22579500   -3.14837300
 C                 -2.00369000    0.81725300   -2.36036200
 N                 -1.19283400   -0.18175900   -1.88432000
 H                 -3.44779000   -1.88611600   -3.65056800
 H                 -3.85271400    0.77715400   -3.65037600
 C                 -0.73968400    2.81144600   -1.46895500
 C                 -0.53488200    4.24125000   -1.34063900
 C                  0.64153900    4.41804300   -0.66841500
 C                  1.16822300    3.09817600   -0.38009800
 N                  0.30052300    2.15537900   -0.86504600
 H                 -1.19845300    5.00440200   -1.72941400
 H                  1.12120200    5.35283300   -0.40399700
 C                  4.30024100    1.34076800    1.04204800
 C                  4.51226100   -0.00921900    1.03044400
 C                  3.33035800   -0.61968600    0.45415100
 N                  2.42511400    0.36266700    0.14664600
 H                  4.97358300    2.11507400    1.38956800
 H                  5.39100000   -0.54596700    1.36716900
 C                  3.14329600   -1.99092500    0.21569600
 C                 -1.06885900   -2.62716900   -2.15037900
 C                  2.98643500    1.56942300    0.47322900
 C                  2.39222700    2.82265100    0.25153500
 C                 -1.80533200    2.19087200   -2.14123400
 Mn                 0.44716600    0.06397200   -0.56088900
 C                 -1.80369500   -0.24436400    2.32826100
 C                 -2.86412600   -0.12970700    1.42251500
 C                 -4.15279100   -0.14989300    1.94607500
 C                 -4.33246100   -0.28204700    3.32584200
 C                 -3.19893300   -0.38994500    4.12917800
 H                 -2.67314200   -0.03264500    0.36008400
 H                 -5.00755400   -0.06406700    1.28129500
 H                 -5.32329600   -0.30142300    3.76771400
 H                 -3.28806500   -0.49555000    5.20836800
 N                 -1.94953400   -0.37193900    3.64634400
 N                  1.33588500   -0.43635200    3.32643900
 N                  0.42976800   -0.33899600    2.65486500
 N                 -0.47900500   -0.22314800    1.80404100
 H                 -1.57792000   -3.48101900   -2.59019800
 H                  3.95489600   -2.64474800    0.52431900
 H                  2.96866500    3.68694300    0.57136800
 H                 -2.54443200    2.85606100   -2.58046600

50
IN2-iso(2)   SCF Done:  E(RM06) =  -1503.992554
 C                  0.58483500   -2.66014600    1.64545800
 C                  0.93683000   -4.05615400    1.52605300
 C                  1.87772900   -4.14576300    0.54455600
 C                  2.10281200   -2.80487300    0.05881800
 N                  1.30400100   -1.91452300    0.74094300
 H                  0.51512900   -4.85264500    2.12678200
 H                  2.38441200   -5.02939900    0.17681500
 C                  3.24476200   -1.17777700   -1.41840500
 C                  4.19260700   -0.84530700   -2.45620200
 C                  4.13381100    0.50530200   -2.62436400
 C                  3.15166100    1.00331800   -1.68861300
 N                  2.62097800   -0.03773300   -0.96434400
 H                  4.81715400   -1.56175800   -2.97526800
 H                  4.70138300    1.12236500   -3.31011700
 C                  1.91068500    2.85924600   -0.60668300
 C                  1.62080800    4.26355400   -0.43175400
 C                  0.71313600    4.35838200    0.58047000
 C                  0.44388200    3.01168300    1.02608000
 N                  1.18248300    2.11311300    0.28949200
 H                  2.06764400    5.06294200   -1.01012700
 H                  0.26472600    5.25017200    1.00068200
 C                 -1.59122900    1.05892700    3.59214500
 C                 -1.56629100   -0.29694600    3.72921900
 C                 -0.65262900   -0.80414300    2.73207800
 N                 -0.13379000    0.23601500    1.99659300
 H                 -2.15262100    1.78316000    4.16953400
 H                 -2.10448100   -0.90991200    4.44186600
 C                 -0.33290500   -2.14888900    2.55958300
 C                  3.00053700   -2.46508700   -0.94905700
 C                 -0.69406600    1.38551100    2.50898600
 C                 -0.43407100    2.67496900    2.05282700
 C                  2.81312500    2.34513300   -1.53473500
 Mn                 1.12749300    0.08239200    0.40855900
 C                 -3.61870800   -0.58163300   -1.78023100
 C                 -3.90031300    0.46688000   -0.89028200
 C                 -5.22812400    0.85827500   -0.75424300
 C                 -6.21348800    0.20265200   -1.49554100
 C                 -5.81566500   -0.82676700   -2.34807100
 H                 -3.11184300    0.95329300   -0.32420800
 H                 -5.48790200    1.66545900   -0.07514200
 H                 -7.25987000    0.47899700   -1.41565100
 H                 -6.54896800   -1.36637600   -2.94439500
 N                 -4.54528200   -1.21911300   -2.49494800
 N                 -0.39315700   -0.14739600   -0.96196300
 N                 -1.36695800   -0.54021300   -1.41664600
 N                 -2.30522700   -1.08333700   -2.00730700
 H                  3.56546500   -3.27403100   -1.40294100
 H                 -0.82463200   -2.86100400    3.21602000
 H                 -0.94990900    3.49069500    2.55121300
 H                  3.31727000    3.05846900   -2.18035700

50
IN2-iso(4)   SCF Done:  E(RM06) =  -1504.063213
 C                 -1.08915400   -0.70392300    2.33149400
 C                 -1.75350900   -1.84062300    2.90329500
 C                 -1.08771400   -2.95312700    2.46717300
 C                 -0.01563500   -2.49745100    1.62856000
 N                 -0.02894600   -1.12081500    1.55451100
 H                 -2.61847500   -1.78851800    3.55277200
 H                 -1.29968500   -3.99174300    2.68833100
 C                  1.94831000   -2.89901000    0.18098800
 C                  2.89600500   -3.77958700   -0.46934200
 C                  3.76433700   -2.99179300   -1.15381200
 C                  3.35740700   -1.62009200   -0.93151600
 N                  2.24392500   -1.58233400   -0.11458300
 H                  2.87925100   -4.85980200   -0.39510000
 H                  4.61111500   -3.28908200   -1.75993100
 C                  3.63154100    0.81551800   -1.25974500
 C                  4.30631600    1.95242700   -1.81939600
 C                  3.63806100    3.06516800   -1.38741000
 C                  2.55470600    2.60861000   -0.56323800
 N                  2.56521400    1.23244300   -0.49351900
 H                  5.17812100    1.89985700   -2.45965400
 H                  3.85443500    4.10403600   -1.60355100
 C                 -0.35891300    3.89110400    1.53213200
 C                 -1.22534600    3.10368800    2.22099700
 C                 -0.82510400    1.73164500    1.99117900
 N                  0.27906200    1.69283700    1.16108900
 H                 -0.33608600    4.97185400    1.46622000
 H                 -2.06270400    3.40249400    2.83951900
 C                 -1.46201000    0.62559100    2.53128200
 C                  0.90386900   -3.32591200    0.98452200
 C                  0.58100100    3.01017700    0.87211100
 C                  1.62919900    3.43667400    0.07276500
 C                  4.00001300   -0.51468800   -1.46428200
 Mn                 1.24837800    0.05407600    0.50244700
 C                 -3.71702600   -0.53205700   -1.65723700
 C                 -3.79614600    0.82618000   -1.30906300
 C                 -5.06241500    1.38468600   -1.17073100
 C                 -6.18896600    0.58606900   -1.37907600
 C                 -5.98864900   -0.75136800   -1.71907900
 H                 -2.90178100    1.42066600   -1.14981200
 H                 -5.16512400    2.43261400   -0.90293900
 H                 -7.19299000    0.98603800   -1.28100400
 H                 -6.83656300   -1.41199300   -1.89010300
 N                 -4.78096100   -1.30959100   -1.85814900
 N                 -0.39096300   -0.13376300   -1.62468200
 N                 -1.43485100   -0.58879900   -1.70506500
 N                 -2.48687900   -1.22102900   -1.83373000
 H                  0.79185800   -4.39615800    1.12953300
 H                 -2.32139500    0.80794100    3.16958100
 H                  1.74445800    4.50727500   -0.06796400
 H                  4.86585100   -0.69742900   -2.09360900

50
IN2-iso(6)   SCF Done:  E(RM06) =  -1504.073238
 C                 -0.55171500    2.24990100    1.63757500
 C                 -1.71957900    2.42576700    2.47803900
 C                 -2.15145800    1.17723800    2.83187300
 C                 -1.25181800    0.22457100    2.21255700
 N                 -0.30826300    0.90880100    1.49117000
 H                 -2.14148700    3.38031400    2.76939700
 H                 -2.99298200    0.92097400    3.46434900
 C                 -0.42766000   -2.12955700    1.81586000
 C                 -0.49814500   -3.56263600    2.02496900
 C                  0.56201600   -4.11644300    1.36393900
 C                  1.29207400   -3.02807800    0.74326400
 N                  0.66015100   -1.84737800    1.03186800
 H                 -1.25636100   -4.07220100    2.60725900
 H                  0.83332900   -5.16365000    1.30536500
 C                  3.23629100   -2.12461700   -0.59090000
 C                  4.47728600   -2.29471200   -1.32137500
 C                  4.90590300   -1.04723400   -1.67946700
 C                  3.93181300   -0.10071400   -1.17162100
 N                  2.93712800   -0.78928900   -0.52909800
 H                  4.95783600   -3.24445800   -1.52342900
 H                  5.80238700   -0.78634500   -2.22904900
 C                  3.25510600    3.69289900   -0.86801000
 C                  2.19808900    4.24893000   -0.20313900
 C                  1.39421200    3.15570200    0.30734200
 N                  1.97154100    1.96949300   -0.06263500
 H                  4.06634600    4.20591900   -1.37045300
 H                  1.98400700    5.30140700   -0.06057900
 C                  0.22627200    3.27818500    1.07823200
 C                 -1.31136700   -1.17343000    2.34358000
 C                  3.10988900    2.25372200   -0.77055000
 C                  3.99920800    1.29765500   -1.28971100
 C                  2.46944900   -3.15047600   -0.01378500
 Mn                 1.17701100    0.04746700    0.26553900
 C                 -3.92504600   -0.54022000   -1.60359700
 C                 -3.93286400    0.79047800   -1.15814500
 C                 -5.16951200    1.38840800   -0.93780000
 C                 -6.33470200    0.65316400   -1.16450500
 C                 -6.20324400   -0.66345500   -1.60503300
 H                 -3.01006800    1.33541900   -0.98599500
 H                 -5.21840000    2.41676700   -0.59129200
 H                 -7.31711300    1.08539900   -1.00438300
 H                 -7.08332700   -1.27510100   -1.79392200
 N                 -5.02504600   -1.25832600   -1.82295000
 N                 -0.57668700   -0.30065000   -1.68006000
 N                 -1.64530200   -0.69955600   -1.73989200
 N                 -2.72905500   -1.26616500   -1.86620500
 H                 -2.12603800   -1.56076100    2.95006000
 H                 -0.10041100    4.29299300    1.29082000
 H                  4.85806300    1.68919900   -1.82879700
 H                  2.84470600   -4.16136600   -0.15077900 

52
IN2A(2)   SCF Done:  E(RM06) =  -1712.861197
 C                  1.10110900    1.21075800    2.92018100
 C                  0.71161000    0.66138000    4.19650600
 C                  1.24602600   -0.59128700    4.26725600
 C                  1.96343300   -0.81063000    3.03444200
 N                  1.86097200    0.29760700    2.22329100
 H                  0.10989500    1.17731400    4.93448100
 H                  1.17080600   -1.30809900    5.07569300
 C                  3.36999200   -2.20651500    1.54292700
 C                  4.10352500   -3.41300700    1.24810700
 C                  4.65591000   -3.24916900    0.01106700
 C                  4.26117800   -1.94186900   -0.45382200
 N                  3.47335800   -1.32158400    0.49197700
 H                  4.18404400   -4.26583400    1.91096500
 H                  5.27957700   -3.94076600   -0.54213100
 C                  4.25811900   -0.12843600   -2.14593000
 C                  4.64303500    0.42012900   -3.42400500
 C                  4.09717800    1.66756900   -3.49940600
 C                  3.37817600    1.88503500   -2.26737200
 N                  3.48548500    0.77830400   -1.45478900
 H                  5.25289400   -0.09087300   -4.15889500
 H                  4.16932600    2.38403900   -4.30841200
 C                  1.28695400    4.51023500   -0.45591600
 C                  0.74850600    4.35246400    0.78687800
 C                  1.12208400    3.03416600    1.24014200
 N                  1.87710800    2.39883500    0.27888500
 H                  1.21928500    5.36909100   -1.11212700
 H                  0.14931700    5.05459700    1.35306400
 C                  0.75773200    2.48227100    2.46594500
 C                  2.66301000   -1.97352800    2.72055500
 C                  1.99095500    3.28904200   -0.76557200
 C                  2.68372900    3.05011800   -1.95016000
 C                  4.62056100   -1.39128700   -1.68245800
 Mn                 2.66574300    0.53560100    0.38091500
 C                 -0.86582600   -1.55869400   -0.84378400
 C                  0.09680700   -2.54234500   -1.11987600
 C                 -0.30562500   -3.86319200   -1.22660800
 C                 -1.65838300   -4.17975600   -1.05785400
 C                 -2.54721500   -3.15186400   -0.79479700
 H                  1.13096800   -2.24173000   -1.23674500
 H                  0.42477300   -4.63849200   -1.43627300
 H                 -2.01918700   -5.19963900   -1.12964600
 H                 -3.60527800   -3.34891000   -0.66100400
 N                 -2.17334800   -1.85106900   -0.68993700
 N                 -1.65357300    1.66506600   -0.20803600
 N                 -1.12496200    0.69125300   -0.45789600
 N                 -0.36867700   -0.25499800   -0.73981900
 H                  2.66488300   -2.76564100    3.46373700
 H                  0.15105100    3.09663400    3.12463500
 H                  2.68660700    3.84496100   -2.69031900
 H                  5.24283100   -1.99808600   -2.33403000
 Cu                -3.74409900   -0.65820900   -0.42329800
 I                 -5.92842500    0.45992600   -0.19027600

52
IN2A(4)   SCF Done:  E(RM06) =  -1712.947112
 C                 -1.37807300   -1.90932900    2.65018000
 C                 -1.10511800   -1.69630800    4.05179300
 C                 -1.63984200   -0.48513000    4.37907500
 C                 -2.24163000    0.04529900    3.17854900
 N                 -2.06949300   -0.83616500    2.13609900
 H                 -0.57373200   -2.39014100    4.69141800
 H                 -1.63502900    0.01210100    5.34124600
 C                 -3.50450500    1.79640800    1.95197700
 C                 -4.20958000    3.05422200    1.89835700
 C                 -4.65673600    3.20443000    0.61782300
 C                 -4.22484700    2.03967800   -0.11648400
 N                 -3.52012700    1.19477200    0.71324700
 H                 -4.34472200    3.72471200    2.73821300
 H                 -5.23147600    4.02203500    0.20009400
 C                 -4.07485000    0.69074000   -2.19614500
 C                 -4.34603200    0.47717000   -3.59793200
 C                 -3.78933600   -0.72284900   -3.93031400
 C                 -3.17809000   -1.24735700   -2.73231200
 N                 -3.36095500   -0.37036300   -1.68757400
 H                 -4.89342000    1.16156800   -4.23442700
 H                 -3.78887100   -1.21833300   -4.89339100
 C                 -1.24832600   -4.27683900   -1.44073800
 C                 -0.82604500   -4.43941000   -0.15432400
 C                 -1.24184200   -3.26464000    0.57453600
 N                 -1.90600800   -2.39888200   -0.26558100
 H                 -1.11931800   -4.95082600   -2.27857600
 H                 -0.28025500   -5.27156900    0.27262500
 C                 -0.99411300   -3.03756100    1.92726900
 C                 -2.90505600    1.26804600    3.09413400
 C                 -1.92349500   -3.00223100   -1.50260800
 C                 -2.50867100   -2.46692800   -2.64873600
 C                 -4.47826200    1.80897600   -1.46818000
 Mn                -2.70638700   -0.60000400    0.22177800
 C                  0.91312400    1.68701800   -0.47560600
 C                 -0.04999000    2.69761500   -0.62351300
 C                  0.37032800    4.01191800   -0.74128400
 C                  1.74046900    4.29542500   -0.71120100
 C                  2.62750700    3.24303900   -0.56502300
 H                 -1.09781000    2.42242200   -0.63831700
 H                 -0.35956300    4.80774500   -0.85393000
 H                  2.11561200    5.30886500   -0.79901600
 H                  3.69798500    3.41457400   -0.53769700
 N                  2.23594400    1.94855900   -0.44817800
 N                  1.68253700   -1.57978600   -0.06434900
 N                  1.15607900   -0.58353200   -0.20811300
 N                  0.39882600    0.39128200   -0.35835300
 H                 -2.96946400    1.85853900    4.00364300
 H                 -0.45033000   -3.80827500    2.46556100
 H                 -2.44301800   -3.05732700   -3.55814800
 H                 -5.04417200    2.56776400   -2.00113200
 Cu                 3.79577200    0.72289600   -0.26876200
 I                  5.97962900   -0.40674200   -0.09254100

52
IN2A(6)   SCF Done:  E(RM06) =  -1712.975249
 C                  1.63503800    1.00272600    3.18201400
 C                  1.68899300    0.37475700    4.48769700
 C                  2.33760400   -0.81819500    4.33256000
 C                  2.68642400   -0.93340900    2.92999100
 N                  2.23804800    0.17918800    2.26728400
 H                  1.29220100    0.80033000    5.40145400
 H                  2.57029700   -1.55063700    5.09613100
 C                  3.80463900   -2.11843400    1.00152600
 C                  4.60957700   -3.19075000    0.45284900
 C                  4.81454500   -2.90424100   -0.86911600
 C                  4.13730200   -1.65347400   -1.14425800
 N                  3.52283900   -1.21937200    0.00375900
 H                  4.98372900   -4.03986900    1.01224600
 H                  5.38633800   -3.47617000   -1.59011500
 C                  3.56411500    0.28209400   -2.66293800
 C                  3.64764700    0.98117700   -3.93040600
 C                  3.00688400    2.17785600   -3.77114600
 C                  2.52467000    2.22384300   -2.40459200
 N                  2.86972100    1.05830700   -1.77208300
 H                  4.14355900    0.60745100   -4.81813700
 H                  2.88114900    2.96561200   -4.50413200
 C                  0.77695800    4.57249100    0.12014600
 C                  0.56299300    4.28185500    1.43837400
 C                  1.06583100    2.94167400    1.66615100
 N                  1.55483000    2.44383500    0.48596400
 H                  0.53722900    5.48986000   -0.40359300
 H                  0.11595200    4.91734900    2.19311600
 C                  1.08649000    2.26481400    2.89711800
 C                  3.39585100   -1.99257600    2.34003400
 C                  1.41260300    3.41311200   -0.47410100
 C                  1.84321400    3.29737900   -1.80617400
 C                  4.13077300   -0.97029200   -2.37248400
 Mn                 2.31572600    0.50484300    0.18603700
 C                 -0.73391700   -1.72470400   -0.53615200
 C                  0.22984500   -2.73933200   -0.61873500
 C                 -0.19214400   -4.05828600   -0.67439100
 C                 -1.56225900   -4.33799900   -0.65021900
 C                 -2.44948600   -3.27850900   -0.56587100
 H                  1.27869900   -2.46802800   -0.64003800
 H                  0.53841400   -4.85873600   -0.73937400
 H                 -1.93838600   -5.35386000   -0.69463000
 H                 -3.52047600   -3.44709000   -0.54317400
 N                 -2.05635100   -1.98098500   -0.50417900
 N                 -1.56050400    1.54611700   -0.60070900
 N                 -1.00875100    0.55665900   -0.54796100
 N                 -0.22673700   -0.41449800   -0.48272300
 H                  3.69418800   -2.79707800    3.00739300
 H                  0.65196100    2.79600600    3.73986300
 H                  1.65135900    4.15558300   -2.44486900
 H                  4.66152300   -1.45387000   -3.18859100
 Cu                -3.62118400   -0.76277300   -0.29008100
 I                 -5.79779900    0.36728900   -0.06179000

53
IN2B-iso(2)   SCF Done:  E(RM06) =

53
IN2B-iso(4)   SCF Done:  E(RM06) =  -2651.797619
 C                 -1.71265700    0.94584200   -3.03010300
 C                 -1.56697900    0.39224400   -4.34857600
 C                 -1.79090100   -0.94844800   -4.24584100
 C                 -2.07761600   -1.22353200   -2.86464000
 N                 -2.02894500   -0.05394600   -2.13197900
 H                 -1.32156500    0.96768500   -5.23186600
 H                 -1.76574900   -1.69745400   -5.02674800
 C                 -2.67748200   -2.75620000   -1.03473700
 C                 -3.00271100   -4.06171600   -0.52649100
 C                 -3.23296900   -3.92310400    0.80937700
 C                 -3.04769200   -2.53243400    1.12636300
 N                 -2.71744100   -1.82967700   -0.01368100
 H                 -3.04145500   -4.96107500   -1.12738400
 H                 -3.49987700   -4.68565000    1.52958800
 C                 -3.00852000   -0.65158200    2.71375100
 C                 -3.17060700   -0.09854700    4.03043100
 C                 -2.93119900    1.24031400    3.93451700
 C                 -2.62117800    1.51509900    2.55843300
 N                 -2.67273300    0.34806900    1.82232900
 H                 -3.43601300   -0.67367700    4.90814400
 H                 -2.96105800    1.98733800    4.71733100
 C                 -1.77976800    4.36339700    0.20235300
 C                 -1.56590200    4.22725800   -1.13819100
 C                 -1.70979600    2.83181100   -1.44912400
 N                 -2.01568100    2.12457800   -0.30235100
 H                 -1.76059400    5.26661400    0.79877800
 H                 -1.33494500    4.99600600   -1.86444600
 C                 -1.56035300    2.28851800   -2.71725900
 C                 -2.37209200   -2.48154800   -2.35964800
 C                 -2.05696300    3.05217000    0.72078700
 C                 -2.32877500    2.77328300    2.05254400
 C                 -3.17934900   -1.99153400    2.39696400
 Mn                -2.15231500    0.11817600   -0.12135200
 C                  3.01747700    1.28010600    0.19569900
 C                  2.76095500    2.65835500    0.11487300
 C                  3.85263900    3.51476100    0.04916100
 C                  5.15629100    3.00120000    0.06657500
 C                  5.31792600    1.62276600    0.14764100
 H                  1.74095500    3.02532800    0.10699600
 H                  3.69097800    4.58760700   -0.01334300
 H                  6.02202200    3.65252800    0.01872400
 H                  6.30117800    1.16196100    0.16352700
 N                  4.27413100    0.78649900    0.20822200
 N                 -0.10284700   -0.20983200    0.21908000
 N                  0.84486500    0.52575000    0.17958600
 N                  2.11952200    0.22567100    0.27905000
 H                 -2.36895700   -3.31317800   -3.05624500
 H                 -1.31153600    2.96648300   -3.52682600
 H                 -2.32391400    3.60462800    2.74973100
 H                 -3.43916200   -2.66729100    3.20481800
 Zn                 3.66859700   -1.35487500    0.29605200
 Cl                 3.79674400   -2.37588500   -1.75099400
 Cl                 4.10813200   -2.34039000    2.31278800 

53
IN2B-iso(6)   SCF Done:  E(RM06) =  -2651.788743
 C                  1.02259500    1.31948400    2.48827900
 C                  0.16620600    1.01470000    3.61775600
 C                  0.18415200   -0.34285400    3.78165800
 C                  1.05391700   -0.88482300    2.75655900
 N                  1.53900200    0.14860300    1.99697000
 H                 -0.37551900    1.74494400    4.20700900
 H                 -0.34208200   -0.92736300    4.52654600
 C                  2.18995700   -2.81441700    1.58403400
 C                  2.47710800   -4.22633800    1.42165300
 C                  3.32757400   -4.34374100    0.35783700
 C                  3.56875500   -3.00534800   -0.14548200
 N                  2.86688800   -2.11281100    0.62137300
 H                  2.07733400   -5.01979100    2.04136600
 H                  3.75230700   -5.25155100   -0.05320000
 C                  4.63837400   -1.38566900   -1.76693100
 C                  5.49745000   -1.08270300   -2.89483100
 C                  5.47014700    0.27312800   -3.06883700
 C                  4.59373200    0.81637000   -2.04964500
 N                  4.11099300   -0.21506400   -1.28761800
 H                  6.04869900   -1.81388500   -3.47368200
 H                  5.99474400    0.85544100   -3.81671400
 C                  3.17864700    4.15788600   -0.70754400
 C                  2.33779800    4.27820700    0.36457700
 C                  2.09232700    2.94013900    0.86603000
 N                  2.78211500    2.04521700    0.09082600
 H                  3.57843000    4.95112500   -1.32779700
 H                  1.92663300    5.18889400    0.78370900
 C                  1.28247700    2.59898500    1.96479500
 C                  1.35690500   -2.24349400    2.56152200
 C                  3.45718000    2.74527600   -0.87510300
 C                  4.28590000    2.17428200   -1.85680000
 C                  4.38270100   -2.66359000   -1.23936000
 Mn                 2.82658500   -0.03658200    0.35419700
 C                 -3.08378500    1.19615000   -0.29523200
 C                 -2.50292500    2.41413500    0.07562200
 C                 -3.33264800    3.39786300    0.60140600
 C                 -4.70127300    3.15189700    0.74331500
 C                 -5.19099000    1.91285200    0.35398100
 H                 -1.43760400    2.58050100   -0.04348700
 H                 -2.91143100    4.35439500    0.89572500
 H                 -5.37405200    3.90081500    1.14518300
 H                 -6.24448900    1.66634900    0.43937300
 N                 -4.39757400    0.95202700   -0.15178700
 N                 -0.05985800    0.10857300   -1.20023900
 N                 -1.17524400    0.17563700   -1.00658500
 N                 -2.40702400    0.10366200   -0.86034800
 H                  0.88667300   -2.93895800    3.25168500
 H                  0.80463100    3.42898700    2.47965100
 H                  4.75173400    2.87058700   -2.54935400
 H                  4.87682500   -3.49178900   -1.74068900
 Zn                -5.08234300   -0.99594700   -0.75291900
 Cl                -4.69098900   -2.57879000    0.81137500
 Cl                -6.22289000   -0.84102900   -2.71057400 

13
IN2'   SCF Done:  E(RM06) =  -411.71016
 C                 -0.11977500   -0.38344200   -0.00004600
 C                  0.93236900   -1.30974900   -0.00001300
 C                  2.22951800   -0.81038100    0.00004200
 C                  2.43012500    0.57351400    0.00006000
 C                  1.30799800    1.39992700   -0.00004800
 H                  0.72032800   -2.37337600   -0.00006100
 H                  3.07503200   -1.49261000    0.00010700
 H                  3.42776600    1.00033900    0.00017600
 H                  1.41584200    2.48286700   -0.00004500
 N                  0.04943500    0.94065100   -0.00007800
 N                 -3.30064900    0.55756600    0.00008400
 N                 -2.36086900   -0.08140700    0.00002600
 N                 -1.43368500   -0.90772800   -0.00005400

50
TS2(2)   SCF Done:  E(RM06) =  -1504.007880
 C                 -0.87128900    3.12313400   -0.21545000
 C                 -0.20722800    4.38464900   -0.41863700
 C                  0.98568400    4.11194100   -1.02035700
 C                  1.06354200    2.68089800   -1.16435800
 N                 -0.07948700    2.08749000   -0.66701200
 H                 -0.62051100    5.34893200   -0.15035000
 H                  1.75163600    4.80666200   -1.34188600
 C                  2.26457200    0.61762500   -1.77815700
 C                  3.41459000   -0.07751900   -2.29958700
 C                  3.15022100   -1.40997000   -2.19574800
 C                  1.82966100   -1.52971100   -1.63073600
 N                  1.30563800   -0.28274800   -1.36720400
 H                  4.30022000    0.40491400   -2.69399800
 H                  3.77279200   -2.24558400   -2.49013900
 C                 -0.17249500   -2.85337200   -1.07365300
 C                 -0.90028000   -4.09597200   -1.05062000
 C                 -2.19167000   -3.79209300   -0.73952400
 C                 -2.25094200   -2.36565600   -0.54979400
 N                 -1.00837500   -1.80299200   -0.75597700
 H                 -0.46929300   -5.06598800   -1.26447700
 H                 -3.03619900   -4.46218600   -0.63912200
 C                 -4.63470100    0.40271100    0.47822600
 C                 -4.27118200    1.70179100    0.67031700
 C                 -2.87144300    1.79648000    0.34279600
 N                 -2.37776200    0.55837200   -0.01406900
 H                 -5.60901100   -0.05085100    0.60977100
 H                 -4.88890100    2.53504000    0.98127400
 C                 -2.15598800    2.98563900    0.29529700
 C                  2.15253300    1.99961500   -1.69285600
 C                 -3.45194300   -0.30396200    0.06041100
 C                 -3.39776500   -1.66735700   -0.19434400
 C                  1.15921100   -2.73247900   -1.44844900
 Mn                -0.44967400    0.10557300   -0.40462200
 C                  1.51111500   -0.22158300    1.77766000
 C                  2.35271100    0.90004200    1.67200200
 C                  3.67552900    0.77819200    2.08118100
 C                  4.12048300   -0.43883500    2.60363100
 C                  3.20197700   -1.48342800    2.68664900
 H                  1.95952700    1.83638600    1.29701200
 H                  4.34636600    1.63065300    2.01169400
 H                  5.14278100   -0.57291600    2.94329600
 H                  3.49805800   -2.44813500    3.09624200
 N                  1.93151600   -1.39296500    2.27549300
 N                 -1.79514200   -1.03549200    2.47623900
 N                 -0.65625200   -0.89350900    2.36401500
 N                  0.16050600   -0.09842700    1.37261000
 H                  1.69633700   -3.64593400   -1.68449500
 H                  2.98788900    2.59280200   -2.05232400
 H                 -2.66861100    3.89023100    0.60808700
 H                 -4.31512700   -2.23614400   -0.07910100

50
TS2(4)   SCF Done:  E(RM06) =  -1504.051994
 C                 -0.52933500    3.16949000   -0.21415600
 C                  0.24071600    4.35549800   -0.48269700
 C                  1.33133500    3.96847200   -1.20413700
 C                  1.25206800    2.53873100   -1.35379100
 N                  0.10876200    2.06766000   -0.74289100
 H                 -0.04165100    5.35414200   -0.17437700
 H                  2.12959400    4.58424300   -1.59882300
 C                  2.19340200    0.36064400   -2.02047200
 C                  3.23489800   -0.45641200   -2.58555500
 C                  2.86246100   -1.75617400   -2.41039400
 C                  1.57661200   -1.74253100   -1.76432800
 N                  1.19107100   -0.44161000   -1.51724200
 H                  4.13333600   -0.07109400   -3.05075200
 H                  3.38975900   -2.65320200   -2.70916900
 C                 -0.52174700   -2.85241700   -1.10463300
 C                 -1.38400600   -4.00515500   -1.06327200
 C                 -2.62957300   -3.55854700   -0.73636700
 C                 -2.52885800   -2.13502200   -0.54352700
 N                 -1.23484200   -1.72204900   -0.77300300
 H                 -1.06758600   -5.01723900   -1.28125400
 H                 -3.54129600   -4.13066000   -0.62097000
 C                 -4.51954400    0.86191800    0.65856900
 C                 -3.99539700    2.10141100    0.87745200
 C                 -2.61765000    2.05398300    0.46432400
 N                 -2.30076300    0.78302400    0.03439100
 H                 -5.53047300    0.51792500    0.83623200
 H                 -4.49218600    2.98439500    1.25897200
 C                 -1.77637300    3.15798400    0.39800500
 C                  2.21710700    1.74886600   -1.96660800
 C                 -3.45668700    0.03950900    0.14509600
 C                 -3.57502400   -1.31323300   -0.14560300
 C                  0.80304200   -2.87117700   -1.52322300
 Mn                -0.44900700    0.13098800   -0.47231000
 C                  1.57123200   -0.32856000    1.92231600
 C                  2.55574500    0.59626300    1.48848400
 C                  3.86421400    0.44897000    1.92321700
 C                  4.18676000   -0.58443700    2.80974600
 C                  3.14902100   -1.42219600    3.21191800
 H                  2.27345800    1.41550700    0.84034000
 H                  4.62523900    1.15182100    1.59125900
 H                  5.19609400   -0.72719000    3.18295400
 H                  3.34114100   -2.23282900    3.91547000
 N                  1.88712200   -1.32310900    2.78308200
 N                 -1.79862900   -1.07451000    2.52491900
 N                 -0.67544400   -0.85490300    2.58452700
 N                  0.27698500   -0.21339200    1.44005700
 H                  1.23831900   -3.83571800   -1.76334200
 H                  3.07275100    2.25241500   -2.40483300
 H                 -2.16032200    4.10263100    0.76923500
 H                 -4.54733900   -1.77288900   -0.00223900

50
TS2(6)   SCF Done:  E(RM06) =  -1504.045462
 C                 -0.52933500    3.16949000   -0.21415600
 C                  0.24071600    4.35549800   -0.48269700
 C                  1.33133500    3.96847200   -1.20413700
 C                  1.25206800    2.53873100   -1.35379100
 N                  0.10876200    2.06766000   -0.74289100
 H                 -0.04165100    5.35414200   -0.17437700
 H                  2.12959400    4.58424300   -1.59882300
 C                  2.19340200    0.36064400   -2.02047200
 C                  3.23489800   -0.45641200   -2.58555500
 C                  2.86246100   -1.75617400   -2.41039400
 C                  1.57661200   -1.74253100   -1.76432800
 N                  1.19107100   -0.44161000   -1.51724200
 H                  4.13333600   -0.07109400   -3.05075200
 H                  3.38975900   -2.65320200   -2.70916900
 C                 -0.52174700   -2.85241700   -1.10463300
 C                 -1.38400600   -4.00515500   -1.06327200
 C                 -2.62957300   -3.55854700   -0.73636700
 C                 -2.52885800   -2.13502200   -0.54352700
 N                 -1.23484200   -1.72204900   -0.77300300
 H                 -1.06758600   -5.01723900   -1.28125400
 H                 -3.54129600   -4.13066000   -0.62097000
 C                 -4.51954400    0.86191800    0.65856900
 C                 -3.99539700    2.10141100    0.87745200
 C                 -2.61765000    2.05398300    0.46432400
 N                 -2.30076300    0.78302400    0.03439100
 H                 -5.53047300    0.51792500    0.83623200
 H                 -4.49218600    2.98439500    1.25897200
 C                 -1.77637300    3.15798400    0.39800500
 C                  2.21710700    1.74886600   -1.96660800
 C                 -3.45668700    0.03950900    0.14509600
 C                 -3.57502400   -1.31323300   -0.14560300
 C                  0.80304200   -2.87117700   -1.52322300
 Mn                -0.44900700    0.13098800   -0.47231000
 C                  1.57123200   -0.32856000    1.92231600
 C                  2.55574500    0.59626300    1.48848400
 C                  3.86421400    0.44897000    1.92321700
 C                  4.18676000   -0.58443700    2.80974600
 C                  3.14902100   -1.42219600    3.21191800
 H                  2.27345800    1.41550700    0.84034000
 H                  4.62523900    1.15182100    1.59125900
 H                  5.19609400   -0.72719000    3.18295400
 H                  3.34114100   -2.23282900    3.91547000
 N                  1.88712200   -1.32310900    2.78308200
 N                 -1.79862900   -1.07451000    2.52491900
 N                 -0.67544400   -0.85490300    2.58452700
 N                  0.27698500   -0.21339200    1.44005700
 H                  1.23831900   -3.83571800   -1.76334200
 H                  3.07275100    2.25241500   -2.40483300
 H                 -2.16032200    4.10263100    0.76923500
 H                 -4.54733900   -1.77288900   -0.00223900

52
TS2A(2)   SCF Done:  E(RM06) =  -1712.897223
 C                 -4.27178900    0.45526900   -0.90970900
 C                 -5.42952800   -0.37298500   -1.11585200
 C                 -5.29116300   -1.45853700   -0.30067300
 C                 -4.03636000   -1.30958100    0.38735900
 N                 -3.41910100   -0.13261500    0.00552000
 H                 -6.24879300   -0.13234900   -1.78171900
 H                 -5.97056700   -2.29160200   -0.16986400
 C                 -2.25409600   -2.14836900    1.86907300
 C                 -1.68308700   -3.15171400    2.72854600
 C                 -0.45363400   -2.69843200    3.10671400
 C                 -0.28005000   -1.40625100    2.49815500
 N                 -1.38207600   -1.08635700    1.72981700
 H                 -2.17138000   -4.07860100    3.00220200
 H                  0.26796500   -3.17392600    3.75895400
 C                  0.88619500    0.75327500    2.29681500
 C                  1.92591600    1.66876700    2.69129400
 C                  1.61311600    2.87762500    2.14938500
 C                  0.39778200    2.69689900    1.39835200
 N                 -0.04233200    1.39324800    1.50077100
 H                  2.77675300    1.40564900    3.30586900
 H                  2.15568100    3.81092800    2.22668200
 C                 -1.93699400    4.52555900   -0.96113000
 C                 -2.98754100    3.94810200   -1.60907000
 C                 -3.06161100    2.58492000   -1.15179100
 N                 -2.04238600    2.32212300   -0.25804000
 H                 -1.57762300    5.54414700   -1.03375600
 H                 -3.67266000    4.39852800   -2.31614300
 C                 -4.07873000    1.70203500   -1.48931200
 C                 -3.49802200   -2.24668600    1.25960100
 C                 -1.34775900    3.50795700   -0.13239500
 C                 -0.22192100    3.69304700    0.65731900
 C                  0.80140900   -0.56491800    2.72610600
 Mn                -1.57453100    0.50916700    0.51276700
 C                 -0.31701400   -1.49915600   -1.27236400
 C                 -1.42457900   -2.30476200   -1.58776600
 C                 -1.23761900   -3.64570000   -1.88635700
 C                  0.05782700   -4.17140500   -1.89158200
 C                  1.10648800   -3.31678100   -1.59390400
 H                 -2.40512700   -1.85110800   -1.61950700
 H                 -2.09091300   -4.26937600   -2.13736400
 H                  0.25383300   -5.21134000   -2.12884200
 H                  2.13238400   -3.67050200   -1.59478300
 N                  0.93636400   -2.01259400   -1.27691500
 N                  0.81234123    1.92389804   -1.73659230
 N                  0.69314923    0.76090204   -1.66236930
 N                 -0.52656800   -0.14069500   -0.98757700
 H                  1.60687700   -0.93986500    3.34946600
 H                 -4.08761300   -3.13457600    1.46678100
 H                 -4.82341900    2.04527000   -2.20076700
 H                  0.23214500    4.67862900    0.66233900
 Cu                 2.59361400   -0.99311900   -0.87698300
 I                  4.66182500    0.27910400   -0.37534600

52
TS2A(4)   SCF Done:  E(RM06) =  -1712.910058
 C                 -4.35261500   -0.25615700   -0.55996100
 C                 -5.32433400   -1.31903000   -0.57329400
 C                 -4.88307900   -2.27196100    0.29735200
 C                 -3.62635900   -1.80787200    0.82415500
 N                 -3.31704800   -0.57165600    0.29551100
 H                 -6.23426900   -1.31391700   -1.16018800
 H                 -5.35627800   -3.20807900    0.56628500
 C                 -1.56415000   -2.12848500    2.13625700
 C                 -0.69537300   -2.91819700    2.97058400
 C                  0.44317500   -2.19208200    3.15618900
 C                  0.26272400   -0.94452300    2.45860200
 N                 -0.96449000   -0.92411000    1.83201600
 H                 -0.93833100   -3.89964700    3.35798900
 H                  1.32368300   -2.45372300    3.72924600
 C                  0.93855500    1.37315300    1.96073000
 C                  1.78409400    2.51892100    2.17964900
 C                  1.16271700    3.58415400    1.60225900
 C                 -0.05073900    3.08945500    1.00334700
 N                 -0.17669100    1.73405200    1.23356700
 H                  2.72385100    2.49502300    2.71552000
 H                  1.49229200    4.61444700    1.56231800
 C                 -2.92389500    4.16500000   -1.23051400
 C                 -3.89083500    3.32945900   -1.70466100
 C                 -3.63503500    2.02978000   -1.14038000
 N                 -2.49812300    2.06627900   -0.35816200
 H                 -2.79409000    5.22238300   -1.42327400
 H                 -4.72315200    3.56527900   -2.35575400
 C                 -4.47805200    0.93441400   -1.26740600
 C                 -2.81438400   -2.53342400    1.68739200
 C                 -2.05735800    3.37455800   -0.39615600
 C                 -0.93485400    3.86009800    0.26132600
 C                  1.17067400    0.10917300    2.48608000
 Mn                -1.60256600    0.49987500    0.52765200
 C                 -0.30215100   -1.52986200   -1.27350200
 C                 -1.33110700   -2.44431200   -1.56751900
 C                 -1.01932500   -3.76675000   -1.84884100
 C                  0.32014200   -4.16509900   -1.87535800
 C                  1.28915900   -3.20922000   -1.60967300
 H                 -2.35225300   -2.08967300   -1.59023000
 H                 -1.81216700   -4.47398500   -2.07597600
 H                  0.61036200   -5.18376700   -2.10846400
 H                  2.34510700   -3.45883700   -1.63465000
 N                  0.99726400   -1.92933600   -1.29505800
 N                  0.37814500    1.85954800   -1.89884900
 N                  0.37355100    0.71488700   -1.83304600
 N                 -0.60815800   -0.20335600   -0.97677200
 H                  2.10182100   -0.04585600    3.02098500
 H                 -3.17345500   -3.50445200    2.01456900
 H                 -5.34681200    1.04382200   -1.90902700
 H                 -0.70869800    4.91596700    0.15212500
 Cu                 2.51194700   -0.73016300   -0.86433500
 I                  4.71402500    0.30078400   -0.33663100

52
TS2A(6)   SCF Done:  E(RM06) =  -1712.946862
 C                 -4.37532400   -0.05903300   -0.85847400
 C                 -5.40044600   -1.05793200   -0.98764800
 C                 -5.10961900   -2.04782800   -0.09389500
 C                 -3.88900600   -1.67528600    0.56695000
 N                 -3.45056500   -0.45690500    0.08669500
 H                 -6.24397300   -0.98832300   -1.66254300
 H                 -5.66214300   -2.95737700    0.10491400
 C                 -2.00073500   -2.14233700    2.07597800
 C                 -1.27028200   -2.99858100    2.97116100
 C                 -0.09805400   -2.36582700    3.26355800
 C                 -0.11689000   -1.10482400    2.57298700
 N                 -1.28291900   -0.98683600    1.84357700
 H                 -1.61790200   -3.96367300    3.31706900
 H                  0.70800100   -2.70179600    3.90310900
 C                  0.76300900    1.15812800    2.17042800
 C                  1.68341900    2.22704500    2.45126100
 C                  1.18770100    3.34693100    1.85324000
 C                 -0.02194200    2.96491900    1.17575400
 N                 -0.26973800    1.62294400    1.38056000
 H                  2.58550700    2.12075600    3.03902700
 H                  1.60400000    4.34586900    1.84738400
 C                 -2.62512000    4.28040200   -1.24591100
 C                 -3.59535800    3.51935600   -1.82702700
 C                 -3.48581400    2.19827300   -1.26878000
 N                 -2.43542800    2.15349300   -0.37476200
 H                 -2.40331900    5.32735500   -1.40798600
 H                 -4.33884200    3.81760200   -2.55504400
 C                 -4.36758800    1.15836200   -1.52734800
 C                 -3.22464100   -2.45758800    1.50196400
 C                 -1.89626400    3.42304100   -0.35061600
 C                 -0.78791300    3.81265600    0.38814800
 C                  0.86114500   -0.12530900    2.69053800
 Mn                -1.72172000    0.50024600    0.53896800
 C                 -0.13947000   -1.56923100   -1.35775000
 C                 -1.14298800   -2.53994100   -1.64334000
 C                 -0.79053600   -3.86034400   -1.83444200
 C                  0.56061400   -4.24165700   -1.77066700
 C                  1.49150500   -3.25308300   -1.51303500
 H                 -2.17177600   -2.21209800   -1.72676300
 H                 -1.55968400   -4.59639700   -2.05497100
 H                  0.87608700   -5.26735000   -1.92657800
 H                  2.55256600   -3.47964300   -1.46221400
 N                  1.16715400   -1.95867600   -1.29917200
 N                  0.64643600    1.79921800   -1.74464500
 N                  0.76376800    0.68690200   -1.46708400
 N                 -0.53307200   -0.27721600   -1.16189700
 H                  1.73469700   -0.35621100    3.29061800
 H                 -3.67980300   -3.40260400    1.77941600
 H                 -5.15601200    1.33773100   -2.25099400
 H                 -0.46780400    4.84588700    0.30676600
 Cu                 2.57723400   -0.59484500   -0.91815100
 I                  4.83109000    0.28777900   -0.27641800

13
TS2'   SCF Done:  E(RM06) =  -411.6282063
 C                  0.04219800   -0.36674000    0.16846600
 C                 -0.28492500    1.02289200    0.24149800
 C                 -1.59175800    1.41166400    0.01812800
 C                 -2.57274400    0.42176900   -0.14882300
 C                 -2.17961900   -0.92110800   -0.14513800
 H                  0.49911200    1.74362000    0.44960400
 H                 -1.86454100    2.46334800    0.02451900
 H                 -3.61596400    0.68440500   -0.29447100
 H                 -2.92291000   -1.70930600   -0.25574500
 N                 -0.90798800   -1.31794100   -0.09949700
 N                  3.77134400    0.30740200   -0.17535600
 N                  2.68408800    0.12487500   -0.30538400
 N                  1.22761100   -0.91332600    0.47614000

48
IN3(2)   SCF Done:  E(RM06) =  -1394.585169
 C                  1.64058100    2.82280200   -0.19544400
 C                  2.82521200    3.52974300    0.22564500
 C                  3.76012200    2.58445500    0.52292300
 C                  3.14391100    1.30089300    0.28973700
 N                  1.85261100    1.46445100   -0.15664500
 H                  2.91716800    4.60771600    0.27459500
 H                  4.77689000    2.72723400    0.86752900
 C                  3.20064400   -1.16826900    0.29290100
 C                  3.87466200   -2.42218300    0.52854000
 C                  2.98337300   -3.40929900    0.23322600
 C                  1.76765600   -2.75703200   -0.18832600
 N                  1.91841500   -1.39082800   -0.15229900
 H                  4.89697500   -2.51810600    0.87298800
 H                  3.12417500   -4.48191300    0.28375100
 C                 -0.53372900   -2.80157900   -1.07127400
 C                 -1.66721600   -3.50934100   -1.61138400
 C                 -2.54831800   -2.56704800   -2.04942500
 C                 -1.96356400   -1.28241600   -1.76073400
 N                 -0.73370600   -1.43926300   -1.15851700
 H                 -1.75330300   -4.58772600   -1.66151800
 H                 -3.50807200   -2.71342000   -2.52938900
 C                 -2.65818500    2.43383700   -2.06350000
 C                 -1.82175700    3.41653700   -1.62690700
 C                 -0.65837600    2.76240400   -1.08256900
 N                 -0.79590200    1.39241300   -1.16606400
 H                 -3.62289500    2.53515100   -2.54510600
 H                 -1.95677100    4.48973800   -1.68024200
 C                  0.46141400    3.43171800   -0.60628600
 C                  3.77352200    0.08045200    0.50008400
 C                 -2.01656900    1.17789200   -1.76888900
 C                 -2.55942600   -0.06540800   -2.05913800
 C                  0.61608200   -3.41874000   -0.59600400
 Mn                 0.42702000    0.00553000   -0.35568200
 C                 -1.29236100   -0.01569500    1.94253100
 C                 -1.25571000   -0.07515700    3.36580100
 C                 -2.44530000   -0.08801600    4.08189100
 C                 -3.64983900   -0.03844100    3.37843100
 C                 -3.59887000    0.02129100    1.97618700
 H                 -0.28974000   -0.11011700    3.85782600
 H                 -2.43549600   -0.13464400    5.16749300
 H                 -4.60716500   -0.04508800    3.89056100
 H                 -4.52453500    0.06203600    1.40247200
 N                 -2.47621500    0.03136900    1.26871600
 N                 -0.09194600   -0.00936900    1.30891600
 H                  4.79863100    0.10451300    0.85795100
 H                  0.42751700    4.51707600   -0.59511200
 H                 -3.52993900   -0.08798900   -2.54572100
 H                  0.63051300   -4.50451700   -0.58288000

48
IN3(4)   SCF Done:  E(RM06) =  -1394.601626
 C                 -1.58402200   -2.84366800   -0.17379100
 C                 -2.75320100   -3.57497300    0.24545000
 C                 -3.71923400   -2.65251400    0.51048300
 C                 -3.13794600   -1.35532600    0.26779500
 N                 -1.83757000   -1.49196400   -0.16234300
 H                 -2.81358400   -4.65395400    0.31208200
 H                 -4.73604500   -2.81749600    0.84412100
 C                 -3.24267000    1.10895700    0.28967200
 C                 -3.93044400    2.34819700    0.55544800
 C                 -3.04400000    3.35279000    0.31076000
 C                 -1.81733200    2.72907000   -0.11817700
 N                 -1.95861600    1.36151800   -0.13483800
 H                 -4.95773700    2.42158600    0.88974600
 H                 -3.19424100    4.42149400    0.39781800
 C                  0.48059900    2.82447500   -0.99568900
 C                  1.59784800    3.55685300   -1.53304600
 C                  2.47609700    2.63929400   -2.02395400
 C                  1.91456400    1.33926100   -1.76671900
 N                  0.69442800    1.46693500   -1.13711500
 H                  1.67219200    4.63683700   -1.54738900
 H                  3.42463600    2.81009800   -2.51719900
 C                  2.67637000   -2.35624900   -2.09120600
 C                  1.87903800   -3.35481500   -1.62048000
 C                  0.70706800   -2.73050500   -1.06460500
 N                  0.80605300   -1.35708000   -1.17653200
 H                  3.63476000   -2.43665900   -2.58833100
 H                  2.04341900   -4.42421600   -1.65873200
 C                 -0.38732500   -3.42454600   -0.57091900
 C                 -3.79761000   -0.15084300    0.46967100
 C                  2.01068200   -1.11363300   -1.80205700
 C                  2.52176100    0.13921100   -2.10082300
 C                 -0.67027600    3.41447400   -0.49539400
 Mn                -0.43803200   -0.00439000   -0.38405100
 C                  1.32865300    0.01354300    1.89403400
 C                  1.29421500    0.06105000    3.32462800
 C                  2.48197400    0.06656100    4.03213500
 C                  3.69900100    0.02602300    3.33593800
 C                  3.64101800   -0.01910800    1.94323300
 H                  0.33146500    0.09279700    3.82420900
 H                  2.46697300    0.10323200    5.11906400
 H                  4.65373500    0.02973500    3.85243600
 H                  4.56340800   -0.05124700    1.36187400
 N                  2.51410100   -0.02643800    1.22726300
 N                  0.13432500    0.00969400    1.26219600
 H                 -4.82564700   -0.19765900    0.81538400
 H                 -0.32001100   -4.50744300   -0.54125700
 H                  3.48234200    0.18410500   -2.60378600
 H                 -0.69288600    4.49841300   -0.44350500

48
IN3(6)   SCF Done:  E(RM06) =  -1394.595956
 C                  1.55410400    2.85661700   -0.36870800
 C                  2.67116400    3.63284300    0.10655600
 C                  3.59050700    2.75057500    0.59101100
 C                  3.03982000    1.43107000    0.41333600
 N                  1.79751200    1.51728700   -0.17404000
 H                  2.73241600    4.71301400    0.06318500
 H                  4.56011000    2.95891200    1.02550300
 C                  3.19312000   -1.03027500    0.56904600
 C                  3.89734000   -2.23894800    0.91495400
 C                  3.09489500   -3.28149500    0.55859900
 C                  1.89695700   -2.71465700   -0.00727600
 N                  1.97681900   -1.34206700    0.00466200
 H                  4.88067800   -2.26998200    1.36705400
 H                  3.28499700   -4.34266600    0.65965700
 C                 -0.31697800   -2.91816500   -1.07716600
 C                 -1.39786700   -3.69729700   -1.62507700
 C                 -2.31601700   -2.81590000   -2.11250800
 C                 -1.80262700   -1.49361200   -1.86265200
 N                 -0.58247300   -1.57592200   -1.23031000
 H                 -1.43249500   -4.77949000   -1.63356200
 H                 -3.25802700   -3.02696700   -2.60271900
 C                 -2.61995400    2.17100300   -2.44223100
 C                 -1.81821600    3.21333900   -2.08457400
 C                 -0.65675300    2.64977000   -1.44461300
 N                 -0.75785700    1.27716300   -1.41537900
 H                 -3.57565200    2.20007500   -2.95016800
 H                 -1.98192200    4.27251200   -2.23877700
 C                  0.40964100    3.39018700   -0.94992800
 C                  3.68647700    0.25338600    0.76832600
 C                 -1.95363900    0.96491100   -2.02207500
 C                 -2.44641900   -0.31758300   -2.22510800
 C                  0.82770400   -3.45356400   -0.49995200
 Mn                 0.48261100   -0.02398700   -0.45331400
 C                 -1.45004100    0.08228600    2.10529900
 C                 -1.43416200    0.33865900    3.52492200
 C                 -2.61528400    0.39172100    4.24510900
 C                 -3.82159300    0.16723500    3.57277400
 C                 -3.77320900   -0.09701600    2.18918500
 H                 -0.46960300    0.49217300    3.99833600
 H                 -2.60522400    0.59478200    5.31341600
 H                 -4.77534600    0.19132300    4.09135800
 H                 -4.70423900   -0.28174400    1.65074400
 N                 -2.66703400   -0.13324400    1.46558100
 N                 -0.31916300    0.05641800    1.42717800
 H                  4.66684600    0.34364000    1.22543200
 H                  0.35250800    4.47026100   -1.04066300
 H                 -3.40839500   -0.40903500   -2.71916000
 H                  0.89963000   -4.53510900   -0.44411200

50
IN3A(2)   SCF Done:  E(RM06) =  -1603.478174
 C                  0.20272700    0.89525800    2.80442200
 C                 -0.99232300    0.91263900    3.60348600
 C                 -1.70654500   -0.20346000    3.28030400
 C                 -0.95413400   -0.90962600    2.27977700
 N                  0.20902600   -0.22311500    1.99500800
 H                 -1.23951800    1.68458900    4.32088900
 H                 -2.66246800   -0.52894200    3.66893200
 C                 -0.62637800   -2.80316500    0.73982000
 C                 -1.05381900   -4.03611700    0.13194100
 C                 -0.09978200   -4.38319400   -0.77656900
 C                  0.91837700   -3.36628700   -0.72670300
 N                  0.58504200   -2.41381500    0.21183900
 H                 -1.97531200   -4.54979300    0.37329500
 H                 -0.07469900   -5.24498700   -1.43111100
 C                  3.07034300   -2.40427900   -1.44582600
 C                  4.28654500   -2.44980700   -2.21017900
 C                  5.03525400   -1.37272800   -1.83533500
 C                  4.27887300   -0.65831100   -0.84345400
 N                  3.07665000   -1.29836900   -0.61920700
 H                  4.52972600   -3.22013800   -2.93079500
 H                  6.01645400   -1.08025300   -2.18723900
 C                  4.45127500    2.38213500    1.42530500
 C                  3.46275800    2.76781100    2.28112900
 C                  2.39790400    1.80865500    2.15413300
 N                  2.73984400    0.84708900    1.22564200
 H                  5.40866700    2.85486600    1.24623300
 H                  3.44463800    3.61995200    2.94856800
 C                  1.21170500    1.84666400    2.87425100
 C                 -1.34743900   -2.10793300    1.69981200
 C                  3.99444500    1.18772700    0.76502400
 C                  4.71011800    0.49704300   -0.20399400
 C                  2.06493900   -3.35981600   -1.50868500
 Mn                 1.54149000   -0.65324400    0.53797700
 C                  0.31276400    1.64746600   -1.45741400
 C                  1.37928400    2.47496400   -1.93987400
 C                  1.09840200    3.72173600   -2.45393600
 C                 -0.22676800    4.19832300   -2.46351800
 C                 -1.21418100    3.36849100   -1.96345100
 H                  2.39327500    2.09395200   -1.89222600
 H                  1.90645800    4.34512100   -2.82937600
 H                 -0.47838500    5.18124600   -2.84583800
 H                 -2.25227600    3.68711200   -1.93909100
 N                 -0.97878300    2.12200500   -1.49948500
 N                  0.52375500    0.41411200   -1.00652800
 H                 -2.29891000   -2.52426400    2.01084800
 H                  1.07265800    2.67096100    3.56607100
 H                  5.68594900    0.88492900   -0.47774100
 H                  2.19639900   -4.17714100   -2.21016200
 Cu                -2.43421800    0.96690700   -0.88323700
 I                 -4.54023300   -0.21635600   -0.27623600

50
IN3A(4)   SCF Done:  E(RM06) =  -1603.506438
 C                  0.45235000    2.08047000   -2.55717400
 C                 -0.61157800    2.83128100   -3.17259900
 C                 -1.42607700    3.25885600   -2.16823900
 C                 -0.87146700    2.75835300   -0.93678500
 N                  0.28287900    2.05223600   -1.19130100
 H                 -0.70491900    3.00557500   -4.23687600
 H                 -2.33036800    3.84943000   -2.23740500
 C                 -0.94851800    2.42423300    1.50149300
 C                 -1.58307500    2.58096300    2.78491600
 C                 -0.82642700    1.89715700    3.68747400
 C                  0.27986500    1.32918800    2.96064500
 N                  0.19413000    1.66658300    1.62878400
 H                 -2.49648200    3.13658700    2.95299200
 H                 -0.98644100    1.78235000    4.75186900
 C                  2.42383300    0.12320200    2.86137800
 C                  3.55311900   -0.50085700    3.49667400
 C                  4.48762700   -0.71803700    2.52847200
 C                  3.92813100   -0.24754600    1.28982700
 N                  2.66351400    0.26219400    1.50759300
 H                  3.61732500   -0.71807500    4.55528200
 H                  5.47269500   -1.15568100    2.62933800
 C                  4.64333400   -0.03976200   -2.42933400
 C                  3.76749900    0.43374700   -3.36018900
 C                  2.59547500    0.87356600   -2.65223700
 N                  2.75005300    0.64352800   -1.29839100
 H                  5.63690800   -0.44173600   -2.58200700
 H                  3.89854600    0.50610700   -4.43233200
 C                  1.51436100    1.50934800   -3.24482800
 C                 -1.44408400    2.94229600    0.31348200
 C                  4.00442900    0.08604500   -1.14696400
 C                  4.56258800   -0.32035800    0.05727200
 C                  1.30338600    0.58742300    3.53478800
 Mn                 1.32758000    0.88780900    0.12008500
 C                  0.53562400   -2.03697100   -0.28398100
 C                  1.76716800   -2.74958400   -0.37753800
 C                  1.74081700   -4.12023700   -0.54038500
 C                  0.51617700   -4.80850400   -0.61570400
 C                 -0.64649900   -4.06266700   -0.51971800
 H                  2.70134100   -2.20726700   -0.31947900
 H                  2.67784200   -4.66757100   -0.61136900
 H                  0.47096600   -5.88407100   -0.74419200
 H                 -1.62509900   -4.53118500   -0.57053500
 N                 -0.64867000   -2.72643500   -0.35761700
 N                  0.37213400   -0.71704700   -0.12503200
 H                 -2.36587900    3.51173400    0.36216300
 H                  1.52722000    1.61528100   -4.32464100
 H                  5.56191000   -0.74266200    0.03069000
 H                  1.24994600    0.40171400    4.60258000
 Cu                -2.20218500   -1.54233000   -0.19910300
 I                 -4.40072200   -0.37481500   -0.08050800

50
IN3A(6)   SCF Done:  E(RM06) =  -1603.501959
 C                  0.20272700    0.89525800    2.80442200
 C                 -0.99232300    0.91263900    3.60348600
 C                 -1.70654500   -0.20346000    3.28030400
 C                 -0.95413400   -0.90962600    2.27977700
 N                  0.20902600   -0.22311500    1.99500800
 H                 -1.23951800    1.68458900    4.32088900
 H                 -2.66246800   -0.52894200    3.66893200
 C                 -0.62637800   -2.80316500    0.73982000
 C                 -1.05381900   -4.03611700    0.13194100
 C                 -0.09978200   -4.38319400   -0.77656900
 C                  0.91837700   -3.36628700   -0.72670300
 N                  0.58504200   -2.41381500    0.21183900
 H                 -1.97531200   -4.54979300    0.37329500
 H                 -0.07469900   -5.24498700   -1.43111100
 C                  3.07034300   -2.40427900   -1.44582600
 C                  4.28654500   -2.44980700   -2.21017900
 C                  5.03525400   -1.37272800   -1.83533500
 C                  4.27887300   -0.65831100   -0.84345400
 N                  3.07665000   -1.29836900   -0.61920700
 H                  4.52972600   -3.22013800   -2.93079500
 H                  6.01645400   -1.08025300   -2.18723900
 C                  4.45127500    2.38213500    1.42530500
 C                  3.46275800    2.76781100    2.28112900
 C                  2.39790400    1.80865500    2.15413300
 N                  2.73984400    0.84708900    1.22564200
 H                  5.40866700    2.85486600    1.24623300
 H                  3.44463800    3.61995200    2.94856800
 C                  1.21170500    1.84666400    2.87425100
 C                 -1.34743900   -2.10793300    1.69981200
 C                  3.99444500    1.18772700    0.76502400
 C                  4.71011800    0.49704300   -0.20399400
 C                  2.06493900   -3.35981600   -1.50868500
 Mn                 1.54149000   -0.65324400    0.53797700
 C                  0.31276400    1.64746600   -1.45741400
 C                  1.37928400    2.47496400   -1.93987400
 C                  1.09840200    3.72173600   -2.45393600
 C                 -0.22676800    4.19832300   -2.46351800
 C                 -1.21418100    3.36849100   -1.96345100
 H                  2.39327500    2.09395200   -1.89222600
 H                  1.90645800    4.34512100   -2.82937600
 H                 -0.47838500    5.18124600   -2.84583800
 H                 -2.25227600    3.68711200   -1.93909100
 N                 -0.97878300    2.12200500   -1.49948500
 N                  0.52375500    0.41411200   -1.00652800
 H                 -2.29891000   -2.52426400    2.01084800
 H                  1.07265800    2.67096100    3.56607100
 H                  5.68594900    0.88492900   -0.47774100
 H                  2.19639900   -4.17714100   -2.21016200
 Cu                -2.43421800    0.96690700   -0.88323700
 I                 -4.54023300   -0.21635600   -0.27623600

50
TS-iso(4)   SCF Done:  E(RM06) =  -1504.061736
 C                 -2.74864900   -2.30066400    0.65528700
 C                 -3.90717200   -2.48567500    1.48257300
 C                 -4.40064900   -1.24101800    1.76173500
 C                 -3.54476600   -0.29416800    1.10487200
 N                 -2.54041400   -0.95623000    0.43157600
 H                 -4.28748800   -3.44651000    1.80633300
 H                 -5.26539300   -0.98033900    2.35918300
 C                 -2.89148700    2.01359700    0.50935700
 C                 -3.08736500    3.44693000    0.55158500
 C                 -2.09428400    4.00558500   -0.18691800
 C                 -1.27814400    2.92045100   -0.68837800
 N                 -1.77857500    1.70843200   -0.25109100
 H                 -3.89065100    3.94013000    1.08464300
 H                 -1.91058300    5.05380400   -0.38749700
 C                  0.64244600    2.05613500   -1.98281700
 C                  1.80445900    2.24201100   -2.80470700
 C                  2.30623800    0.99760600   -3.07333000
 C                  1.45051400    0.05055500   -2.41671700
 N                  0.43884400    0.71199000   -1.75372400
 H                  2.18107400    3.20289400   -3.13285300
 H                  3.17497200    0.73758100   -3.66544300
 C                  0.98623800   -3.69140800   -1.87217600
 C                 -0.01375900   -4.25029800   -1.14312200
 C                 -0.82692200   -3.16483000   -0.63793400
 N                 -0.31726400   -1.95229700   -1.06233800
 H                  1.78993900   -4.18503900   -2.40428400
 H                 -0.20358200   -5.29896300   -0.95070400
 C                 -1.95075000   -3.32930500    0.15507600
 C                 -3.70845600    1.09010900    1.14033400
 C                  0.79653100   -2.25753600   -1.82170300
 C                  1.61663700   -1.33395300   -2.44834500
 C                 -0.15941200    3.08448000   -1.48826200
 Mn                -1.04739500   -0.12207300   -0.65456000
 C                  3.07707100    0.67376900    1.71570800
 C                  4.18906600    0.96185700    0.91171600
 C                  5.33093700    0.19091800    1.09377400
 C                  5.32523800   -0.82608100    2.05384400
 C                  4.16058400   -1.02563200    2.79244400
 H                  4.13505500    1.75667400    0.17600200
 H                  6.21615100    0.37987300    0.49284200
 H                  6.19789300   -1.44813400    2.22444400
 H                  4.10847100   -1.80731000    3.54786400
 N                  3.04976300   -0.29337100    2.63535400
 N                 -0.04214600    1.03990400    2.77963800
 N                  0.93498100    1.18865200    2.21906500
 N                  1.92582500    1.47228400    1.52616400
 H                 -4.54849100    1.47500200    1.71056200
 H                 -2.23404800   -4.34552900    0.41215000
 H                  2.46001600   -1.71881700   -3.01378000
 H                  0.11958200    4.10034100   -1.75136100

50
TS-iso(6)   SCF Done:  E(RM06) =  -1504.086396
 C                  0.80922900   -3.07871000    0.89569000
 C                  1.53556500   -4.28129200    0.53872700
 C                  2.65451600   -3.88836600   -0.14147000
 C                  2.62595500   -2.44091700   -0.20926400
 N                  1.49610600   -1.99091900    0.42252500
 H                  1.22885300   -5.29139100    0.78229500
 H                  3.43218200   -4.51745400   -0.55755700
 C                  3.62333500   -0.21655600   -0.87125100
 C                  4.66564500    0.59140300   -1.47241900
 C                  4.30585800    1.90004600   -1.30748300
 C                  3.03932300    1.90828700   -0.60281600
 N                  2.65821600    0.61368400   -0.36256600
 H                  5.55630300    0.20449400   -1.95270900
 H                  4.84786000    2.78187500   -1.62737000
 C                  1.10823700    3.10377600    0.50389000
 C                  0.41465100    4.30801800    0.91570500
 C                 -0.69848800    3.91466800    1.60532900
 C                 -0.69935000    2.46516600    1.62231700
 N                  0.40294600    2.01434000    0.94402800
 H                  0.74227200    5.31946600    0.70744100
 H                 -1.44908500    4.54517400    2.06684100
 C                 -2.68540200   -0.56364400    2.98024700
 C                 -2.33091800   -1.87261200    2.80473000
 C                 -1.11255200   -1.88295400    2.02004700
 N                 -0.76039200   -0.58938200    1.73435000
 H                 -3.54017400   -0.17599500    3.52145800
 H                 -2.84221300   -2.75292000    3.17538900
 C                 -0.39117500   -3.02210200    1.62412400
 C                  3.59831000   -1.61979900   -0.80460300
 C                 -1.68892900    0.24246300    2.30361400
 C                 -1.65829300    1.64600100    2.24235700
 C                  2.31704800    3.04804600   -0.21078200
 Mn                 0.89129900    0.00827600    0.58811900
 C                 -2.72654400    0.31979300   -1.95862700
 C                 -3.72456300    1.15372300   -1.43669400
 C                 -5.02594900    0.66566100   -1.42276700
 C                 -5.28226500   -0.61578500   -1.92037400
 C                 -4.20968200   -1.35680100   -2.41274600
 H                 -3.46767300    2.13726700   -1.05933500
 H                 -5.83218200    1.27759100   -1.02803400
 H                 -6.28520700   -1.03004000   -1.92599200
 H                 -4.36084200   -2.35935500   -2.80786800
 N                 -2.94847000   -0.90554500   -2.43721000
 N                  0.37143700   -0.48439500   -2.83495800
 N                 -0.52872100    0.08603100   -2.43948500
 N                 -1.40681700    0.83235000   -1.97557600
 H                  4.43965800   -2.13329200   -1.26264800
 H                 -0.80696000   -3.97860900    1.93017900
 H                 -2.47085400    2.16265500    2.74687400
 H                  2.75407300    4.00543300   -0.48259200

61
1-TS3(2)   SCF Done:  E(RM06) =  -1718.895305
 C                  3.29304300    1.25359500    0.09016100
 C                  4.62821600    0.74980500    0.28182500
 C                  4.65179500   -0.50985800   -0.23712500
 C                  3.33005300   -0.77627900   -0.74440600
 N                  2.50723500    0.31212500   -0.53755300
 H                  5.43478800    1.30263400    0.74694600
 H                  5.48173800   -1.20387100   -0.28552500
 C                  1.69819000   -2.22218500   -1.89521800
 C                  1.33498800   -3.44317500   -2.56830000
 C                  0.03617100   -3.30601500   -2.95890400
 C                 -0.39333000   -2.00025400   -2.52704100
 N                  0.63188300   -1.34959100   -1.87197600
 H                  2.00082500   -4.28271700   -2.72538100
 H                 -0.58163600   -4.00992400   -3.50275100
 C                 -2.06686700   -0.18990500   -2.42168200
 C                 -3.35120600    0.37032500   -2.75815900
 C                 -3.36239400    1.64580600   -2.27909100
 C                 -2.08628600    1.86349800   -1.64699000
 N                 -1.30493000    0.73185000   -1.73478100
 H                 -4.12927900   -0.15194400   -3.30090600
 H                 -4.15131000    2.38450300   -2.34661600
 C                 -0.05842600    4.54702600    0.10331300
 C                  1.22019000    4.39415400    0.54209300
 C                  1.61269600    3.04625800    0.21813500
 N                  0.58088900    2.37959700   -0.40852000
 H                 -0.69245700    5.42269900    0.16285500
 H                  1.85627700    5.11814000    1.03557900
 C                  2.87229400    2.52257000    0.46381200
 C                  2.95388400   -1.96162100   -1.36080700
 C                 -0.45094000    3.29092400   -0.48410600
 C                 -1.69331600    3.05596500   -1.05452800
 C                 -1.65386800   -1.46939100   -2.77054700
 Mn                 0.50039800    0.41175000   -0.83737000
 C                  0.74887800   -0.92069500    1.64985400
 C                  0.74793800   -2.33172600    1.65755400
 C                  1.55975700   -2.99799900    2.56981300
 C                  2.33419900   -2.25227300    3.45905500
 C                  2.25937200   -0.86080200    3.37870000
 H                  0.11770300   -2.87497400    0.96295200
 H                  1.57591300   -4.08468100    2.59222700
 H                  2.97391100   -2.72914600    4.19525600
 H                  2.84284400   -0.23957000    4.05683100
 N                  1.50170200   -0.20045400    2.49802000
 N                 -0.11992500   -0.28846000    0.73339200
 H                  3.70679200   -2.73896000   -1.45008400
 H                  3.59301800    3.16373500    0.96179900
 H                 -2.40919200    3.87217800   -1.04723100
 H                 -2.36190100   -2.09279100   -3.30861700
 C                 -2.65549000   -0.24838700    1.75382900
 C                 -2.83097300   -1.38924000    0.96233900
 C                 -4.01114600   -2.12875400    1.05461100
 C                 -5.02173200   -1.73976700    1.93512600
 C                 -4.85095300   -0.60035700    2.72758600
 C                 -3.67762000    0.14309200    2.63945400
 H                 -2.04647400   -1.68112300    0.27618300
 H                 -4.13944400   -3.01145500    0.43363900
 H                 -5.93823400   -2.31977500    2.00522100
 H                 -5.63257700   -0.29132300    3.41640700
 H                 -3.53515000    1.02785300    3.25207800
 C                 -1.45102200    0.58833500    1.72013900
 N                 -1.00723500    1.61360700    2.15005000

61
1-TS3(4)   SCF Done:  E(RM06) =  -1718.923823
 C                  3.14387600   -1.62890800   -0.97745900
 C                  4.52914800   -1.35877100   -1.26321700
 C                  4.91731900   -0.35048500   -0.43193700
 C                  3.76323100    0.02028400    0.34591800
 N                  2.68927600   -0.76937100   -0.00269300
 H                  5.12220100   -1.89605500   -1.99233800
 H                  5.89178000    0.11348100   -0.34575800
 C                  2.59788500    1.46471400    1.97028000
 C                  2.56169100    2.57594300    2.88422600
 C                  1.28552700    2.66411300    3.35552400
 C                  0.53932300    1.59106700    2.75320100
 N                  1.34998400    0.88156700    1.89114300
 H                  3.41351600    3.19825100    3.12775600
 H                  0.87956500    3.36817900    4.07080600
 C                 -1.42692700    0.10790200    2.67602500
 C                 -2.70515900   -0.32953500    3.17575300
 C                 -2.96926400   -1.53212800    2.59181900
 C                 -1.86384500   -1.82548400    1.71624200
 N                 -0.93237800   -0.81443000    1.78211100
 H                 -3.30350300    0.21573700    3.89460100
 H                 -3.83230700   -2.17150800    2.72706000
 C                 -0.67105300   -4.36339500   -0.84089000
 C                  0.47975900   -4.25822600   -1.56067900
 C                  1.14923700   -3.06578200   -1.10998100
 N                  0.39768200   -2.44348100   -0.13792400
 H                 -1.43036900   -5.13330000   -0.89219600
 H                  0.86348200   -4.92685200   -2.32052000
 C                  2.41026800   -2.66868600   -1.53381200
 C                  3.72736300    1.05721300    1.27001400
 C                 -0.72401500   -3.22258000    0.03651200
 C                 -1.77023600   -2.95054900    0.90725800
 C                 -0.76638900    1.25747600    3.09127300
 Mn                 0.74233900   -0.59348600    0.62019500
 C                  0.31052100    1.58031300   -1.64594800
 C                  1.57658700    2.21665400   -1.47880800
 C                  1.89795600    3.32190000   -2.25170000
 C                  0.99990100    3.77411800   -3.22340100
 C                 -0.20303900    3.07655000   -3.34945500
 H                  2.27301000    1.84229300   -0.74275400
 H                  2.85828300    3.81425000   -2.11340600
 H                  1.22315700    4.62209200   -3.86324900
 H                 -0.93160100    3.37748200   -4.10333100
 N                 -0.55955900    2.04254900   -2.59045600
 N                 -0.08037600    0.55089600   -0.84114200
 H                  4.64672600    1.60791600    1.44152400
 H                  2.88913200   -3.26433500   -2.30399100
 H                 -2.58837400   -3.66256500    0.94319900
 H                 -1.27879300    1.90097800    3.79921500
 C                 -2.94667300    0.41523800   -1.23111900
 C                 -2.93747300    1.50254500   -0.35006600
 C                 -4.13977000    2.08262400    0.05448500
 C                 -5.35837700    1.58684700   -0.41393800
 C                 -5.37285600    0.50111800   -1.29381200
 C                 -4.17622700   -0.08328200   -1.70155400
 H                 -1.98825600    1.87971700    0.00658200
 H                 -4.12246500    2.92956700    0.73552100
 H                 -6.29214100    2.04505200   -0.09808200
 H                 -6.31634800    0.11023800   -1.66571000
 H                 -4.17740000   -0.92381700   -2.38864700
 C                 -1.74157100   -0.25221400   -1.71599200
 N                 -1.30149800   -1.11190100   -2.40814000

61
1-TS3(6)   SCF Done:  E(RM06) =  -1718.916219
 C                 -3.48739000    0.39728600   -0.37159500
 C                 -4.35557200    1.38095600   -0.96159200
 C                 -3.71442900    1.86931700   -2.06107400
 C                 -2.44850000    1.19039800   -2.14579900
 N                 -2.32655700    0.29171200   -1.10766800
 H                 -5.33056900    1.64963200   -0.57543500
 H                 -4.05612500    2.62094900   -2.76141200
 C                 -0.28176700    0.75313800   -3.23643700
 C                  0.68326900    0.97956900   -4.27934700
 C                  1.71985600    0.12186200   -4.05691600
 C                  1.39240400   -0.63699800   -2.87924300
 N                  0.16941200   -0.23308400   -2.38464500
 H                  0.56516100    1.69948000   -5.07941700
 H                  2.62497900   -0.00585200   -4.63707700
 C                  1.84375000   -2.43892600   -1.25965600
 C                  2.63182600   -3.54012100   -0.77283300
 C                  1.95291200   -4.08067400    0.27837500
 C                  0.75120700   -3.30794400    0.44527400
 N                  0.69934800   -2.30910400   -0.50183400
 H                  3.57768100   -3.85263200   -1.19674700
 H                  2.22970900   -4.92508500    0.89661400
 C                 -2.36319900   -3.07441700    2.59561400
 C                 -3.36285400   -2.16589200    2.42022700
 C                 -2.99328500   -1.34678000    1.29635800
 N                 -1.77058300   -1.74849200    0.80325300
 H                 -2.28758900   -3.85907200    3.33748000
 H                 -4.27859700   -2.05273500    2.98621100
 C                 -3.79011000   -0.34375500    0.76247900
 C                 -1.49570900    1.41899600   -3.12968500
 C                 -1.37291700   -2.81088900    1.58559700
 C                 -0.20693500   -3.54319500    1.42124300
 C                  2.18157600   -1.65007700   -2.35113700
 Mn                -0.67950300   -0.81575400   -0.62324400
 C                 -0.37453200    1.77726400    1.14289300
 C                 -0.32449700    3.06107600    0.52960700
 C                 -1.00429800    4.12109500    1.11030800
 C                 -1.69696000    3.91738700    2.30905100
 C                 -1.67354600    2.63332700    2.85249500
 H                  0.24526500    3.19279200   -0.38449700
 H                 -0.97808300    5.10426200    0.64527500
 H                 -2.22891300    4.72261300    2.80652700
 H                 -2.19070900    2.43021200    3.79096900
 N                 -1.06022500    1.58329800    2.29779600
 N                  0.28876600    0.73472300    0.53470700
 H                 -1.72310700    2.16737300   -3.88201400
 H                 -4.73674000   -0.14342000    1.25337800
 H                 -0.02735800   -4.35986700    2.11242400
 H                  3.12130400   -1.86296900   -2.85030200
 C                  2.94555300    0.88287100    1.40730300
 C                  3.10505900    1.57392100    0.19989500
 C                  4.29338800    2.25621200   -0.06335400
 C                  5.32794600    2.26138400    0.87443500
 C                  5.17323000    1.57382800    2.08187900
 C                  3.99277500    0.88469300    2.34805500
 H                  2.29088700    1.56528800   -0.51435100
 H                  4.40901300    2.78815700   -1.00421900
 H                  6.24975000    2.79907700    0.66772400
 H                  5.97286000    1.57485400    2.81795600
 H                  3.86386700    0.34675300    3.28211100
 C                  1.74450600    0.12188500    1.75002900
 N                  1.27388700   -0.69429900    2.47484900

61
1-TS3-1(4)   SCF Done:  E(RM06) =  -1718.839481
 C                 -1.84721800    1.27204200   -1.92529300
 C                 -2.49361000    2.55175700   -2.10028000
 C                 -1.58211000    3.50352300   -1.75355800
 C                 -0.37223500    2.80474800   -1.38862000
 N                 -0.55403900    1.44720900   -1.49483600
 H                 -3.51190900    2.68780500   -2.44307600
 H                 -1.69721700    4.58050600   -1.75983700
 C                  2.03798700    2.76615100   -0.86036500
 C                  3.31199700    3.43170700   -0.73794700
 C                  4.26565100    2.45839100   -0.71892000
 C                  3.57399800    1.19544100   -0.80023400
 N                  2.21253500    1.39924600   -0.87388000
 H                  3.44673500    4.50578900   -0.70381100
 H                  5.34111800    2.57111500   -0.65805700
 C                  3.53956100   -1.27567400   -0.79937200
 C                  4.19594600   -2.55716600   -0.71580300
 C                  3.21585300   -3.50380200   -0.73604000
 C                  1.96092600   -2.80354600   -0.86150200
 N                  2.17292100   -1.44197700   -0.87506200
 H                  5.26777400   -2.69953700   -0.65294200
 H                  3.32083800   -4.58117300   -0.70102300
 C                 -1.67545100   -3.44039000   -1.76557800
 C                 -2.56031500   -2.46344800   -2.11118300
 C                 -1.88026200   -1.20206500   -1.93057000
 N                 -0.59289200   -1.41321000   -1.49895300
 H                 -1.81953400   -4.51386800   -1.77515100
 H                 -3.58136600   -2.57087200   -2.45585700
 C                 -2.46218100    0.04337300   -2.14116900
 C                  0.82698200    3.42263700   -1.04974600
 C                 -0.44799900   -2.77548100   -1.39598600
 C                  0.73291000   -3.42642300   -1.05465100
 C                  4.19635800   -0.04902200   -0.78232800
 Mn                 0.73888700   -0.00161400   -0.84457700
 C                  0.88075900    0.00290400    2.02699300
 C                  2.32505200   -0.01749300    2.23388100
 C                  2.90298400   -0.01444500    3.47337900
 C                  2.11524900    0.00789200    4.65526600
 C                  0.75581200    0.02386600    4.48583200
 H                  2.93640300   -0.03596500    1.34607100
 H                  3.98807500   -0.03007100    3.54854200
 H                  2.55136100    0.01122500    5.64733600
 H                  0.04180600    0.03945900    5.30295800
 N                  0.20360700    0.02080000    3.25815800
 N                  0.21494400    0.00588000    0.91213600
 H                  0.83725000    4.50799600   -1.01092200
 H                 -3.49386600    0.05762500   -2.47926000
 H                  0.71343100   -4.51171000   -1.01709200
 H                  5.28084700   -0.06407800   -0.72485200
 C                 -3.41940400    0.00919100    1.67666900
 C                 -4.03126500   -1.21988000    1.33943100
 C                 -5.25041800   -1.22051700    0.67140800
 C                 -5.87025600   -0.01478200    0.32384200
 C                 -5.25678000    1.20283000    0.63995400
 C                 -4.03748200    1.22584300    1.30736100
 H                 -3.54630300   -2.15141100    1.61127900
 H                 -5.72205200   -2.16706100    0.42271900
 H                 -6.82620900   -0.02404600   -0.19228600
 H                 -5.73358300    2.14011500    0.36717200
 H                 -3.55720400    2.16661100    1.55457400
 C                 -2.23864100    0.02173700    2.45224000
 N                 -1.54035300    0.03384100    3.42176200 

61
1-TS3-1(6)   SCF Done:  E(RM06) =  -1718.875156
 C                  2.05193200    1.99771000   -1.25004900
 C                  2.73598900    2.20572800   -2.51120400
 C                  1.85046000    1.88506700   -3.49904700
 C                  0.61825100    1.49144600   -2.84460700
 N                  0.77731400    1.55638800   -1.48592500
 H                  3.75286500    2.56442300   -2.61725400
 H                  2.00027300    1.93181600   -4.57114200
 C                 -1.82849200    0.94698800   -2.91125900
 C                 -3.07741000    0.82022800   -3.63503500
 C                 -4.07183000    0.76066000   -2.70228900
 C                 -3.43440100    0.83724200   -1.40349300
 N                 -2.07488800    0.92647400   -1.56216700
 H                 -3.17374100    0.81211700   -4.71413700
 H                 -5.14004400    0.69065500   -2.86924600
 C                 -3.52840600    0.97817100    1.09960700
 C                 -4.26237900    1.03357700    2.34726700
 C                 -3.34046700    1.18045800    3.34271900
 C                 -2.03929000    1.22953500    2.70749700
 N                 -2.18315700    1.08162100    1.35106500
 H                 -5.34081200    0.98283600    2.43853900
 H                 -3.51782500    1.27752500    4.40711800
 C                  1.60155600    2.17519000    3.48601900
 C                  2.55992000    2.40361400    2.54138500
 C                  1.96515100    2.09391000    1.25609400
 N                  0.67282200    1.67767000    1.43581500
 H                  1.67353500    2.31536300    4.55803200
 H                  3.57015100    2.76607100    2.68991400
 C                  2.60137600    2.23154000    0.01640100
 C                 -0.57711300    1.16752800   -3.49922600
 C                  0.41470600    1.73501000    2.77960400
 C                 -0.83208800    1.48821800    3.36780200
 C                 -4.10268100    0.85532200   -0.17243600
 Mn                -0.57232900    0.68890700   -0.03268000
 C                 -0.94827100   -2.29405500    0.11168800
 C                 -2.40447400   -2.32649600    0.14791000
 C                 -3.10424100   -3.50059000    0.20629100
 C                 -2.44605100   -4.75852200    0.23661800
 C                 -1.07557000   -4.73621600    0.20788200
 H                 -2.91212700   -1.37319200    0.12925200
 H                 -4.19046400   -3.45956200    0.23179000
 H                 -2.98559900   -5.69693100    0.28252300
 H                 -0.44703100   -5.62056300    0.22994000
 N                 -0.40860500   -3.57102300    0.14816000
 N                 -0.19828800   -1.23118900    0.05171600
 H                 -0.54769800    1.16381600   -4.58582700
 H                  3.63051000    2.58010900    0.03864400
 H                 -0.88460800    1.58428300    4.44924800
 H                 -5.18697100    0.78757000   -0.20926100
 C                  3.22826300   -1.99844800    0.09238900
 C                  3.80901100   -1.57054700    1.30518200
 C                  5.00910800   -0.86897200    1.27748600
 C                  5.63362400   -0.58530700    0.05820000
 C                  5.04966400   -0.99678300   -1.14466100
 C                  3.84997700   -1.69949400   -1.13860700
 H                  3.31789600   -1.79694100    2.24559800
 H                  5.45978500   -0.54341500    2.21035700
 H                  6.57380400   -0.04109700    0.04515900
 H                  5.53193000   -0.77035500   -2.09098300
 H                  3.39082700   -2.02531200   -2.06583800
 C                  2.07354200   -2.82193100    0.11672200
 N                  1.39443000   -3.79859600    0.15097500
 
61
1-TS3-iso(4)   SCF Done:  E(RM06) =  -1718.901438
 C                 -0.52464700    2.69855600    1.55706000
 C                 -1.40081600    2.91279500    2.68125800
 C                 -1.25938000    1.83458400    3.50490400
 C                 -0.28443700    0.96619400    2.89541600
 N                  0.15106500    1.51038600    1.70939600
 H                 -2.03644800    3.77992500    2.80967200
 H                 -1.75182100    1.64021900    4.44960400
 C                  1.20691400   -1.00071300    2.93853200
 C                  1.79752600   -2.12548500    3.61833600
 C                  2.83447100   -2.55813200    2.84748700
 C                  2.87237500   -1.71213500    1.68105800
 N                  1.86460300   -0.77458300    1.74812000
 H                  1.46379300   -2.50978600    4.57407800
 H                  3.52207200   -3.37236900    3.03871400
 C                  3.81929600   -1.04666800   -0.50035700
 C                  4.74567600   -1.21413300   -1.59091700
 C                  4.42861000   -0.27636100   -2.52869800
 C                  3.31979800    0.48128300   -2.00902800
 N                  2.95310700   -0.01041500   -0.77535900
 H                  5.53234600   -1.95755000   -1.62121300
 H                  4.90596000   -0.09180300   -3.48295800
 C                  1.32846600    3.64728300   -2.67054700
 C                  0.46587900    4.21743400   -1.78337600
 C                  0.38828600    3.33416200   -0.64657700
 N                  1.20839100    2.24600700   -0.84103900
 H                  1.64149800    4.01796400   -3.63860600
 H                 -0.07861300    5.14864300   -1.87635100
 C                 -0.41099800    3.55449000    0.46785700
 C                  0.18288000   -0.21769400    3.45594900
 C                  1.79689100    2.42210700   -2.07321500
 C                  2.75619000    1.58778100   -2.63371900
 C                  3.78904500   -1.83719600    0.64361000
 Mn                 1.33594200    0.58514300    0.32434400
 C                 -0.51002700   -1.72199600   -0.90205100
 C                  0.52218200   -2.71853900   -0.95965400
 C                  0.19542000   -4.02306900   -1.26109600
 C                 -1.14020700   -4.37848200   -1.52578100
 C                 -2.07741500   -3.35902200   -1.47418400
 H                  1.54622000   -2.42997200   -0.76659700
 H                  0.98226200   -4.77349000   -1.30092700
 H                 -1.42943200   -5.39558600   -1.76906300
 H                 -3.12921900   -3.55939500   -1.67930700
 N                 -1.78770000   -2.08479200   -1.18009500
 N                 -0.17005100   -0.45426400   -0.56313800
 H                 -0.24456800   -0.52213000    4.40617000
 H                 -1.00936000    4.46011600    0.48024900
 H                  3.14132700    1.85753800   -3.61205600
 H                  4.53225800   -2.62409700    0.72636200
 C                 -4.07386100   -0.12306400   -0.65039400
 C                 -4.75181900    0.28668500    0.51966000
 C                 -6.12728500    0.10534600    0.62096300
 C                 -6.84448200   -0.47949500   -0.42824200
 C                 -6.17546700   -0.88652900   -1.58805900
 C                 -4.80030900   -0.71598500   -1.70602800
 H                 -4.18939700    0.74153100    1.32922400
 H                 -6.64344000    0.42078500    1.52367000
 H                 -7.91852800   -0.61873900   -0.34224500
 H                 -6.72999900   -1.34228900   -2.40389300
 H                 -4.27271700   -1.03504900   -2.59842600
 C                 -2.67662000    0.09093200   -0.75594800
 N                 -1.58877600    0.57728300   -0.78645900

61
1-TS3-iso(6)   SCF Done:  E(RM06) =  -1718.910625
 C                 -1.24312900    0.47232100    2.51808400
 C                 -1.78817000   -0.37206700    3.56364300
 C                 -0.91175200   -1.40487700    3.73793500
 C                  0.17572000   -1.19850100    2.80080400
 N                 -0.06627900   -0.06619800    2.07004900
 H                 -2.70922400   -0.18316200    4.10221500
 H                 -0.97852600   -2.22207100    4.44631700
 C                  2.45092800   -1.77406500    1.88872000
 C                  3.66776500   -2.56258700    1.90185600
 C                  4.52680400   -1.98345000    1.01155100
 C                  3.84068000   -0.83645100    0.44814500
 N                  2.58515600   -0.75028400    0.98857200
 H                  3.84250400   -3.43072000    2.52632100
 H                  5.53882000   -2.28642900    0.77009600
 C                  3.79703400    1.24133500   -0.97465500
 C                  4.43252000    2.18906000   -1.87097800
 C                  3.54684200    3.21066800   -2.06066500
 C                  2.36485500    2.89459200   -1.28073100
 N                  2.54681600    1.69355000   -0.64983200
 H                  5.42955500    2.08747200   -2.28288100
 H                  3.68024300    4.10480300   -2.65791200
 C                 -0.98695800    4.42428600   -0.14529900
 C                 -1.83473200    3.85873000    0.76550000
 C                 -1.26525200    2.57608600    1.13240000
 N                 -0.10184200    2.38384000    0.43668600
 H                 -1.07788200    5.38983300   -0.62858400
 H                 -2.74875100    4.27624200    1.17143900
 C                 -1.80047200    1.68028400    2.07168500
 C                  1.32662100   -1.99460300    2.69857100
 C                  0.10796300    3.49376900   -0.33759200
 C                  1.23203200    3.71176400   -1.14909600
 C                  4.38386900    0.06677600   -0.47929900
 Mn                 1.00885300    0.55925000    0.32668800
 C                  0.11389300   -1.96248100   -1.62587000
 C                  1.36716900   -2.58354400   -1.90658500
 C                  1.41928600   -3.96503100   -2.02684100
 C                  0.23141300   -4.69674400   -1.97159900
 C                 -0.96511500   -3.99128000   -1.78994800
 H                  2.25555600   -1.96866500   -1.98866900
 H                  2.37043900   -4.45893100   -2.20642100
 H                  0.21871300   -5.77416100   -2.10054000
 H                 -1.91361300   -4.52729400   -1.79945900
 N                 -1.04534800   -2.67683500   -1.60017600
 N                  0.19069600   -0.63890000   -1.32799000
 H                  1.37371500   -2.85602300    3.36011800
 H                 -2.73643900    1.97664500    2.53856400
 H                  1.24560600    4.64366900   -1.70870200
 H                  5.39419600   -0.14512700   -0.82037700
 C                 -3.90891800   -0.13641300   -1.13131600
 C                 -4.69922400    1.00394900   -0.89365500
 C                 -6.02212700    0.84140400   -0.49348300
 C                 -6.55544500   -0.44085000   -0.32984000
 C                 -5.76617200   -1.57100600   -0.56395300
 C                 -4.44210900   -1.42876400   -0.96721000
 H                 -4.27194300    1.99269700   -1.02299800
 H                 -6.63857100    1.71617000   -0.30890100
 H                 -7.58900800   -0.55925100   -0.01666700
 H                 -6.18296400   -2.56477000   -0.42934700
 H                 -3.80440600   -2.28725900   -1.14603900
 C                 -2.55592200    0.00645300   -1.55394500
 N                 -1.44616000    0.12375400   -1.90056400

63
1-TS3A(2)   SCF Done:  E(RM06) =  -1927.8047011
 C                 -1.45944400    1.87860800   -1.70809300
 C                 -2.28116400    3.05313700   -1.57641100
 C                 -1.50431300    4.01281100   -1.00090800
 C                 -0.20991500    3.42239600   -0.77427200
 N                 -0.19547700    2.11224900   -1.20941000
 H                 -3.31416100    3.11809500   -1.89300400
 H                 -1.76800700    5.03285500   -0.75110300
 C                  2.12628900    3.54098000   -0.00151900
 C                  3.23865100    4.25094100    0.57433900
 C                  4.28940300    3.38274900    0.60170000
 C                  3.82176300    2.14359300    0.03631800
 N                  2.49243700    2.25067900   -0.32278800
 H                  3.20906400    5.28309700    0.90048900
 H                  5.29875500    3.55766000    0.95288500
 C                  4.20917800   -0.15168000   -0.77543300
 C                  5.07849500   -1.26427700   -1.06161400
 C                  4.32550400   -2.19560800   -1.71097900
 C                  2.99509800   -1.65427600   -1.81564400
 N                  2.93360100   -0.40540200   -1.23521100
 H                  6.13010400   -1.30672000   -0.80676100
 H                  4.63063900   -3.16075400   -2.09524700
 C                 -0.43304000   -2.44938200   -3.22878500
 C                 -1.50922000   -1.61749600   -3.17590200
 C                 -1.07681900   -0.42291400   -2.49674500
 N                  0.25014000   -0.52697700   -2.12961200
 H                 -0.36536100   -3.43595400   -3.66959400
 H                 -2.50849100   -1.77740000   -3.55984600
 C                 -1.88277900    0.68802000   -2.28447600
 C                  0.86546800    4.08743500   -0.20320200
 C                  0.65540700   -1.76900900   -2.57443500
 C                  1.92960300   -2.29848700   -2.42931900
 C                  4.61703000    1.02155500   -0.15509600
 Mn                 1.26795400    0.73588200   -0.92675600
 C                 -0.03379100    0.84508500    1.57614300
 C                  0.59714800    1.69815000    2.50903400
 C                 -0.17542400    2.42562700    3.40420900
 C                 -1.56530500    2.29405800    3.37489600
 C                 -2.11721700    1.42634800    2.44062200
 H                  1.67781400    1.77088500    2.51112800
 H                  0.30567200    3.08313800    4.12331300
 H                 -2.20697500    2.84108400    4.05724200
 H                 -3.19079900    1.27426000    2.37470300
 N                 -1.38604100    0.72077700    1.55892000
 N                  0.78781700    0.11074800    0.72106900
 H                  0.71340600    5.11974300    0.09672600
 H                 -2.91254700    0.63160100   -2.62032100
 H                  2.10971400   -3.28730800   -2.83967100
 H                  5.65287800    1.08453600    0.16484000
 C                  1.52961500   -2.49648700    1.46586200
 C                  2.64957500   -1.83403000    1.98296400
 C                  3.69720100   -2.57100500    2.53490400
 C                  3.63854800   -3.96524700    2.56931500
 C                  2.52251000   -4.62976400    2.05116200
 C                  1.46883400   -3.90403700    1.50483500
 H                  2.68987600   -0.75327700    1.94579300
 H                  4.56216200   -2.05178500    2.93800000
 H                  4.45826200   -4.53420300    2.99965200
 H                  2.47056100   -5.71458800    2.07694400
 H                  0.59368800   -4.40946200    1.10896800
 C                  0.36061100   -1.80826600    0.93243500
 N                 -0.77590300   -1.97045300    0.60397600
 Cu                -2.38791100   -0.84293100    0.49806200
 I                 -4.93654200   -0.81502000    0.21294200

63
1-TS3A(4)   SCF Done:  E(RM06) =  -1927.833419
 C                 -1.43431600    1.86151400   -1.74693400
 C                 -2.28250500    3.01579800   -1.61487600
 C                 -1.53080100    3.99716500   -1.04128700
 C                 -0.22329800    3.44356800   -0.80635700
 N                 -0.18053300    2.13675300   -1.24498800
 H                 -3.31743400    3.05235900   -1.92868100
 H                 -1.82275700    5.00866100   -0.78935900
 C                  2.08967400    3.59872200    0.02541700
 C                  3.17437300    4.31935800    0.63510100
 C                  4.23719600    3.46663300    0.69515700
 C                  3.81236100    2.22218900    0.11265500
 N                  2.49315400    2.31557300   -0.28269900
 H                  3.11817100    5.34903000    0.96458900
 H                  5.23145700    3.65617000    1.07943500
 C                  4.26829900   -0.04889500   -0.72818600
 C                  5.16470600   -1.13523300   -1.02094500
 C                  4.45217100   -2.06264500   -1.72144600
 C                  3.11377000   -1.55319800   -1.85328800
 N                  3.01511000   -0.32394700   -1.23589100
 H                  6.20813900   -1.16416000   -0.73382500
 H                  4.78983900   -3.00988500   -2.12207800
 C                 -0.27258500   -2.41032800   -3.33427200
 C                 -1.37517900   -1.61341400   -3.26338200
 C                 -0.98585000   -0.42064200   -2.55896800
 N                  0.34160800   -0.50080600   -2.19298300
 H                 -0.17493600   -3.38475800   -3.79542100
 H                 -2.36909800   -1.79729800   -3.64981000
 C                 -1.82393100    0.66276800   -2.33009200
 C                  0.82820600    4.12724600   -0.21304100
 C                  0.79353500   -1.71673400   -2.66059300
 C                  2.08125100   -2.21035600   -2.50842000
 C                  4.63402600    1.11775100   -0.07048900
 Mn                 1.32561400    0.79243200   -0.97667500
 C                 -0.07216100    0.75749300    1.75345300
 C                  0.56252800    1.60469500    2.70887400
 C                 -0.20293400    2.36142700    3.57674200
 C                 -1.60121000    2.26813300    3.53303000
 C                 -2.15711000    1.40532300    2.60200700
 H                  1.64557600    1.63923900    2.74003500
 H                  0.28544000    3.00908700    4.30100900
 H                 -2.23602700    2.83798900    4.20284500
 H                 -3.23377500    1.27729100    2.52672200
 N                 -1.43819300    0.67949500    1.72210100
 N                  0.71256400    0.05787000    0.88345200
 H                  0.65179700    5.15482600    0.08712900
 H                 -2.85230900    0.57894600   -2.66248700
 H                  2.29904800   -3.18210100   -2.93898600
 H                  5.65782200    1.19369500    0.28144100
 C                  1.43675000   -2.65183400    1.50270700
 C                  2.55051100   -2.00462000    2.05202700
 C                  3.62137500   -2.75664300    2.53432900
 C                  3.59130600   -4.15102000    2.46801600
 C                  2.48095300   -4.80012700    1.91921600
 C                  1.40455400   -4.05938600    1.44050900
 H                  2.56047400   -0.92285300    2.09043700
 H                  4.48115400   -2.25017300    2.96409000
 H                  4.42873300   -4.73221700    2.84474400
 H                  2.45147000   -5.88494800    1.86771800
 H                  0.53407100   -4.55319000    1.02024800
 C                  0.25854400   -1.94863400    1.02189400
 N                 -0.86927600   -2.03710300    0.65687100
 Cu                -2.44403600   -0.81297800    0.61021600
 I                 -4.95634900   -0.80229200    0.06751800

63
1-TS3A(6)   SCF Done:  E(RM06) =  -1927.829639
 C                  1.46183500    1.80772200    1.74231400
 C                  2.34674100    2.93080700    1.58639800
 C                  1.62679600    3.92384600    0.99280400
 C                  0.30216200    3.40867400    0.76904700
 N                  0.21599700    2.11330400    1.23712100
 H                  3.38387700    2.93825700    1.89457400
 H                  1.95205900    4.91882700    0.71711900
 C                 -1.99791100    3.61501100   -0.08562800
 C                 -3.05355100    4.35158900   -0.72361000
 C                 -4.14233700    3.53030500   -0.77209600
 C                 -3.76232700    2.29012600   -0.15354300
 N                 -2.44285300    2.35153800    0.25049200
 H                 -2.96276800    5.36985300   -1.07970300
 H                 -5.12633700    3.74046600   -1.17166700
 C                 -4.29677400    0.06078200    0.74761700
 C                 -5.22618800   -0.99312800    1.05500300
 C                 -4.54652600   -1.92563100    1.78070600
 C                 -3.19485700   -1.45327300    1.91263700
 N                 -3.05609900   -0.23779700    1.27396400
 H                 -6.26690300   -0.99954200    0.75695500
 H                 -4.91384200   -2.85564700    2.19535100
 C                  0.17012100   -2.40625800    3.37868700
 C                  1.29913000   -1.64748800    3.29101400
 C                  0.94606300   -0.45056500    2.57720600
 N                 -0.38568500   -0.49184600    2.21590400
 H                  0.04363100   -3.37149600    3.85195500
 H                  2.28885100   -1.86098500    3.67296900
 C                  1.81601900    0.60506900    2.33913100
 C                 -0.72331500    4.11096000    0.15321100
 C                 -0.87626600   -1.68592000    2.70517000
 C                 -2.18271900   -2.13471600    2.57387400
 C                 -4.62099300    1.21881600    0.05507800
 Mn                -1.34302600    0.83144000    1.02763100
 C                  0.07353800    0.72703000   -1.79329900
 C                 -0.53905400    1.54738000   -2.78704000
 C                  0.24451500    2.30867800   -3.63388000
 C                  1.64187300    2.25040200   -3.52816600
 C                  2.17766600    1.41163300   -2.56382400
 H                 -1.62076300    1.55891600   -2.86129000
 H                 -0.22696100    2.93612000   -4.38666900
 H                  2.29125000    2.82816900   -4.17703400
 H                  3.25307600    1.30994500   -2.44258000
 N                  1.43922600    0.67701700   -1.70754600
 N                 -0.72986100    0.02194500   -0.94820500
 H                 -0.51263300    5.12502600   -0.16981500
 H                  2.84219100    0.49291800    2.66972100
 H                 -2.43064400   -3.09190200    3.02038700
 H                 -5.63879000    1.31627300   -0.30855300
 C                 -1.42299700   -2.70252600   -1.54514500
 C                 -2.55518600   -2.06079900   -2.06221800
 C                 -3.62508000   -2.81760600   -2.53919100
 C                 -3.57500400   -4.21248000   -2.50208700
 C                 -2.44581000   -4.85661500   -1.98681500
 C                 -1.37140600   -4.11050600   -1.51180000
 H                 -2.57908200   -0.97863600   -2.07832600
 H                 -4.49958200   -2.31448700   -2.94252500
 H                 -4.41123700   -4.79772100   -2.87528400
 H                 -2.40038400   -5.94176200   -1.95809700
 H                 -0.48728600   -4.60037800   -1.11609000
 C                 -0.24783700   -1.99308300   -1.06350700
 N                  0.87803600   -2.08411100   -0.69273000
 Cu                 2.42619100   -0.83169300   -0.60307500
 I                  4.93594600   -0.80620500   -0.02385400

63
1-TS3A-iso(2)   SCF Done:  E(RM06) =  -1927.7592364
 C                 -2.56879400    1.08567500    2.98078200
 C                 -3.37747100    2.20280100    3.39686200
 C                 -4.21012300    2.49598400    2.35911500
 C                 -3.91289100    1.55521700    1.30929200
 N                 -2.90342500    0.69942500    1.70035600
 H                 -3.31075900    2.68460200    4.36433600
 H                 -4.96869900    3.26665500    2.30053700
 C                 -4.34828600    0.56543700   -0.90619300
 C                 -5.09630100    0.47878600   -2.13283700
 C                 -4.57883600   -0.56776200   -2.83759100
 C                 -3.51310900   -1.12076600   -2.04337900
 N                 -3.37729700   -0.41573600   -0.86361000
 H                 -5.91822600    1.13088300   -2.40152300
 H                 -4.88941600   -0.94831200   -3.80276100
 C                 -1.74249700   -2.78996500   -1.64608100
 C                 -0.97114700   -3.94353800   -2.03526300
 C                 -0.10419900   -4.20080300   -1.01564000
 C                 -0.35017200   -3.20853700    0.00014800
 N                 -1.35215100   -2.34907700   -0.39925000
 H                 -1.09240500   -4.48089500   -2.96756500
 H                  0.63254200   -4.99038600   -0.93896400
 C                  0.71259900   -2.24290100    3.51484500
 C                  0.16537800   -1.22925300    4.24119900
 C                 -0.83355300   -0.61073000    3.40532100
 N                 -0.90567500   -1.24992800    2.18830700
 H                  1.49959100   -2.92978400    3.79865800
 H                  0.40838600   -0.91450100    5.24831500
 C                 -1.60512500    0.48139900    3.77697700
 C                 -4.58141000    1.50205200    0.09329500
 C                  0.04193700   -2.24905400    2.23876900
 C                  0.31255400   -3.15266000    1.21972400
 C                 -2.74494900   -2.21652400   -2.41685900
 Mn                -1.92373600   -0.64527100    0.54328400
 C                 -0.34804900    0.81821400   -1.41706900
 C                 -1.22002700    1.67297700   -2.10902100
 C                 -0.93358500    2.02960700   -3.42185000
 C                  0.22946000    1.54130100   -4.02321700
 C                  1.06828000    0.72658700   -3.27361300
 H                 -2.10916700    2.03354300   -1.60679300
 H                 -1.60774400    2.68153300   -3.97044300
 H                  0.48971000    1.79231800   -5.04602400
 H                  1.99377500    0.33736100   -3.68562700
 N                  0.79624400    0.37861400   -2.00013800
 N                 -0.52312400    0.42877700   -0.07845500
 H                 -5.37106600    2.22825400   -0.07561800
 H                 -1.44618300    0.89358400    4.76874400
 H                  1.09480200   -3.88357700    1.39641000
 H                 -2.95744200   -2.67116900   -3.37972800
 C                  1.76381700    3.30535600    0.31572900
 C                  1.43893700    4.59459700   -0.19161800
 C                  2.45012400    5.49741800   -0.48830100
 C                  3.79453200    5.15701700   -0.28624800
 C                  4.12335100    3.89128900    0.21767000
 C                  3.13236500    2.96764700    0.51892500
 H                  0.39707800    4.85984200   -0.34195300
 H                  2.19140400    6.47836100   -0.87805500
 H                  4.57868200    5.87157800   -0.51899900
 H                  5.16415600    3.62100200    0.37322600
 H                  3.38891200    1.98432400    0.90005600
 C                  0.75852300    2.39325900    0.64135900
 N                 -0.08507000    1.56838400    0.90729600
 Cu                 2.09849800   -0.61503400   -0.88710300
 I                  4.14744400   -1.56757400    0.16065600

63
1-TS3A-iso(4)   SCF Done:  E(RM06) =  -1927.792146
 C                  2.62948900    1.20717000   -2.94910800
 C                  3.43414400    2.33553500   -3.34356600
 C                  4.26208200    2.61653500   -2.29848000
 C                  3.96738200    1.65751200   -1.26452500
 N                  2.96049000    0.80735000   -1.67171700
 H                  3.36832300    2.83275300   -4.30323700
 H                  5.01839000    3.38829900   -2.22695100
 C                  4.42979800    0.59139200    0.91054900
 C                  5.18743900    0.47880200    2.12987300
 C                  4.68826300   -0.59349100    2.80855100
 C                  3.62113600   -1.13429600    2.00823000
 N                  3.47153700   -0.40131500    0.84842200
 H                  6.00226200    1.13431100    2.41137000
 H                  5.01100900   -0.99816500    3.75977500
 C                  1.83951600   -2.78485500    1.59162800
 C                  1.05764600   -3.93694300    1.96610800
 C                  0.17777200   -4.16191700    0.95087800
 C                  0.42852600   -3.15373100   -0.04901200
 N                  1.44454400   -2.31670500    0.35730200
 H                  1.18165300   -4.49389500    2.88640100
 H                 -0.57182200   -4.93835900    0.86580100
 C                 -0.64724100   -2.12205000   -3.54199700
 C                 -0.09396900   -1.09889800   -4.25047700
 C                  0.90278100   -0.49369700   -3.40255100
 N                  0.96471100   -1.15101700   -2.19331400
 H                 -1.43345000   -2.80355500   -3.84045100
 H                 -0.33249400   -0.76828000   -5.25355900
 C                  1.67513800    0.60393600   -3.75736500
 C                  4.64446000    1.56677100   -0.05662700
 C                  0.01630300   -2.14877800   -2.26305200
 C                 -0.24836300   -3.07034100   -1.26001800
 C                  2.85454000   -2.23696800    2.36376800
 Mn                 2.00180200   -0.58064700   -0.56208000
 C                  0.32222300    0.75968700    1.53679900
 C                  1.23808900    1.38022200    2.40858200
 C                  0.85894100    1.69456800    3.70707500
 C                 -0.44859800    1.42471900    4.12136900
 C                 -1.31870000    0.84221600    3.20956300
 H                  2.23054800    1.60756600    2.04246800
 H                  1.56839300    2.16275000    4.38402600
 H                 -0.79151800    1.66310200    5.12254500
 H                 -2.34661500    0.62056300    3.47930400
 N                 -0.95129800    0.50404300    1.95734000
 N                  0.62475100    0.44001200    0.22208200
 H                  5.42995500    2.29219700    0.13299400
 H                  1.52174800    1.02410200   -4.74662600
 H                 -1.03501400   -3.79480400   -1.44255600
 H                  3.07240100   -2.71246700    3.31522400
 C                 -1.91200900    3.19750700   -0.26895400
 C                 -1.56041700    4.50516400    0.15950500
 C                 -2.55557100    5.43040100    0.44514700
 C                 -3.90706200    5.08706000    0.31225600
 C                 -4.26104200    3.80039100   -0.11369900
 C                 -3.28466100    2.85715800   -0.40602200
 H                 -0.51221500    4.76909900    0.25925000
 H                 -2.27813000    6.42839900    0.77352700
 H                 -4.67879900    5.81761700    0.53696300
 H                 -5.30811200    3.53075800   -0.21982400
 H                 -3.55872100    1.86027800   -0.73684800
 C                 -0.91349700    2.26371400   -0.57742500
 N                 -0.05405600    1.47409700   -0.86703400
 Cu                -2.22089100   -0.48650100    0.81214400
 I                 -4.13073500   -1.69207200   -0.23081800

63
1-TS3A-iso(6)   SCF Done:  E(RM06) =  -1927.795883
 C                 -2.34748900    1.63368300    2.90157500
 C                 -2.98792900    2.87640300    3.24501800
 C                 -3.85009900    3.17392800    2.23209400
 C                 -3.75205600    2.10682900    1.27028200
 N                 -2.82490300    1.17910300    1.69270700
 H                 -2.79301500    3.43733700    4.15025300
 H                 -4.51149000    4.02598400    2.13898400
 C                 -4.52685800    0.93030500   -0.75415900
 C                 -5.42274400    0.78423600   -1.87096800
 C                 -5.15301400   -0.42451300   -2.44292700
 C                 -4.08107100   -1.01812700   -1.68874000
 N                 -3.70875900   -0.17673800   -0.66193900
 H                 -6.17052600    1.51266300   -2.15811400
 H                 -5.63109500   -0.88589400   -3.29786500
 C                 -2.45169100   -2.81803500   -1.26441600
 C                 -1.83122200   -4.07588400   -1.59026900
 C                 -0.83595800   -4.27723700   -0.68074400
 C                 -0.85348700   -3.15168200    0.21662200
 N                 -1.84302800   -2.26782800   -0.15737500
 H                 -2.12854400   -4.71216600   -2.41418000
 H                 -0.15204000   -5.11257600   -0.60236900
 C                  0.67471300   -1.92914400    3.46693800
 C                  0.26992000   -0.81859300    4.14394800
 C                 -0.75127700   -0.18834100    3.34744500
 N                 -0.97617300   -0.92380900    2.20561000
 H                  1.43243600   -2.65051900    3.74318100
 H                  0.62768100   -0.44119000    5.09341700
 C                 -1.38846600    0.99908900    3.67956400
 C                 -4.52688800    2.00872200    0.12200700
 C                 -0.11050400   -1.99419300    2.26172200
 C                 -0.02718800   -3.01558900    1.32458400
 C                 -3.49835600   -2.24604300   -1.97552800
 Mn                -2.12392200   -0.39841800    0.61142800
 C                 -0.19862000    0.63332800   -1.77476500
 C                 -1.05888600    1.06163500   -2.82171900
 C                 -0.60526600    1.10883100   -4.12771500
 C                  0.72864100    0.77440400   -4.40547800
 C                  1.53372800    0.38328600   -3.34768200
 H                 -2.06982600    1.35400400   -2.56318300
 H                 -1.27095700    1.42887200   -4.92550000
 H                  1.13253600    0.81740400   -5.41119700
 H                  2.57254900    0.11150300   -3.51119400
 N                  1.09696000    0.29012800   -2.07273300
 N                 -0.65521700    0.56115200   -0.49528900
 H                 -5.22585200    2.81444100   -0.07870800
 H                 -1.10621500    1.47459500    4.61313900
 H                  0.71869100   -3.78506000    1.49072200
 H                 -3.88534700   -2.79750100   -2.82621300
 C                  2.23899200    3.06481800   -0.02437300
 C                  1.96631000    4.39309600   -0.44551900
 C                  3.01421800    5.25912100   -0.73014200
 C                  4.34327400    4.83543600   -0.60530500
 C                  4.61947500    3.52722200   -0.18803000
 C                  3.58871500    2.64320700    0.10397500
 H                  0.93563400    4.72023600   -0.54137800
 H                  2.79508100    6.27354400   -1.05262900
 H                  5.15676800    5.51939600   -0.82975700
 H                  5.64868200    3.19368400   -0.08726800
 H                  3.80424900    1.63065300    0.43091500
 C                  1.18114600    2.19610700    0.28802900
 N                  0.25906600    1.49252300    0.59355700
 Cu                 2.25651000   -0.65093600   -0.78175700
 I                  4.05554500   -1.90172400    0.39812300

27
TS3'   SCF Done:  E(RM06) =  -719.906733
 C                 -1.83586900    0.03042500   -0.14697500
 C                 -1.39486400   -1.28101800   -0.39970500
 C                 -2.31024400   -2.31709300   -0.26385600
 C                 -3.62625600   -2.02392700    0.10549300
 C                 -3.95880500   -0.68790300    0.32454700
 H                 -0.36667000   -1.45989500   -0.69418300
 H                 -2.00205500   -3.34239400   -0.45013200
 H                 -4.37233700   -2.80406200    0.21785400
 H                 -4.97309800   -0.41167700    0.60917300
 N                 -3.09425900    0.32747400    0.21194500
 N                 -0.72126600    3.30454200   -0.03825100
 N                 -1.25199000    2.25866500   -0.15753200
 N                 -0.88537100    1.05151000   -0.26385700
 C                  2.34537300   -0.23663300    1.28275800
 C                  2.99033900   -1.47076300    1.27437000
 C                  3.41149500   -2.03834000    0.06844600
 C                  3.18671400   -1.36351500   -1.13582400
 C                  2.54488600   -0.12799500   -1.13943900
 C                  2.11578300    0.45053600    0.07316900
 H                  2.01340300    0.20638200    2.21651900
 H                  3.16405200   -1.99174900    2.21188600
 H                  3.91384600   -3.00175000    0.06652900
 H                  3.51491500   -1.80080300   -2.07478200
 H                  2.36730600    0.39959700   -2.07144100
 C                  1.49950300    1.73764500    0.08313900
 C                  1.18257700    2.93775800    0.12231500
 H                  1.50704800    3.95596000    0.21181200

63
1-IN4A(2)   SCF Done:  E(RM06) =

63
1-IN4A(4)   SCF Done:  E(RM06) =  -1927.83398
 C                  0.62928200   -1.10198500   -2.69122900
 C                 -0.51989700   -1.32696600   -3.53229900
 C                 -1.21680300   -0.15917900   -3.56454900
 C                 -0.50957800    0.77355700   -2.72126800
 N                  0.62972400    0.18930600   -2.21704300
 H                 -0.74845700   -2.26521000   -4.02016700
 H                 -2.13864900    0.06163900   -4.08735500
 C                 -0.34016000    2.92582800   -1.53488500
 C                 -0.85106700    4.22870400   -1.19045900
 C                  0.00579600    4.76189900   -0.27504700
 C                  1.05446300    3.79486700   -0.07458000
 N                  0.82710900    2.67817100   -0.84831100
 H                 -1.74874400    4.66592800   -1.60938600
 H                 -0.04009200    5.72857500    0.21042200
 C                  3.25057800    3.12837800    0.80832700
 C                  4.48248700    3.42661800    1.48677300
 C                  5.32563900    2.37835100    1.26521900
 C                  4.60617800    1.41885500    0.47189300
 N                  3.33619700    1.89102100    0.19567600
 H                  4.67328900    4.33881400    2.03776400
 H                  6.34549500    2.25078800    1.60551900
 C                  4.86262500   -2.09888400   -0.92411700
 C                  3.86394200   -2.73668300   -1.59512000
 C                  2.77273000   -1.80534300   -1.71237700
 N                  3.09795300   -0.61641500   -1.08823200
 H                  5.84380300   -2.47283400   -0.66055600
 H                  3.85688800   -3.73985700   -2.00144400
 C                  1.61180300   -2.04656700   -2.43112100
 C                 -0.95614800    2.05149800   -2.41987300
 C                  4.37891600   -0.78174100   -0.60215600
 C                  5.09610300    0.17463100    0.10082700
 C                  2.17229900    3.99671600    0.72212300
 Mn                 1.84863300    0.91236900   -0.73696300
 C                  1.24570800   -0.48722500    1.74457900
 C                  2.40662100   -0.37114700    2.55716300
 C                  2.49959600   -1.10071700    3.73061100
 C                  1.45152200   -1.94783400    4.11197300
 C                  0.34116000   -2.01846400    3.27785600
 H                  3.20200300    0.29492000    2.25402300
 H                  3.38723700   -1.01011800    4.35211800
 H                  1.49334600   -2.53836600    5.02084700
 H                 -0.49783100   -2.66779600    3.51291900
 N                  0.23038200   -1.32304500    2.13743900
 N                  0.99170700    0.17825700    0.59526200
 H                 -1.87724800    2.38212100   -2.88928400
 H                  1.48320800   -3.03512700   -2.85852900
 H                  6.10624900   -0.07868500    0.40592900
 H                  2.23942400    4.93292700    1.26699800
 C                 -4.75698900    1.59951800    0.61392200
 C                 -4.52561500    2.97256900    0.81662700
 C                 -5.60225700    3.85508600    0.80580700
 C                 -6.89995300    3.37857500    0.59735200
 C                 -7.12759400    2.01411400    0.39659900
 C                 -6.06205000    1.11805100    0.40287000
 H                 -3.51358400    3.32957900    0.97818900
 H                 -5.42924700    4.91565800    0.96328100
 H                 -7.73597200    4.07242200    0.59234400
 H                 -8.13670900    1.64665900    0.23590900
 H                 -6.22560700    0.05627400    0.24891600
 C                 -3.65944500    0.68393600    0.63072200
 N                 -2.77012500   -0.06448800    0.64724500
 Cu                -1.36891100   -1.47826600    0.86995100
 I                 -1.99313600   -3.87795400   -0.07453200

63
1-IN4A(6)   SCF Done:  E(RM06) =  -1927.838406
 C                 -0.35434600   -0.45075200    2.50784000
 C                 -1.48585800   -1.18470900    3.00924900
 C                 -1.32603000   -2.48011200    2.61581900
 C                 -0.10046100   -2.54331100    1.86367200
 N                  0.48465700   -1.29623200    1.81544500
 H                 -2.29017900   -0.74794600    3.58697500
 H                 -1.97295000   -3.32667700    2.80765800
 C                  1.58584000   -3.77169300    0.54900500
 C                  2.09721700   -4.97443500   -0.05128600
 C                  3.27175900   -4.64758900   -0.66240700
 C                  3.48836500   -3.24397900   -0.43454000
 N                  2.44859600   -2.72279400    0.30607600
 H                  1.61100100   -5.94038200   -0.00066000
 H                  3.94525700   -5.29123600   -1.21399300
 C                  4.84533600   -1.19462200   -0.60948800
 C                  6.03417300   -0.48742400   -1.00410700
 C                  5.90982700    0.79075700   -0.54501200
 C                  4.64149700    0.87530300    0.12720700
 N                  4.00146000   -0.34657900    0.07842400
 H                  6.85598800   -0.92780300   -1.55445100
 H                  6.60751600    1.61248800   -0.64456200
 C                  2.41897200    3.31449800    2.00295600
 C                  1.20698000    3.00535300    2.54356000
 C                  0.97235100    1.61113500    2.27836700
 N                  2.03068200    1.08057900    1.57040800
 H                  2.93181100    4.26769700    2.00179400
 H                  0.51555600    3.65153300    3.06773500
 C                 -0.14507900    0.90744400    2.70690000
 C                  0.40355200   -3.69404600    1.27294600
 C                  2.92747900    2.11476700    1.39313000
 C                  4.14231700    2.02328700    0.72821300
 C                  4.60028100   -2.53614000   -0.87159800
 Mn                 2.12715100   -0.76689500    0.74634900
 C                  1.03615500    0.63468900   -2.00124000
 C                  2.03644700    0.68819300   -3.02415700
 C                  1.95920900    1.66060700   -3.99881200
 C                  0.92221600    2.61136600   -3.96477200
 C                 -0.00967000    2.51176100   -2.94488700
 H                  2.83620800   -0.04454000   -3.01136600
 H                  2.71363600    1.70042800   -4.78136800
 H                  0.84466200    3.40018800   -4.70500100
 H                 -0.82793000    3.22185200   -2.85844400
 N                  0.01101800    1.54629400   -2.00407900
 N                  1.05000800   -0.30242400   -1.04795200
 H                 -0.17075600   -4.60754200    1.38914100
 H                 -0.90676000    1.45924200    3.24630900
 H                  4.75092600    2.92012400    0.67532400
 H                  5.34967400   -3.08073200   -1.43681500
 C                 -4.58203500   -2.08093300   -0.71767000
 C                 -4.37139400   -3.27807100   -1.42606400
 C                 -5.39244400   -4.22218400   -1.49076300
 C                 -6.61465900   -3.97992900   -0.85677900
 C                 -6.82265200   -2.78906100   -0.15488600
 C                 -5.81214200   -1.83429400   -0.08073300
 H                 -3.41869500   -3.45313100   -1.91564100
 H                 -5.23505400   -5.14707500   -2.03775400
 H                 -7.40795500   -4.72024000   -0.91166000
 H                 -7.77412300   -2.60231400    0.33411300
 H                 -5.96237400   -0.90439800    0.45810900
 C                 -3.54031600   -1.10510800   -0.64403400
 N                 -2.69749000   -0.30753300   -0.57453100
 Cu                -1.53766800    1.33465600   -0.71386100
 I                 -2.76493800    3.43328400    0.37448100

61
1-TS4(4)   SCF Done:  E(RM06) =  -1718.910155
 C                  3.08397800    1.66366500    0.63734700
 C                  3.80785400    2.84092000    0.22948200
 C                  2.87984500    3.75012400   -0.18814900
 C                  1.58746800    3.13537500   -0.01598700
 N                  1.72970600    1.85636100    0.47801200
 H                  4.88491000    2.94891400    0.26533600
 H                  3.04223200    4.75474200   -0.55873600
 C                 -0.88056800    3.25358400    0.05170300
 C                 -2.11472000    3.99628300   -0.03366200
 C                 -3.09041600    3.19652200    0.48207900
 C                 -2.45653300    1.95767000    0.86255700
 N                 -1.11060000    2.00235900    0.57967700
 H                 -2.20375900    5.00632700   -0.41424200
 H                 -4.14406900    3.41437900    0.60498800
 C                 -2.52932600   -0.32464400    1.81370500
 C                 -3.23810700   -1.42682600    2.41613600
 C                 -2.32930300   -2.42494500    2.60397700
 C                 -1.06042900   -1.92537600    2.13427100
 N                 -1.20088400   -0.64633800    1.64472900
 H                 -4.29380300   -1.42373600    2.65703900
 H                 -2.48561800   -3.40546000    3.03626900
 C                  2.64561300   -2.76636400    2.20360600
 C                  3.64069300   -1.88225300    1.91175500
 C                  3.00197000   -0.67050000    1.45900500
 N                  1.63325300   -0.81809900    1.47320000
 H                  2.73273100   -3.77804100    2.57973200
 H                  4.71116800   -2.02200100    1.99744800
 C                  3.67740500    0.48520400    1.08056900
 C                  0.37250800    3.76879700   -0.26238200
 C                  1.39845300   -2.08962400    1.94476400
 C                  0.14203800   -2.61923400    2.22254300
 C                 -3.11625700    0.88078900    1.44574000
 Mn                 0.24181000    0.47371900    0.72193000
 C                  1.37170200   -0.83112700   -1.77593700
 C                  2.39367100    0.08944100   -2.10147200
 C                  3.56378800   -0.37907100   -2.68010000
 C                  3.72706900   -1.74822700   -2.93133300
 C                  2.67117200   -2.59357500   -2.60493700
 H                  2.24176300    1.14291300   -1.90847700
 H                  4.34754100    0.32423900   -2.94881000
 H                  4.62480000   -2.14090800   -3.39782400
 H                  2.70741600   -3.66178500   -2.80812200
 N                  1.54348500   -2.13652500   -2.06037200
 N                  0.15481300   -0.44266600   -1.23703800
 H                  0.41032800    4.77816000   -0.66162700
 H                  4.76189900    0.46670000    1.13660300
 H                  0.10440300   -3.63397500    2.60717300
 H                 -4.18158000    0.98916600    1.62514600
 C                 -2.23757400   -1.07965600   -1.53412800
 C                 -2.57366300    0.17086800   -2.07046300
 C                 -3.90813300    0.48809700   -2.33149700
 C                 -4.91793700   -0.43676300   -2.05955600
 C                 -4.58751800   -1.68587900   -1.52522100
 C                 -3.25671700   -2.00805600   -1.26679100
 H                 -1.78410500    0.88120700   -2.28844000
 H                 -4.15570100    1.45995400   -2.75077400
 H                 -5.95619200   -0.18883700   -2.26571600
 H                 -5.36807700   -2.41191100   -1.31240600
 H                 -2.99714300   -2.97990300   -0.85935300
 C                 -0.79533400   -1.47312300   -1.38041700
 N                 -0.50413500   -2.70590800   -1.56487800

61
1-TS4(6)   SCF Done:  E(RM06) =  -1718.948589
 C                 -2.66104100    2.38624200   -0.29869100
 C                 -3.01842200    3.66633100    0.25731100
 C                 -1.86033700    4.26988300    0.65370200
 C                 -0.78236700    3.37405500    0.32083900
 N                 -1.29317200    2.22078000   -0.23556100
 H                 -4.02976400    4.04766500    0.32335000
 H                 -1.73260000    5.24718200    1.10207000
 C                  1.62081500    2.92678200   -0.06942700
 C                  2.99595400    3.35662700   -0.13219000
 C                  3.68832700    2.37950200   -0.78500700
 C                  2.74515400    1.33746100   -1.10758900
 N                  1.49405200    1.69100500   -0.65868500
 H                  3.36626800    4.29734100    0.25579200
 H                  4.74221300    2.35389600   -1.03164000
 C                  2.16466500   -0.86430200   -2.08588900
 C                  2.51562000   -2.08328800   -2.77057000
 C                  1.36904400   -2.80938600   -2.90714600
 C                  0.30500200   -2.03002300   -2.32545300
 N                  0.81582600   -0.85855900   -1.81251200
 H                  3.51431800   -2.33620500   -3.10363900
 H                  1.23759200   -3.77460300   -3.37971800
 C                 -3.49576900   -1.83514600   -2.24504600
 C                 -4.20329800   -0.74203100   -1.84021700
 C                 -3.24840400    0.21060800   -1.32835000
 N                 -1.97849600   -0.30462700   -1.42825400
 H                 -3.86809300   -2.74948500   -2.68962500
 H                 -5.27334600   -0.58154800   -1.88131600
 C                 -3.56812800    1.46099200   -0.80624100
 C                  0.56977200    3.68537900    0.43913200
 C                 -2.10298300   -1.54784800   -2.00160500
 C                 -1.04391100   -2.37161500   -2.37349300
 C                  3.06033500    0.15149800   -1.76349700
 Mn                -0.21365700    0.51125300   -0.65493900
 C                 -1.43583900   -1.03277500    1.79149700
 C                 -2.46288600   -0.10422500    2.09483500
 C                 -3.65175400   -0.56402900    2.63556100
 C                 -3.83155800   -1.93493300    2.88133900
 C                 -2.77848100   -2.78431600    2.56791800
 H                 -2.28759100    0.95201600    1.93453700
 H                 -4.43766600    0.14417200    2.88705500
 H                 -4.74960500   -2.32383300    3.31038800
 H                 -2.84004100   -3.85699000    2.74378600
 N                 -1.63612900   -2.34254800    2.03257300
 N                 -0.20428500   -0.63839300    1.30984700
 H                  0.81914900    4.64274000    0.88606500
 H                 -4.61772500    1.73769200   -0.78869000
 H                 -1.29447200   -3.33196300   -2.81291300
 H                  4.09730600    0.00348400   -2.04710600
 C                  2.20763300   -1.22807000    1.55967900
 C                  2.58709200   -0.01087200    2.14299000
 C                  3.93825500    0.29968600    2.30858100
 C                  4.92343400   -0.59934900    1.89371500
 C                  4.55082100   -1.81361500    1.31004500
 C                  3.20222500   -2.12940400    1.14911700
 H                  1.81819700    0.67733900    2.47828600
 H                  4.22019700    1.24345900    2.76836700
 H                  5.97493600   -0.35792300    2.02847900
 H                  5.31178300   -2.51952700    0.98640200
 H                  2.90642800   -3.07707600    0.71056000
 C                  0.75600900   -1.62953500    1.53207400
 N                  0.53564000   -2.84778100    1.86480100

61
1-TS4-iso(4)   SCF Done:  E(RM06) =  -1718.934407
 C                  3.12377400    0.20336300   -2.21567900
 C                  4.29504600    1.02307500   -2.44650500
 C                  4.77295200    1.39028400   -1.23044400
 C                  3.89524400    0.80803100   -0.23549500
 N                  2.88341600    0.09431600   -0.85613200
 H                  4.69146200    1.26075500   -3.42606900
 H                  5.64219100    1.99440000   -1.00115500
 C                  3.21510700    0.40695300    2.10797100
 C                  3.36676100    0.59052400    3.52144200
 C                  2.35167300   -0.10587000    4.12396100
 C                  1.58701800   -0.71818000    3.07812000
 N                  2.12444600   -0.39422100    1.85145700
 H                  4.14922400    1.17532800    3.98905200
 H                  2.14189700   -0.20390200    5.18203200
 C                 -0.22853700   -2.19324000    2.27546600
 C                 -1.31990600   -3.11546200    2.51147500
 C                 -1.72257300   -3.57658500    1.29880400
 C                 -0.88883900   -2.93524400    0.30227600
 N                  0.01478800   -2.08635200    0.91715000
 H                 -1.69954900   -3.37621800    3.49191600
 H                 -2.50227700   -4.29432500    1.07470400
 C                 -0.34365900   -2.74177200   -3.45346700
 C                  0.60195500   -1.95766100   -4.06124700
 C                  1.31628700   -1.28168400   -3.01863300
 N                  0.81021300   -1.64432300   -1.79062700
 H                 -1.06867400   -3.39976900   -3.91649400
 H                  0.80408300   -1.84982200   -5.11986400
 C                  2.38974900   -0.40789700   -3.21535900
 C                  4.04674500    0.96336400    1.13091600
 C                 -0.20822700   -2.53693500   -2.04095100
 C                 -0.99881500   -3.14385500   -1.06069500
 C                  0.47872300   -1.54722800    3.27316100
 Mn                 1.37824100   -0.90687000    0.02498000
 C                 -0.36239500    2.27000600   -0.05875500
 C                  0.83606000    3.01529800    0.00789800
 C                  0.74702600    4.39471700    0.04382100
 C                 -0.51360500    5.01678600    0.01258600
 C                 -1.63500500    4.20422400   -0.05688400
 H                  1.78675100    2.49740500    0.03438800
 H                  1.65264500    4.99320700    0.09683100
 H                 -0.61555200    6.09668700    0.04225900
 H                 -2.63679200    4.62885100   -0.08255300
 N                 -1.56221500    2.86390400   -0.09341100
 N                 -0.30002300    0.86875500   -0.08658400
 H                  4.88210200    1.56572200    1.47535300
 H                  2.69483000   -0.22239400   -4.24099200
 H                 -1.76336000   -3.83671500   -1.39946800
 H                  0.16907300   -1.72516100    4.29877900
 C                 -4.07755300    0.66595800   -0.12223400
 C                 -4.86767100    1.58432400   -0.84171000
 C                 -6.25422300    1.51211800   -0.75605700
 C                 -6.86262500    0.51847400    0.01725800
 C                 -6.07956700   -0.40143800    0.72133600
 C                 -4.69121500   -0.32728000    0.67141300
 H                 -4.38279700    2.34120800   -1.44865500
 H                 -6.86303100    2.22612200   -1.30313900
 H                 -7.94608700    0.46121700    0.07158600
 H                 -6.55228400   -1.17235900    1.32307900
 H                 -4.07460900   -1.02822100    1.22467700
 N                 -1.51623500    0.39854700   -0.15983000
 C                 -2.66070200    0.72872600   -0.19461000

61
1-TS4-iso(6)   SCF Done:  E(RM06) =  -1718.961327
 C                 -3.62115900    0.10592500    1.84719500
 C                 -4.80383000    0.93558600    1.97645200
 C                 -5.00393300    1.53631000    0.76560600
 C                 -3.94418900    1.07926800   -0.11336200
 N                 -3.11692400    0.23544100    0.58053000
 H                 -5.40999200    1.02408500    2.87028800
 H                 -5.80477300    2.20884500    0.48171200
 C                 -2.86570500    0.90716300   -2.38613800
 C                 -2.82547400    1.20234800   -3.80655300
 C                 -1.80332600    0.46738600   -4.33611400
 C                 -1.21268100   -0.28387100   -3.24376500
 N                 -1.86883800    0.02093700   -2.08193400
 H                 -3.50344100    1.86933000   -4.32586100
 H                 -1.48663800    0.41838200   -5.37124700
 C                  0.35982900   -2.05120600   -2.36653700
 C                  1.37073200   -3.07325500   -2.56683900
 C                  1.55566500   -3.69131600   -1.36120000
 C                  0.65934900   -3.05057600   -0.41683900
 N                 -0.03174900   -2.05793700   -1.05579600
 H                  1.85243300   -3.30026200   -3.51078300
 H                  2.21790200   -4.51825700   -1.13293200
 C                 -0.61075200   -3.33712000    3.21705400
 C                 -1.61937800   -2.58855300    3.75326700
 C                 -2.04887400   -1.65976500    2.72405700
 N                 -1.29218700   -1.85109900    1.60029700
 H                 -0.05791600   -4.14199000    3.68700200
 H                 -2.04800600   -2.66381900    4.74564400
 C                 -3.10581200   -0.74247500    2.84042200
 C                 -3.80565700    1.40984600   -1.47150600
 C                 -0.41645800   -2.87143500    1.85617300
 C                  0.49455100   -3.40719800    0.93176800
 C                 -0.16963700   -1.21622100   -3.36457300
 Mn                -1.24315100   -0.55277400   -0.10658800
 C                  0.63474000    2.26653300    0.52217100
 C                 -0.52398700    3.07020000    0.58310100
 C                 -0.36084600    4.43514200    0.73977500
 C                  0.93175700    4.97830500    0.83657900
 C                  2.00909000    4.10707800    0.77419900
 H                 -1.50328500    2.61086900    0.50813100
 H                 -1.23306300    5.08138300    0.78812700
 H                  1.09148000    6.04462500    0.95804100
 H                  3.03221400    4.47054700    0.84567500
 N                  1.86425900    2.78061900    0.62197100
 N                  0.49918600    0.87813300    0.35574600
 H                 -4.54405800    2.09900500   -1.87386700
 H                 -3.61903400   -0.72324500    3.79865200
 H                  1.11845300   -4.22144000    1.29210800
 H                  0.24466400   -1.34196000   -4.36196100
 C                  4.25708100    0.43756900    0.33960800
 C                  5.08546800    1.16166200    1.21998000
 C                  6.46655400    1.02794300    1.12541900
 C                  7.02729500    0.16209700    0.18107400
 C                  6.20500100   -0.56588800   -0.68462100
 C                  4.82247600   -0.42419600   -0.62488600
 H                  4.63445600    1.82104600    1.95364600
 H                  7.10778400    1.59179200    1.79648700
 H                  8.10650500    0.05443800    0.11951200
 H                  6.64284800   -1.23773200   -1.41699700
 H                  4.17364700   -0.97672300   -1.29681800
 N                  1.68367700    0.32156000    0.35730900
 C                  2.84621100    0.56552200    0.41957700

63
1-TS4A(2)   SCF Done:  E(RM06) =  -1927.789190
 C                  0.84182900   -1.82600100    2.55109100
 C                  0.78276400   -3.20617600    2.95594000
 C                  1.78620900   -3.85420600    2.29855000
 C                  2.44408000   -2.87528400    1.47307000
 N                  1.85353100   -1.63856100    1.63335700
 H                  0.07623100   -3.60880300    3.67079400
 H                  2.06692600   -4.89818300    2.35957400
 C                  4.11732600   -2.22162900   -0.21389800
 C                  5.18097400   -2.53213600   -1.13468100
 C                  5.45428500   -1.38785200   -1.82358900
 C                  4.57748300   -0.36872600   -1.30566200
 N                  3.75161300   -0.89515500   -0.33266500
 H                  5.64980900   -3.50358100   -1.23006700
 H                  6.19905700   -1.22709700   -2.59317600
 C                  3.92376700    1.99153600   -1.05024100
 C                  4.13959500    3.39326000   -1.29515100
 C                  3.36895200    4.07399000   -0.39934000
 C                  2.66022300    3.08950700    0.37528200
 N                  3.00312600    1.81861100   -0.03530600
 H                  4.81799900    3.79212200   -2.03899800
 H                  3.27918900    5.14457000   -0.26462100
 C                  0.06219500    2.76827200    3.12295300
 C                 -0.44790700    1.58805900    3.57215900
 C                  0.21991500    0.53947700    2.84283600
 N                  1.10445100    1.07917400    1.92842100
 H                 -0.18003400    3.77300400    3.44545700
 H                 -1.18854300    1.42438400    4.34489000
 C                  0.05332400   -0.81501900    3.09091400
 C                  3.51227900   -3.14538100    0.62737200
 C                  1.02498000    2.44700800    2.09949000
 C                  1.75024000    3.38640200    1.38240600
 C                  4.62145500    0.96843900   -1.67869100
 Mn                 2.19568800    0.06019000    0.56289800
 C                  0.55484100   -1.58009900   -1.14545700
 C                  1.36235900   -2.39209600   -1.95497500
 C                  0.86391000   -3.62166900   -2.36682000
 C                 -0.43217100   -4.02089400   -1.98580900
 C                 -1.18624200   -3.18025800   -1.18953000
 H                  2.32787800   -2.02936100   -2.28203700
 H                  1.46171100   -4.25776100   -3.01251200
 H                 -0.83856600   -4.97875800   -2.29444700
 H                 -2.18664400   -3.42405200   -0.84406500
 N                 -0.66556000   -2.01145600   -0.75355700
 N                  0.77761700   -0.23989400   -0.83181800
 H                  3.89021300   -4.16299700    0.60830100
 H                 -0.69408900   -1.10183600    3.82402200
 H                  1.57952700    4.43346200    1.61141100
 H                  5.32084300    1.24666700   -2.46118500
 C                 -0.66004200    1.82182700   -0.85459800
 C                  0.11539900    2.53064900   -1.78430100
 C                 -0.13301400    3.88392000   -2.01583400
 C                 -1.14697900    4.54247300   -1.31686100
 C                 -1.91460200    3.84316900   -0.38113400
 C                 -1.67869400    2.48838600   -0.15451600
 H                  0.89290200    2.01199400   -2.33467400
 H                  0.46568200    4.42149100   -2.74599700
 H                 -1.34116100    5.59571100   -1.50174100
 H                 -2.70199800    4.35030100    0.16949100
 H                 -2.27368000    1.94904000    0.57554700
 C                 -0.49100000    0.34957200   -0.74394900
 N                 -1.54130700   -0.40592400   -0.74038000
 Cu                -3.43456400   -0.34717400   -0.54076600
 I                 -5.88422200   -0.38501300   -0.20858000

63
1-TS4A(4)   SCF Done:  E(RM06) =  -1927.838300
 C                  0.99019000   -1.54425100    2.76591000
 C                  0.90374100   -2.87685300    3.29295900
 C                  1.85240000   -3.62189500    2.65227500
 C                  2.50457000   -2.75405700    1.71267800
 N                  1.96016200   -1.48752800    1.78609700
 H                  0.21913400   -3.18574300    4.07251400
 H                  2.09633400   -4.66684400    2.79564700
 C                  4.10988300   -2.32737000   -0.10597600
 C                  5.10712600   -2.76160800   -1.04996400
 C                  5.36829900   -1.70609200   -1.87142600
 C                  4.55699000   -0.60576500   -1.41776200
 N                  3.77675000   -1.00755600   -0.34870600
 H                  5.54017400   -3.75370200   -1.07059400
 H                  6.06678700   -1.65302500   -2.69703900
 C                  3.99452400    1.79005100   -1.36773000
 C                  4.23330700    3.14983800   -1.76101600
 C                  3.55449100    3.94497300   -0.88090100
 C                  2.87445300    3.07378600    0.03487300
 N                  3.14511300    1.75890200   -0.28006700
 H                  4.86477100    3.44882400   -2.58809600
 H                  3.50943200    5.02608300   -0.84820300
 C                  0.45015600    3.11541600    2.95551500
 C                 -0.08189900    2.00700000    3.53929900
 C                  0.49741100    0.86331700    2.88117700
 N                  1.35178500    1.28009600    1.87703500
 H                  0.26450700    4.15555800    3.19085800
 H                 -0.78756600    1.94943400    4.35828100
 C                  0.28012100   -0.45241300    3.25656500
 C                  3.52395500   -3.14182900    0.84968100
 C                  1.34053400    2.66221800    1.91679400
 C                  2.04863100    3.49877700    1.07088500
 C                  4.61820100    0.68092600   -1.93021300
 Mn                 2.36223800    0.10172500    0.58206300
 C                  0.37530800   -1.66916800   -1.17430600
 C                  1.26726200   -2.52984300   -1.85181200
 C                  0.83067800   -3.79379600   -2.21236700
 C                 -0.48071000   -4.21081200   -1.90952900
 C                 -1.30840300   -3.33175800   -1.23385000
 H                  2.24920700   -2.16782100   -2.12580400
 H                  1.49641000   -4.45560600   -2.75936200
 H                 -0.84023500   -5.19642600   -2.18676400
 H                 -2.32932800   -3.57626200   -0.95149100
 N                 -0.85506900   -2.12511100   -0.85722300
 N                  0.59225300   -0.33657000   -0.90610500
 H                  3.86792300   -4.16914200    0.91187500
 H                 -0.43711500   -0.63719900    4.04953500
 H                  1.93005600    4.56822300    1.20934700
 H                  5.27361300    0.85223000   -2.77809200
 C                 -0.76835800    1.75190300   -0.85839200
 C                  0.00075300    2.45260000   -1.79903600
 C                 -0.20049900    3.82009600   -1.99201900
 C                 -1.16170300    4.50266800   -1.24313500
 C                 -1.92303600    3.81185000   -0.29626600
 C                 -1.73303000    2.44342100   -0.10824600
 H                  0.73732100    1.91613700   -2.38769600
 H                  0.39247200    4.35002700   -2.73278200
 H                 -1.32071500    5.56658000   -1.39903400
 H                 -2.67055500    4.33608600    0.29289500
 H                 -2.32712400    1.90809500    0.62588900
 C                 -0.64582300    0.26528100   -0.77668700
 N                 -1.74248300   -0.42799900   -0.73418700
 Cu                -3.61568100   -0.36800400   -0.49205700
 I                 -6.06553700   -0.36048700   -0.14244500

63
1-TS4A(6)   SCF Done:  E(RM06) =  -1927.841802
 C                 -0.01954200   -2.22068600    2.31520900
 C                 -0.46416200   -3.58398900    2.53018500
 C                  0.33385400   -4.38729200    1.76653300
 C                  1.26484400   -3.52014000    1.07129000
 N                  1.00894200   -2.21647400    1.40816700
 H                 -1.26146000   -3.88111300    3.20080500
 H                  0.31300000   -5.46807700    1.69230300
 C                  3.26043500   -3.15657000   -0.42139200
 C                  4.36048500   -3.65489000   -1.22348300
 C                  5.11202300   -2.57276400   -1.58384900
 C                  4.48136400   -1.40627900   -0.99793900
 N                  3.34585700   -1.79025800   -0.33260200
 H                  4.54313400   -4.69793200   -1.45328500
 H                  6.02702900   -2.56205900   -2.16405600
 C                  4.55024100    1.01167000   -0.30184500
 C                  5.23747400    2.28451600   -0.20105100
 C                  4.51179500    3.06055200    0.65744000
 C                  3.37318900    2.27003600    1.08261900
 N                  3.41762400    1.04630100    0.46773600
 H                  6.16579200    2.53397900   -0.70121700
 H                  4.73189900    4.06719800    0.99213500
 C                  0.40518500    2.36231400    3.54456200
 C                 -0.42345900    1.30894700    3.80931500
 C                  0.00372000    0.21327700    2.96037900
 N                  1.05243600    0.62633300    2.18250400
 H                  0.40292100    3.34226200    4.00663500
 H                 -1.23155000    1.26227600    4.52934000
 C                 -0.51143900   -1.09225600    2.98986800
 C                  2.28764700   -3.94715900    0.21039100
 C                  1.33848000    1.92108600    2.52636000
 C                  2.39978900    2.67791100    2.00706800
 C                  5.00895000   -0.10625900   -1.01536600
 Mn                 1.88732500   -0.45371000    0.53474700
 C                 -0.61833600   -1.04244400   -1.61317700
 C                 -0.05599000   -2.31067900   -1.89054600
 C                 -0.84852900   -3.30857400   -2.41657700
 C                 -2.21189800   -3.06687200   -2.67192300
 C                 -2.73569400   -1.83427600   -2.35114800
 H                  1.00485100   -2.44643900   -1.72721000
 H                 -0.41157900   -4.27420500   -2.65241500
 H                 -2.85820100   -3.82788100   -3.09457300
 H                 -3.78198000   -1.59225900   -2.49579700
 N                 -1.95614200   -0.86759400   -1.79400500
 N                  0.15498100    0.02760200   -1.27040100
 H                  2.36272200   -5.01979400    0.04949600
 H                 -1.33818000   -1.26592400    3.67372900
 H                  2.50308000    3.68747000    2.39629500
 H                  5.92796900    0.02950000   -1.57992300
 C                  0.16940100    2.50820800   -1.43722900
 C                  1.41258700    2.61736500   -2.07793300
 C                  2.03163100    3.86229800   -2.16865700
 C                  1.41413900    4.99610700   -1.63148000
 C                  0.17510400    4.88668400   -0.99640200
 C                 -0.45463500    3.64668200   -0.90320900
 H                  1.87975500    1.73319800   -2.49813200
 H                  2.99864800    3.94607100   -2.65539400
 H                  1.90049900    5.96473500   -1.70846100
 H                 -0.30311700    5.76587700   -0.57436100
 H                 -1.41536900    3.55367200   -0.40748200
 C                 -0.52254400    1.18485800   -1.42963000
 N                 -1.79168800    1.27651900   -1.74190800
 Cu                -3.17764600    0.45199700   -0.79140700
 I                 -5.38513100    0.24639600    0.36767800

63
1-TS4A-iso(2)   SCF Done:  E(RM06) = 

63
1-TS4A-iso(4)   SCF Done:  E(RM06) =  -1927.804804
 C                  4.50361300   -1.37689000   -1.16539600
 C                  5.66035800   -0.96285800   -1.92493800
 C                  5.88086100    0.34970700   -1.62521100
 C                  4.86320500    0.74018700   -0.67779600
 N                  4.03139000   -0.32366600   -0.41661400
 H                  6.22519700   -1.60201400   -2.59273100
 H                  6.66251600    1.00017800   -1.99846300
 C                  3.82143000    2.39147800    0.86031500
 C                  3.76839900    3.69499100    1.48092200
 C                  2.73960000    3.66481400    2.37614700
 C                  2.15845700    2.34447000    2.30136200
 N                  2.82920000    1.58774600    1.36956300
 H                  4.44066800    4.51490900    1.25903500
 H                  2.39939500    4.45519500    3.03411700
 C                  0.49592300    0.63905500    3.00768500
 C                 -0.64559600    0.21926000    3.78759800
 C                 -0.91894000   -1.06812700    3.42749300
 C                  0.06230600   -1.44009500    2.43330600
 N                  0.91011100   -0.38562400    2.19024300
 H                 -1.16299600    0.83621300    4.51209000
 H                 -1.70525000   -1.71597000    3.79392400
 C                  1.18872000   -4.41206100    0.31651800
 C                  2.26563600   -4.40657000   -0.52053400
 C                  2.82960600   -3.07762400   -0.46853500
 N                  2.09938000   -2.28968600    0.39051700
 H                  0.51662600   -5.23119200    0.54071800
 H                  2.65309900   -5.22166700   -1.11963900
 C                  3.94449900   -2.65508900   -1.19333200
 C                  4.75786300    2.00395200   -0.09792200
 C                  1.09590000   -3.08863300    0.88755700
 C                  0.13914000   -2.69114600    1.82088600
 C                  1.07606400    1.90578800    3.06301000
 Mn                 2.41276400   -0.32540000    0.82007800
 C                  0.06696000   -0.01127500   -2.17717700
 C                  0.90009700   -0.82401100   -2.95480200
 C                  0.38553800   -1.30002800   -4.15541900
 C                 -0.92106800   -0.96250200   -4.53053600
 C                 -1.67285600   -0.15091600   -3.68441000
 H                  1.89561900   -1.07235300   -2.60577800
 H                  0.99253200   -1.93495600   -4.79379900
 H                 -1.34714600   -1.31389400   -5.46444700
 H                 -2.68990400    0.14370600   -3.92837900
 N                 -1.16911700    0.32047200   -2.53786500
 N                  0.52358900    0.47400400   -0.91544100
 H                  5.48838500    2.74826100   -0.40221200
 H                  4.42492400   -3.39022000   -1.83311700
 H                 -0.60375800   -3.42790100    2.11153200
 H                  0.64285700    2.61670700    3.76096000
 C                 -2.14141100    2.71903700   -0.81459700
 C                 -3.53445100    2.91412800   -0.84720600
 C                 -4.05994600    4.17309800   -1.12664500
 C                 -3.20113500    5.25021100   -1.36041900
 C                 -1.81355600    5.06934000   -1.31919000
 C                 -1.28267200    3.81251300   -1.05293800
 H                 -4.19366300    2.07195600   -0.65429900
 H                 -5.13613700    4.31621900   -1.15293900
 H                 -3.61178500    6.23433800   -1.56922900
 H                 -1.14896600    5.91044500   -1.49459800
 H                 -0.20704800    3.66717600   -1.01340700
 N                 -0.36296900    1.14320200   -0.32276200
 C                 -1.61055300    1.38192500   -0.54676700
 Cu                -2.76769100   -0.10870000    0.08228300
 I                 -4.55536300   -1.79395800    0.55292100

63
1-TS4A-iso(6)   SCF Done:  E(RM06) =  -1927.831905
 C                 -3.26044100   -3.03115400    0.39630500
 C                 -4.00111600   -3.75216900    1.41267700
 C                 -4.60536400   -2.81711000    2.20680400
 C                 -4.23896100   -1.51568400    1.68337600
 N                 -3.40917700   -1.68436200    0.60480000
 H                 -4.06707900   -4.83095400    1.49017100
 H                 -5.25810300   -2.98870900    3.05458500
 C                 -4.44353800    0.99837400    1.63386900
 C                 -5.01015100    2.24223400    2.11931300
 C                 -4.57861500    3.23094500    1.28066100
 C                 -3.74638900    2.59961000    0.27441300
 N                 -3.67275600    1.25642400    0.53128000
 H                 -5.66659000    2.33735300    2.97616600
 H                 -4.81690400    4.28725200    1.32149200
 C                 -2.42868100    2.66843900   -1.87573900
 C                 -1.89649600    3.37093000   -3.02888900
 C                 -1.30127000    2.43441300   -3.82543400
 C                 -1.46510400    1.15215700   -3.16586000
 N                 -2.14168400    1.33567700   -1.99078200
 H                 -1.98230200    4.43634800   -3.20691600
 H                 -0.80741500    2.58848000   -4.77745200
 C                 -0.82453600   -2.62000800   -3.69139100
 C                 -1.24950300   -3.60901300   -2.85053600
 C                 -1.90478900   -2.95935700   -1.73047900
 N                 -1.85132900   -1.60266700   -1.90465800
 H                 -0.30718800   -2.72883500   -4.63701800
 H                 -1.14463300   -4.67977100   -2.97822400
 C                 -2.53837300   -3.61134200   -0.66018600
 C                 -4.68443300   -0.27619300    2.17247500
 C                 -1.21808300   -1.35769500   -3.09321500
 C                 -1.02531000   -0.08687700   -3.65984300
 C                 -3.15075800    3.24871100   -0.81993600
 Mn                -2.39013600   -0.12874400   -0.45956400
 C                  0.28173000   -0.29651200    1.73687100
 C                 -0.40957600   -1.16305600    2.60652500
 C                  0.24138100   -1.59244900    3.74707600
 C                  1.56218900   -1.17313500    4.00778100
 C                  2.19580800   -0.35188700    3.09676700
 H                 -1.42131800   -1.46389400    2.36041300
 H                 -0.26677300   -2.25120600    4.44455100
 H                  2.08085400   -1.47644200    4.91068800
 H                  3.21088700    0.00452100    3.23787000
 N                  1.55613800    0.07139900    1.97612600
 N                 -0.30084200    0.22263400    0.58731500
 H                 -5.33388800   -0.31161000    3.04367700
 H                 -2.50706400   -4.69788200   -0.67693200
 H                 -0.50232900   -0.06344800   -4.61252000
 H                 -3.30525900    4.32327600   -0.87938300
 C                  2.42035600    2.53057700    0.38988300
 C                  3.82209500    2.60688500    0.29418400
 C                  4.46572000    3.83072400    0.45639800
 C                  3.71760000    4.98601800    0.69876400
 C                  2.32204500    4.92102400    0.78203100
 C                  1.67137500    3.70114200    0.63662400
 H                  4.39501800    1.70819400    0.08298500
 H                  5.54763000    3.88511800    0.38166300
 H                  4.22157800    5.94124800    0.81738100
 H                  1.74401700    5.82249900    0.96332400
 H                  0.58902600    3.63869200    0.69638900
 N                  0.51122400    1.02393200   -0.03353700
 C                  1.73322400    1.25672300    0.24070200
 Cu                 2.89125300   -0.45385300    0.29082000
 I                  4.86701200   -1.78967400   -0.45628900

27
TS4'   SCF Done:  E(RM06) =  -719.9051516
 C                  2.76153600   -0.02443600    0.07221700
 C                  3.56312200   -1.17032100    0.22747200
 C                  4.93958800   -1.01776100    0.11708000
 C                  5.47311800    0.24792900   -0.14261400
 C                  4.58522000    1.31292200   -0.27996500
 H                  3.11113300   -2.13596900    0.42841000
 H                  5.58995000   -1.88068500    0.23212000
 H                  6.54283800    0.40458900   -0.23546900
 H                  4.95361300    2.31691400   -0.48324800
 N                  3.25641300    1.19394000   -0.17549000
 N                 -0.43014300   -1.40321100    0.39241300
 N                  0.69488800   -1.08908200    0.36309600
 N                  1.36218500   -0.03725800    0.15976600
 C                 -0.34201500    1.28402200   -0.27521900
 C                 -1.34259500    0.56464600   -0.14702900
 H                  0.33400100    2.08842900   -0.46808000
 C                 -2.75853000    0.27556300   -0.09321600
 C                 -3.29194700   -0.94220900   -0.55046600
 C                 -3.63597000    1.25782200    0.40756300
 C                 -4.66733700   -1.16508200   -0.51583500
 H                 -2.62275700   -1.70636600   -0.93000700
 C                 -5.00848600    1.02309700    0.44947100
 H                 -3.22842500    2.19911600    0.76382100
 C                 -5.52986000   -0.18754500   -0.01410700
 H                 -5.06585800   -2.10918500   -0.87768600
 H                 -5.67196000    1.78878500    0.84277700
 H                 -6.60099600   -0.36823400    0.01675400

61
1-IN5(4)   SCF Done:  E(RM06) =  -1718.960952
 C                 -1.58524500   -2.42192500   -1.48492900
 C                 -2.88026500   -3.04192000   -1.57875000
 C                 -3.80570600   -2.04756400   -1.47466500
 C                 -3.08244700   -0.81646100   -1.29231500
 N                 -1.72684000   -1.06419300   -1.29564900
 H                 -3.04297300   -4.10189700   -1.72564000
 H                 -4.88481100   -2.12464500   -1.51272900
 C                 -2.98677700    1.61440900   -0.91077000
 C                 -3.61065600    2.89189800   -0.69483700
 C                 -2.61193600    3.78838500   -0.45069000
 C                 -1.37003200    3.06846600   -0.54118000
 N                 -1.61693100    1.73911000   -0.81423200
 H                 -4.67870300    3.06631300   -0.72471200
 H                 -2.69360000    4.84889900   -0.24858600
 C                  1.08567400    2.99740100   -0.69579800
 C                  2.36524000    3.64980800   -0.78202900
 C                  3.26491800    2.70944200   -1.18723600
 C                  2.54654200    1.47094000   -1.32770100
 N                  1.21743900    1.66129700   -1.01295500
 H                  2.53302300    4.70062100   -0.58265800
 H                  4.32366500    2.82846600   -1.37870700
 C                  3.05140400   -2.18806400   -2.18991700
 C                  2.07693700   -3.13959100   -2.13001400
 C                  0.85924900   -2.47117900   -1.75652600
 N                  1.09917000   -1.12593400   -1.57094100
 H                  4.09646700   -2.30899100   -2.44500500
 H                  2.15657200   -4.19991400   -2.33283000
 C                 -0.38088400   -3.08764700   -1.66523900
 C                 -3.67393000    0.42889100   -1.13258300
 C                  2.44034100   -0.93658000   -1.82914500
 C                  3.11857700    0.26925400   -1.72037400
 C                 -0.11241100    3.64826500   -0.43390500
 Mn                -0.23039600    0.24206200   -0.84446200
 C                 -1.38228500   -0.42632300    1.90010400
 C                 -2.11560600    0.74094500    2.22917900
 C                 -3.32981900    0.62298900    2.88792300
 C                 -3.80901100   -0.64952100    3.22314900
 C                 -3.02293000   -1.74167500    2.86764500
 H                 -1.69795700    1.71255300    1.99111500
 H                 -3.89104200    1.51517300    3.15664100
 H                 -4.75095700   -0.78759400    3.74552000
 H                 -3.34552800   -2.75449100    3.10942200
 N                 -1.85696300   -1.64681300    2.21718200
 H                 -4.75749800    0.47601000   -1.16315000
 H                 -0.41916200   -4.16144700   -1.81430200
 H                  4.18125500    0.26795600   -1.93838200
 H                 -0.06746200    4.70889300   -0.20867400
 C                  2.24652200   -0.71316100    1.78291000
 C                  2.47886800    0.62174200    2.14109200
 C                  3.77746800    1.07451100    2.38489400
 C                  4.86012900    0.20007600    2.27283300
 C                  4.63640800   -1.13392000    1.91732400
 C                  3.34082900   -1.58771100    1.67674400
 H                  1.63223500    1.29275200    2.23688500
 H                  3.94121200    2.11161600    2.66753100
 H                  5.87066100    0.55251200    2.46495900
 H                  5.47365700   -1.82228600    1.83016600
 H                  3.16282000   -2.62392000    1.40648900
 C                  0.83905600   -1.23129800    1.62313600
 N                  0.63604600   -2.45990100    1.89447900
 N                 -0.14496400   -0.27862600    1.26900100

61
1-IN5(6)   SCF Done:  E(RM06) =  -1718.961295
 C                 -1.56746500   -2.42814400   -1.48670400
 C                 -2.85997500   -3.05311400   -1.58403300
 C                 -3.78936000   -2.06227700   -1.48271600
 C                 -3.07111900   -0.82836300   -1.29848000
 N                 -1.71452200   -1.07105100   -1.29779500
 H                 -3.01826000   -4.11374100   -1.73109500
 H                 -4.86805700   -2.14340200   -1.52379400
 C                 -2.98572200    1.60301600   -0.91673100
 C                 -3.61506300    2.87790100   -0.70226500
 C                 -2.62041600    3.77828700   -0.45521100
 C                 -1.37556900    3.06332600   -0.54260600
 N                 -1.61662200    1.73303800   -0.81651300
 H                 -4.68368500    3.04824100   -0.73491900
 H                 -2.70686500    4.83842300   -0.25311300
 C                  1.08082300    3.00246600   -0.69274300
 C                  2.35805300    3.65997700   -0.77622400
 C                  3.26228500    2.72319300   -1.17951700
 C                  2.54895500    1.48186300   -1.32144900
 N                  1.21851800    1.66697700   -1.00978400
 H                  2.52129900    4.71140700   -0.57632400
 H                  4.32098900    2.84635500   -1.36858700
 C                  3.06963200   -2.17532600   -2.18138400
 C                  2.09884800   -3.13075400   -2.12352100
 C                  0.87776200   -2.46739200   -1.75230400
 N                  1.11182300   -1.12127100   -1.56605200
 H                  4.11568900   -2.29203300   -2.43432800
 H                  2.18318900   -4.19074200   -2.32620600
 C                 -0.36001500   -3.08911300   -1.66355700
 C                 -3.66768000    0.41472600   -1.14062400
 C                  2.45297000   -0.92639900   -1.82169400
 C                  3.12629400    0.28208200   -1.71239900
 C                 -0.12042500    3.64822900   -0.43288400
 Mn                -0.22432300    0.24251200   -0.84718000
 C                 -1.39438500   -0.41837300    1.89909000
 C                 -2.12850500    0.74720300    2.23016400
 C                 -3.34858700    0.62554800    2.87761700
 C                 -3.83191100   -0.64914300    3.19806400
 C                 -3.04422000   -1.73975300    2.84091900
 H                 -1.70786900    1.71989500    2.00170300
 H                 -3.91152300    1.51600900    3.14837000
 H                 -4.77830100   -0.79020800    3.71156200
 H                 -3.36997400   -2.75395300    3.07230200
 N                 -1.87211500   -1.64044100    2.20235400
 H                 -4.75133100    0.45776300   -1.17432800
 H                 -0.39345500   -4.16305800   -1.81274000
 H                  4.18940100    0.28462300   -1.92831800
 H                 -0.08034800    4.70897600   -0.20728900
 C                  2.23626000   -0.71281600    1.79181900
 C                  2.47575400    0.62175700    2.14698400
 C                  3.77668400    1.06894000    2.38843500
 C                  4.85515400    0.18915900    2.27760800
 C                  4.62449000   -1.14448500    1.92547700
 C                  3.32649700   -1.59259200    1.68677100
 H                  1.63251300    1.29710400    2.24192800
 H                  3.94551200    2.10602300    2.66824600
 H                  5.86753300    0.53716600    2.46812000
 H                  5.45824100   -1.83723200    1.83934000
 H                  3.14356100   -2.62856100    1.41915400
 C                  0.82473700   -1.22402300    1.63367800
 N                  0.62412400   -2.45583800    1.90614500
 N                 -0.14961800   -0.26791300    1.28197800

61
1-IN5-iso(4)   SCF Done:  E(RM06) =  -1718.943719
 C                 -2.45996800    0.61677400    2.60209900
 C                 -3.69970600    1.26030600    2.92599700
 C                 -4.55977000    1.01689200    1.88805000
 C                 -3.83856500    0.23848700    0.92324600
 N                 -2.55847300   -0.00069900    1.37428300
 H                 -3.88814800    1.81673000    3.83582100
 H                 -5.58782200    1.33954300    1.77915700
 C                 -3.62350300   -0.86225100   -1.28109200
 C                 -4.14542800   -1.23323500   -2.58065600
 C                 -3.14723200   -1.87163800   -3.24237900
 C                 -2.00649300   -1.91730100   -2.35102100
 N                 -2.30934200   -1.27753800   -1.16218800
 H                 -5.15178500   -1.02063600   -2.91967800
 H                 -3.16372300   -2.29865600   -4.23752500
 C                  0.23890100   -2.75160700   -1.73740500
 C                  1.40216700   -3.54995900   -1.98763100
 C                  2.15757100   -3.52558500   -0.84350900
 C                  1.46289500   -2.69389900    0.09667700
 N                  0.29160700   -2.23135000   -0.46262700
 H                  1.60497100   -4.07473500   -2.91307000
 H                  3.09803600   -4.02728900   -0.65064700
 C                  1.81280400   -1.13403800    3.55866100
 C                  0.91535700   -0.28341100    4.11853100
 C                 -0.17737500   -0.13872200    3.17915700
 N                  0.07806400   -0.87834900    2.03887600
 H                  2.74931300   -1.49199500    3.96815800
 H                  0.95766700    0.19927000    5.08717100
 C                 -1.33562600    0.57627300    3.43007300
 C                 -4.33837300   -0.17356200   -0.31536400
 C                  1.29075400   -1.50654700    2.25979600
 C                  1.92567800   -2.35910500    1.37335100
 C                 -0.82159600   -2.57408500   -2.63073300
 Mn                -1.08434100   -1.01115000    0.40706100
 C                 -0.37489600    2.37448600   -0.96484600
 C                 -1.76430200    2.53587100   -1.13629800
 C                 -2.23974800    3.78591800   -1.50025400
 C                 -1.33847000    4.84225200   -1.68645200
 C                  0.01394400    4.57667700   -1.49532400
 H                 -2.42811500    1.69410400   -0.98887100
 H                 -3.30677800    3.93847000   -1.64105800
 H                 -1.67394000    5.83434800   -1.97126800
 H                  0.75482500    5.36395400   -1.63017700
 N                  0.49832800    3.37837800   -1.14309700
 N                  0.10052900    1.10570800   -0.59784800
 H                 -5.36661500    0.08766700   -0.54726000
 H                 -1.39810400    1.10713300    4.37538500
 H                  2.87052500   -2.79214900    1.68838000
 H                 -0.72924800   -3.04048300   -3.60705100
 C                  3.95793100    0.91854900   -0.47809200
 C                  4.66781700    2.13695100   -0.42971200
 C                  6.05851600    2.11990300   -0.41617400
 C                  6.75187600    0.90576900   -0.44082100
 C                  6.04709000   -0.30046400   -0.48643500
 C                  4.65548400   -0.30526300   -0.51150300
 H                  4.11934300    3.07298300   -0.40887800
 H                  6.60374900    3.05870100   -0.38301100
 H                  7.83828200    0.89982300   -0.42603900
 H                  6.58443000   -1.24425000   -0.51003800
 H                  4.10176300   -1.23645200   -0.56059500
 N                  1.37924700    1.04995500   -0.54686700
 C                  2.53896300    0.95388500   -0.50979800

61
1-IN5-iso(6)   SCF Done:  E(RM06) =  -1718.971331
 C                 -3.63500400   -0.08654400    1.62409500
 C                 -4.97660900    0.44373200    1.47758600
 C                 -5.20024500    0.59901500    0.13855000
 C                 -3.99626800    0.16675700   -0.54452700
 N                 -3.06614700   -0.22191300    0.38478500
 H                 -5.66005800    0.64704000    2.29341500
 H                 -6.10105000    0.95354600   -0.34821800
 C                 -2.70749200   -0.37442000   -2.64110600
 C                 -2.61335300   -0.49690200   -4.08380500
 C                 -1.41878900   -1.10045600   -4.35408500
 C                 -0.77473100   -1.35214500   -3.07854400
 N                 -1.57142800   -0.88065300   -2.06964100
 H                 -3.37338500   -0.18055900   -4.78822900
 H                 -1.01493400   -1.37268400   -5.32196500
 C                  1.03816400   -2.41521800   -1.68777500
 C                  2.20850300   -3.26096400   -1.55543300
 C                  2.41580700   -3.44763700   -0.21585300
 C                  1.37408200   -2.71543200    0.47866200
 N                  0.57489500   -2.08977700   -0.44084400
 H                  2.77416200   -3.67858900   -2.38000000
 H                  3.18160800   -4.04819800    0.26096900
 C                 -0.07966800   -2.18543100    4.01292800
 C                 -1.26054600   -1.55578600    4.28432600
 C                 -1.78711400   -1.08172900    3.01823400
 N                 -0.91387100   -1.40776300    2.01576800
 H                  0.58507600   -2.68138300    4.71017100
 H                 -1.74653000   -1.43888100    5.24563300
 C                 -3.02763500   -0.45043700    2.83604200
 C                 -3.81362300    0.12518800   -1.93562500
 C                  0.12593800   -2.09790100    2.57928000
 C                  1.18612200   -2.68279900    1.87012500
 C                  0.43704200   -2.03666200   -2.89916900
 Mn                -1.01215600   -0.70417100   -0.00576700
 C                 -0.10462700    2.67047100    0.05415300
 C                 -1.48186200    2.96193500    0.07137700
 C                 -1.86649300    4.29426400    0.08854400
 C                 -0.88871800    5.29702100    0.08977100
 C                  0.44427600    4.89967100    0.07606300
 H                 -2.20800700    2.15813300    0.07372400
 H                 -2.92255700    4.55052100    0.10120000
 H                 -1.15283800    6.34955800    0.10213800
 H                  1.24234500    5.64082800    0.07838400
 N                  0.84100600    3.61952000    0.05929500
 N                  0.28873800    1.31782800    0.03070100
 H                 -4.64642000    0.47841500   -2.53848900
 H                 -3.61091900   -0.27246700    3.73595500
 H                  1.92113100   -3.21930600    2.46494700
 H                  0.93863000   -2.36656400   -3.80549500
 C                  4.13540300    0.91536000    0.02308400
 C                  4.88708900    2.06872400    0.33149300
 C                  6.27575800    1.99245600    0.35179700
 C                  6.92158500    0.78321800    0.07634700
 C                  6.17304400   -0.35738300   -0.22755300
 C                  4.78254200   -0.30262000   -0.26194200
 H                  4.37303500    3.00022100    0.54496400
 H                  6.85560400    2.88029000    0.58690600
 H                  8.00635000    0.73058100    0.09767800
 H                  6.67445900   -1.29635600   -0.44378300
 H                  4.19734200   -1.18344100   -0.50430700
 N                  1.56693900    1.16939400    0.01921100
 C                  2.71908000    1.01717400    0.00023600

63
1-IN5A(2)   SCF Done:  E(RM06) = 

63
1-IN5A(4)   SCF Done:  E(RM06) =  -1927.828907
 C                  1.23479000    1.05737100    2.11322400
 C                  2.23720100    2.06343200    2.34049600
 C                  1.69735500    3.25510900    1.95807600
 C                  0.37329900    2.98151900    1.46692100
 N                  0.10575400    1.63136900    1.56567000
 H                  3.21849900    1.86621600    2.75158900
 H                  2.14729800    4.23899600    1.99187800
 C                 -1.73771100    3.66498700    0.40393200
 C                 -2.59156200    4.64619100   -0.20697800
 C                 -3.69451600    3.98758700   -0.66687400
 C                 -3.53607300    2.60355200   -0.31307900
 N                 -2.32613600    2.41810300    0.32694400
 H                 -2.36339000    5.70252300   -0.27118400
 H                 -4.55822800    4.39555500   -1.17640500
 C                 -4.43678800    0.33858000    0.01048500
 C                 -5.52357800   -0.60250800   -0.00468100
 C                 -5.11119400   -1.69901100    0.69270300
 C                 -3.76058300   -1.44692700    1.11557700
 N                 -3.36053700   -0.19683700    0.68915700
 H                 -6.48327200   -0.42385200   -0.47271900
 H                 -5.65957200   -2.60770400    0.90502900
 C                 -0.82919400   -3.08712500    2.87290700
 C                  0.40521700   -2.52478700    3.01048000
 C                  0.33228000   -1.20716500    2.44051900
 N                 -0.93089500   -0.98368800    1.93057000
 H                 -1.16250900   -4.06589600    3.19321500
 H                  1.29056800   -2.94357900    3.47094800
 C                  1.36185700   -0.27629700    2.47981000
 C                 -0.48782100    3.93487700    0.94362000
 C                 -1.65642000   -2.12868100    2.19127600
 C                 -2.97660700   -2.34539700    1.82444500
 C                 -4.50262200    1.62558400   -0.50518100
 Mn                -1.51449800    0.63345600    0.85514900
 C                  0.32917600    0.98426900   -1.59458400
 C                 -0.23882700    2.12803100   -2.21560600
 C                  0.56912100    3.10849200   -2.75923500
 C                  1.96362600    2.97175400   -2.69295600
 C                  2.46792800    1.83991000   -2.07924200
 H                 -1.31789000    2.18859100   -2.28364400
 H                  0.12121800    3.96878900   -3.25024000
 H                  2.63524400    3.71498700   -3.10905100
 H                  3.53732200    1.66986600   -1.99379900
 N                  1.68692000    0.87956200   -1.53684100
 H                 -0.14636900    4.96453600    0.92861500
 H                  2.31234900   -0.59336700    2.89462300
 H                 -3.42129300   -3.29886200    2.08844100
 H                 -5.41297400    1.91441800   -1.02026900
 C                 -1.24402500   -2.30358800   -1.48964800
 C                 -2.38277600   -1.89420400   -2.19675300
 C                 -3.34613000   -2.82680800   -2.58750900
 C                 -3.18602200   -4.17733400   -2.27208900
 C                 -2.05261400   -4.59335800   -1.56598400
 C                 -1.08733400   -3.66537400   -1.18143800
 H                 -2.49625300   -0.84533600   -2.44748400
 H                 -4.22003800   -2.49695000   -3.14367000
 H                 -3.93524800   -4.90297800   -2.57879100
 H                 -1.91882700   -5.64387200   -1.31995900
 H                 -0.19973600   -3.98320400   -0.64347400
 C                 -0.14780200   -1.32726500   -1.15806200
 N                  1.03737200   -1.78224200   -1.01503400
 Cu                 2.61043100   -0.77900700   -0.76295200
 N                 -0.53380600    0.02998900   -1.09102700
 I                  5.09042300   -0.76510000   -0.03962700

63
1-IN5A(6)   SCF Done:  E(RM06) =  -1927.881106
 C                 -1.23991600    1.02826600   -2.11708800
 C                 -2.25150400    2.02460100   -2.34701300
 C                 -1.72254500    3.22210300   -1.96787500
 C                 -0.39596500    2.96194600   -1.47600300
 N                 -0.11611800    1.61380000   -1.57098800
 H                 -3.23110200    1.81706300   -2.75703500
 H                 -2.18154200    4.20170100   -2.00417900
 C                  1.70908400    3.66772900   -0.41562600
 C                  2.55420900    4.65832900    0.19192100
 C                  3.66311400    4.01093600    0.65376600
 C                  3.51675800    2.62451600    0.30461400
 N                  2.30861600    2.42646800   -0.33507200
 H                  2.31670200    5.71278900    0.25290600
 H                  4.52313700    4.42821200    1.16199500
 C                  4.43673200    0.36571500   -0.00927100
 C                  5.53103500   -0.56658000    0.01163300
 C                  5.12822400   -1.66965100   -0.68092200
 C                  3.77613500   -1.43019200   -1.10668400
 N                  3.36567700   -0.18136900   -0.68692200
 H                  6.48863000   -0.37805500    0.48010800
 H                  5.68399400   -2.57498900   -0.88828300
 C                  0.86058100   -3.10070000   -2.86144200
 C                 -0.37820700   -2.54909200   -3.00290800
 C                 -0.31718800   -1.22898500   -2.43729100
 N                  0.94313500   -0.99311700   -1.92616000
 H                  1.20255600   -4.07779800   -3.17769100
 H                 -1.25935900   -2.97687300   -3.46317300
 C                 -1.35491700   -0.30746200   -2.48014800
 C                  0.45652300    3.92458600   -0.95584000
 C                  1.67872900   -2.13309900   -2.18190200
 C                  3.00009900   -2.33782400   -1.81273300
 C                  4.49142300    1.65532400    0.50092500
 Mn                 1.51316400    0.63350800   -0.85850200
 C                 -0.32892700    0.98788400    1.59873700
 C                  0.23626800    2.13272700    2.22006600
 C                 -0.57452500    3.11385600    2.75830700
 C                 -1.96865300    2.97621200    2.68564000
 C                 -2.46987800    1.84296200    2.07191600
 H                  1.31508100    2.19370900    2.29227000
 H                 -0.12946200    3.97540300    3.24968200
 H                 -2.64251000    3.71989400    3.09732900
 H                 -3.53883200    1.67222700    1.98236100
 N                 -1.68572000    0.88205600    1.53497600
 H                  0.10576900    4.95114500   -0.94383700
 H                 -2.30220700   -0.63407200   -2.89486700
 H                  3.45259800   -3.28880600   -2.07232700
 H                  5.39888400    1.95381500    1.01560600
 C                  1.24862300   -2.29923200    1.49667100
 C                  2.38882500   -1.88915200    2.20108500
 C                  3.35368400   -2.82104100    2.58981800
 C                  3.19361100   -4.17180200    2.27540200
 C                  2.05863200   -4.58862400    1.57231800
 C                  1.09202900   -3.66126200    1.18950400
 H                  2.50234500   -0.84011000    2.45106000
 H                  4.22883500   -2.49035100    3.14355000
 H                  3.94397800   -4.89692200    2.58057300
 H                  1.92469400   -5.63932200    1.32712000
 H                  0.20345300   -3.97978200    0.65361700
 C                  0.15176900   -1.32269900    1.16542400
 N                 -1.03264500   -1.78154300    1.01714200
 Cu                -2.60755500   -0.77959500    0.76385700
 N                  0.53738000    0.03243400    1.10207500
 I                 -5.08681300   -0.76964500    0.03902900

63
1-IN5A-iso(2)   SCF Done:  E(RM06) = 

63
1-IN5A-iso(4)   SCF Done:  E(RM06) =  -1927.831771
 C                 -1.95619300    3.14068400    0.95128000
 C                 -2.30589300    4.38665700    0.32282900
 C                 -3.12746900    4.08985400   -0.72416300
 C                 -3.30644800    2.66219200   -0.72645600
 N                 -2.57940000    2.09770100    0.29934500
 H                 -1.95263800    5.35688700    0.64765100
 H                 -3.59308300    4.76799200   -1.42790300
 C                 -4.45565200    0.62364700   -1.48764700
 C                 -5.47853900   -0.04372700   -2.24734500
 C                 -5.55168400   -1.32360500   -1.78203600
 C                 -4.55499600   -1.45702800   -0.75348900
 N                 -3.88916900   -0.25748100   -0.58851100
 H                 -6.07432700    0.42609600   -3.01952700
 H                 -6.21388300   -2.11848600   -2.10111200
 C                 -3.25807600   -2.78844700    0.86461500
 C                 -2.92157100   -4.02826900    1.51091900
 C                 -1.85591300   -3.77937600    2.32491100
 C                 -1.55122600   -2.37954900    2.20340300
 N                 -2.40718100   -1.79037000    1.29406100
 H                 -3.44037900   -4.96480300    1.35038400
 H                 -1.32751800   -4.46768700    2.97199300
 C                  0.45956800    0.36456900    3.88165500
 C                  0.28130500    1.69653400    3.65534400
 C                 -0.68793000    1.81874900    2.59764600
 N                 -1.11137700    0.56815400    2.20433600
 H                  1.11446900   -0.11543900    4.59732200
 H                  0.76589100    2.53264100    4.14284800
 C                 -1.09242700    3.01944800    2.03155400
 C                 -4.15228900    1.97463000   -1.58745000
 C                 -0.42089600   -0.33560500    2.98244500
 C                 -0.59479700   -1.71298700    2.95884100
 C                 -4.27143100   -2.63404400   -0.07312400
 Mn                -2.29525000    0.12094600    0.61800100
 C                 -0.14763200   -1.19349300   -1.45414400
 C                 -1.12786800   -2.08676000   -1.95978900
 C                 -0.74162100   -3.18731300   -2.69603900
 C                  0.62402200   -3.41290000   -2.94269100
 C                  1.52928900   -2.50870300   -2.42025100
 H                 -2.17087800   -1.87132600   -1.77396100
 H                 -1.49270800   -3.86555500   -3.09261900
 H                  0.96925700   -4.25903500   -3.52687800
 H                  2.59806400   -2.63095500   -2.57024100
 N                  1.16280100   -1.42694300   -1.69578200
 N                 -0.58404000   -0.09430200   -0.73301900
 H                 -4.67123900    2.55024500   -2.34679400
 H                 -0.67033000    3.93213700    2.43867800
 H                  0.01580300   -2.30700700    3.63061200
 H                 -4.86862600   -3.50771500   -0.31321600
 C                  2.09995600    2.44210900   -0.70740500
 C                  1.44305300    3.47894000   -1.40249000
 C                  2.04570400    4.72511400   -1.55320400
 C                  3.31667200    4.96231000   -1.01859600
 C                  3.98176200    3.94147000   -0.33472800
 C                  3.38350100    2.69056200   -0.18650200
 H                  0.45920600    3.28748900   -1.82013800
 H                  1.52745300    5.51338800   -2.09419600
 H                  3.78792500    5.93406700   -1.14226700
 H                  4.97117600    4.11683000    0.07953700
 H                  3.90598000    1.89462000    0.33752100
 C                  1.48869700    1.10656900   -0.55998000
 N                  0.21713100    0.97265900   -0.57670800
 Cu                 2.65160300   -0.52521300   -0.57968400
 I                  4.87973500   -1.58483400    0.13131300

63
1-IN5A-iso(6)   SCF Done:  E(RM06) =  -1927.831218
 C                 -2.08595000    3.17651300    0.77917500
 C                 -2.47119700    4.37168500    0.07671300
 C                 -3.25970400    3.98573000   -0.96654900
 C                 -3.38546100    2.55422000   -0.89123600
 N                 -2.65733200    2.07625000    0.17692100
 H                 -2.16206000    5.37158300    0.35303600
 H                 -3.73729300    4.60510000   -1.71501000
 C                 -4.45639000    0.43684500   -1.54250200
 C                 -5.45291600   -0.30534400   -2.26597700
 C                 -5.49581000   -1.55491700   -1.72050700
 C                 -4.50449800   -1.59590300   -0.67958600
 N                 -3.87363200   -0.37016000   -0.58590300
 H                 -6.05478300    0.09801100   -3.07029500
 H                 -6.13344400   -2.38618100   -1.99348200
 C                 -3.17425800   -2.78854600    1.01677500
 C                 -2.79730700   -3.97869800    1.73098500
 C                 -1.74083600   -3.64972900    2.52811800
 C                 -1.48326500   -2.24909700    2.32927600
 N                 -2.35765500   -1.74031000    1.38961200
 H                 -3.28438800   -4.93943800    1.62307900
 H                 -1.18991600   -4.28330900    3.21128500
 C                  0.41070600    0.65455500    3.86502500
 C                  0.18131100    1.96508300    3.56930000
 C                 -0.78433800    1.99375900    2.50216000
 N                 -1.15596100    0.70870200    2.17283400
 H                  1.07926000    0.23829500    4.60749200
 H                  0.62904300    2.84386900    4.01515000
 C                 -1.23125800    3.14687500    1.87248300
 C                 -4.19367500    1.78845500   -1.72130500
 C                 -0.43469100   -0.12548400    2.99929200
 C                 -0.55407400   -1.50824300    3.04810000
 C                 -4.18937600   -2.72112300    0.07117700
 Mn                -2.29975300    0.12954700    0.60062500
 C                 -0.12556100   -1.24476400   -1.41073800
 C                 -1.09689100   -2.16512000   -1.89042100
 C                 -0.70409200   -3.27166400   -2.61190700
 C                  0.66211400   -3.48235500   -2.87353000
 C                  1.55915600   -2.55818200   -2.37518500
 H                 -2.14069200   -1.96187900   -1.69662200
 H                 -1.45054100   -3.96715100   -2.98704600
 H                  1.01242700   -4.33364700   -3.44701700
 H                  2.62814100   -2.66845600   -2.53298700
 N                  1.18642700   -1.47056300   -1.66140400
 N                 -0.57521800   -0.13552700   -0.72239900
 H                 -4.72074100    2.30056700   -2.51959500
 H                 -0.84969700    4.09540700    2.23498900
 H                  0.07643600   -2.04101900    3.75213600
 H                 -4.75824300   -3.62551800   -0.11848500
 C                  2.09385800    2.42590100   -0.70317600
 C                  1.44676100    3.45993500   -1.41134700
 C                  2.04407100    4.71090000   -1.54476100
 C                  3.30029900    4.95599200   -0.98005700
 C                  3.95617200    3.93753000   -0.28378700
 C                  3.36360700    2.68196000   -0.15287400
 H                  0.47524300    3.26207600   -1.85398100
 H                  1.53305100    5.49661500   -2.09634200
 H                  3.76779500    5.93113400   -1.09066100
 H                  4.93457100    4.11828300    0.15378900
 H                  3.88039000    1.88877100    0.38092100
 C                  1.48339400    1.08754200   -0.57425300
 N                  0.21150500    0.95571100   -0.58030200
 Cu                 2.66552800   -0.52663300   -0.58820400
 I                  4.90438900   -1.56573600    0.12779400

13
2a   SCF Done:  E(RM06) =  -324.3316823
 C                 -1.48338200   -1.21186000   -0.00000200
 C                 -0.09065300   -1.21940600    0.00001700
 C                  0.60933900   -0.00004400   -0.00000100
 C                 -0.09061300    1.21938800    0.00000700
 C                 -1.48330900    1.21190400    0.00000700
 C                 -2.17937200    0.00002300   -0.00001300
 H                 -2.02590800   -2.15265600   -0.00001300
 H                  0.45882100   -2.15521900    0.00001100
 H                  0.45895500    2.15514700    0.00000300
 H                 -2.02583900    2.15269800    0.00000100
 H                 -3.26581400    0.00007400   -0.00001500
 C                  2.04337800   -0.00002600   -0.00000800
 N                  3.20677900    0.00001100   -0.00000400

14
2b   SCF Done:  E(RM06) =  -308.231219
 C                  0.59391200    0.00003100   -0.00000800
 C                 -0.11991400    1.21418500   -0.00001200
 C                 -1.51294900    1.20921800    0.00000900
 C                 -2.21335300   -0.00004400    0.00000400
 C                 -1.51288400   -1.20926800   -0.00000400
 C                 -0.11984800   -1.21416000    0.00000300
 H                  0.42763300    2.15183400   -0.00001100
 H                 -2.05343600    2.15194100    0.00002100
 H                 -3.30003700   -0.00007300    0.00001100
 H                 -2.05332200   -2.15202000    0.00000100
 H                  0.42774900   -2.15178000    0.00000300
 C                  2.02453800    0.00007800   -0.00000900
 C                  3.23522600    0.00006700    0.00000200
 H                  4.30304400   -0.00055100    0.00006100

64
2-TS3(2)   SCF Done:  E(RM06) = 

64
2-TS3(4)   SCF Done:  E(RM06) =  -1812.265247
 C                 -1.95580700    3.03206800    0.51618800
 C                 -1.93443200    4.28105000   -0.20898800
 C                 -2.14386200    3.97889700   -1.52171400
 C                 -2.29399800    2.54444700   -1.60167900
 N                 -2.17679100    1.98804500   -0.35011900
 H                 -1.77733000    5.25443300    0.23935000
 H                 -2.19341000    4.65485200   -2.36662200
 C                 -2.69444200    0.45383400   -2.88073400
 C                 -2.95867100   -0.25393600   -4.11147400
 C                 -3.06895400   -1.57519500   -3.79170200
 C                 -2.87139100   -1.67782500   -2.36479500
 N                 -2.64247300   -0.43149200   -1.82995900
 H                 -3.04920200    0.21015600   -5.08597200
 H                 -3.26837600   -2.41092900   -4.45135000
 C                 -2.73551800   -2.99265700   -0.26154200
 C                 -2.80207700   -4.23504600    0.47107100
 C                 -2.58004500   -3.93299200    1.78317400
 C                 -2.37748000   -2.50566900    1.85629200
 N                 -2.47031000   -1.95193400    0.60016400
 H                 -2.99858200   -5.20474300    0.03003000
 H                 -2.55819000   -4.60630200    2.63145700
 C                 -1.72762100    0.29677800    4.36682800
 C                 -1.62908200    1.61888700    4.04724700
 C                 -1.80538300    1.71782900    2.61719200
 N                 -2.00667600    0.46847300    2.07991900
 H                 -1.65079200   -0.16474200    5.34374800
 H                 -1.45484300    2.45827800    4.70929100
 C                 -1.77897400    2.90868500    1.89296600
 C                 -2.52826400    1.83409200   -2.77748500
 C                 -1.96446300   -0.41525600    3.13270800
 C                 -2.13319300   -1.79510000    3.03075600
 C                 -2.91257100   -2.86787200   -1.63954600
 Mn                -2.25230200    0.01256300    0.11506300
 C                  3.21130900    1.74235400   -0.00063400
 C                  4.57846800    1.66102100    0.31782200
 C                  5.34466300    2.81516600    0.21157200
 C                  4.73507200    4.00577500   -0.19423500
 C                  3.37034700    3.97587600   -0.47887500
 H                  5.00483300    0.71677000    0.63785100
 H                  6.40478100    2.78764500    0.44867700
 H                  5.29733000    4.92961000   -0.28527100
 H                  2.85184700    4.87991400   -0.79434200
 N                  2.61339600    2.87586800   -0.39577900
 N                  0.35120600   -0.18469900   -0.23862300
 N                  1.21793600    0.59585000   -0.06395800
 N                  2.47099400    0.55621900    0.08322700
 H                 -2.59519200    2.40909700   -3.69666800
 H                 -1.60833100    3.82380200    2.45277200
 H                 -2.08125400   -2.36806900    3.95225500
 H                 -3.10976900   -3.77959600   -2.19645500
 C                  4.57673400   -2.18465600   -1.52554500
 C                  5.93785200   -2.47636300   -1.49951000
 C                  6.56844100   -2.79185300   -0.29249300
 C                  5.82938100   -2.81725500    0.89468300
 C                  4.46719700   -2.52987000    0.88057100
 C                  3.82412200   -2.20897500   -0.33326000
 H                  4.08296800   -1.93557200   -2.45965100
 H                  6.50881200   -2.45641500   -2.42368500
 H                  7.63108000   -3.01802700   -0.27649900
 H                  6.31631500   -3.06417000    1.83414700
 H                  3.88868600   -2.54778700    1.79895900
 C                  2.42062800   -1.95919400   -0.36496300
 C                  1.18204700   -1.94811100   -0.42957000
 H                  0.26501800   -2.49017400   -0.55467500

64 
2-TS3(6)   SCF Done:  E(RM06) =  -1812.292435
 C                 -2.50293100    2.88737400   -0.74865200
 C                 -2.72379500    3.72818200   -1.90963300
 C                 -2.85402100    2.89690500   -2.98622600
 C                 -2.71335600    1.53990300   -2.49369900
 N                 -2.49267800    1.57668900   -1.14311700
 H                 -2.78200000    4.80996000   -1.89529000
 H                 -3.03870800    3.17076900   -4.01812100
 C                 -2.76108300   -0.96301500   -2.81942700
 C                 -2.96728500   -2.13860400   -3.64286400
 C                 -2.87247200   -3.22574800   -2.82005800
 C                 -2.60674100   -2.72496100   -1.48544300
 N                 -2.53333700   -1.35732600   -1.52719000
 H                 -3.17270400   -2.12756800   -4.70665100
 H                 -2.98522800   -4.27044900   -3.08448600
 C                 -2.29308900   -3.05819400    0.99688500
 C                 -2.24722200   -3.89646000    2.17925500
 C                 -2.10889700   -3.06344100    3.25386800
 C                 -2.06949100   -1.70841900    2.73875800
 N                 -2.16620100   -1.74695400    1.37280100
 H                 -2.32727100   -4.97700900    2.18276400
 H                 -2.05518000   -3.33487600    4.30146600
 C                 -2.02468600    1.97145900    3.91642300
 C                 -2.12772000    3.05661200    3.09232800
 C                 -2.20817800    2.55260900    1.73481500
 N                 -2.14389300    1.18491600    1.76242400
 H                 -1.95472600    1.96315900    4.99761200
 H                 -2.15795300    4.10275000    3.37267400
 C                 -2.35698800    3.33170100    0.57556600
 C                 -2.82088800    0.36901800   -3.26184300
 C                 -2.04054700    0.79360300    3.07036100
 C                 -1.99048300   -0.53863100    3.51249000
 C                 -2.47242900   -3.50476100   -0.32362600
 Mn                -1.97388000   -0.07602600    0.07036300
 C                  3.22852000    1.91005100   -0.02103000
 C                  4.59150300    1.86332500    0.31407200
 C                  5.32885700    3.03712100    0.20909500
 C                  4.69274200    4.20768100   -0.21172000
 C                  3.33217800    4.14185700   -0.51243400
 H                  5.03798100    0.93224300    0.64496500
 H                  6.38638200    3.03912500    0.45833700
 H                  5.23184400    5.14514400   -0.30270900
 H                  2.79465500    5.03007200   -0.83987700
 N                  2.60398500    3.02272800   -0.43042100
 N                  0.41432900   -0.08381300   -0.27896700
 N                  1.26847500    0.71075100   -0.09638400
 N                  2.51430000    0.70434200    0.06035900
 H                 -3.00688700    0.51034100   -4.32352500
 H                 -2.38906700    4.40791200    0.72457900
 H                 -1.91687500   -0.68200800    4.58753300
 H                 -2.55814400   -4.58024200   -0.45720700
 C                  4.71156500   -2.02685300   -1.47775200
 C                  6.07862200   -2.28246200   -1.41521700
 C                  6.68647700   -2.57023600   -0.18965000
 C                  5.91960500   -2.60470600    0.97958900
 C                  4.55125800   -2.35380600    0.92924900
 C                  3.93134100   -2.06061500   -0.30354600
 H                  4.23439700   -1.80007500   -2.42602700
 H                  6.67183900   -2.25666100   -2.32502900
 H                  7.75380200   -2.76879700   -0.14549700
 H                  6.38950500   -2.83074800    1.93277500
 H                  3.95035500   -2.37970500    1.83293200
 C                  2.52336100   -1.85002400   -0.37099100
 C                  1.28746200   -1.86119700   -0.45965000
 H                  0.37899800   -2.41364800   -0.60256000

67 
2-IN3B(4)   SCF Done:  E(RM06) =  -2960.145833
 C                 -2.14133200   -1.74490500    2.52152400
 C                 -1.91992900   -1.80747900    3.94721500
 C                 -1.93208600   -0.52285000    4.40529800
 C                 -2.15917400    0.32791300    3.26027200
 N                 -2.27950800   -0.43611300    2.12303400
 H                 -1.77712700   -2.72106500    4.51102900
 H                 -1.80472100   -0.17216200    5.42228900
 C                 -2.49151000    2.56012900    2.22186900
 C                 -2.61678600    3.99569400    2.30267100
 C                 -2.85483600    4.44508900    1.03567200
 C                 -2.87535700    3.28500300    0.17686700
 N                 -2.64647700    2.14719000    0.91800300
 H                 -2.54120900    4.57418400    3.21552100
 H                 -3.01228500    5.46455400    0.70467200
 C                 -3.13163000    2.20840500   -2.04887900
 C                 -3.36743000    2.26716000   -3.47270400
 C                 -3.33673800    0.98305000   -3.93121800
 C                 -3.08580600    0.13616100   -2.78867400
 N                 -2.95770600    0.90218100   -1.65396100
 H                 -3.53587500    3.17688600   -4.03616900
 H                 -3.47294800    0.62883500   -4.94563800
 C                 -2.72924800   -3.53814200   -1.81565600
 C                 -2.50712600   -3.98857400   -0.54818300
 C                 -2.43157900   -2.82254700    0.30228700
 N                 -2.60434500   -1.68116400   -0.44601400
 H                 -2.83272100   -4.11742600   -2.72454600
 H                 -2.39164100   -5.01016000   -0.20879600
 C                 -2.21066200   -2.85355300    1.67866500
 C                 -2.25319600    1.71794500    3.30769700
 C                 -2.78951700   -2.09666900   -1.74371900
 C                 -3.00355400   -1.25450600   -2.83313100
 C                 -3.08976500    3.31543300   -1.20172300
 Mn                -2.55309600    0.23317500    0.22385100
 C                  3.52715300   -0.27951100    0.32618200
 C                  4.63886700    0.36904200    0.85902600
 C                  5.77430700   -0.40175800    1.10619300
 C                  5.75486300   -1.76953600    0.83772000
 C                  4.58085600   -2.33014200    0.34363100
 H                  4.61788400    1.42590800    1.08634600
 H                  6.66077600    0.06912100    1.51957600
 H                  6.62012200   -2.39610500    1.02311500
 H                  4.48784900   -3.39411600    0.15346500
 N                  3.48955000   -1.59387100    0.08641600
 N                  0.15401000    0.48440500   -0.11040700
 N                  1.15463300   -0.32470800    0.06531600
 N                  2.30634700    0.40375200    0.04057900
 H                 -2.14599500    2.18691700    4.28186900
 H                 -2.07522600   -3.82977100    2.13411600
 H                 -3.12130600   -1.72566200   -3.80443300
 H                 -3.25038700    4.28973500   -1.65496200
 C                  2.78607400    4.00970100    0.41056500
 C                  3.63047300    5.10287600    0.21548700
 C                  4.64519700    5.04296100   -0.74171600
 C                  4.81262100    3.88729700   -1.50981900
 C                  3.97332900    2.79087300   -1.32072400
 C                  2.95676400    2.84262300   -0.35148300
 H                  1.99862300    4.05267600    1.15759000
 H                  3.49358900    6.00032200    0.81189500
 H                  5.30053200    5.89593100   -0.89390400
 H                  5.59119700    3.84243800   -2.26599200
 H                  4.09105000    1.90447200   -1.93697900
 C                  2.01185900    1.72613900   -0.17397800
 C                  0.62893500    1.74183800   -0.25399800
 H                 -0.02800500    2.57846700   -0.43511400
 Zn                 1.51867500   -2.50251100   -0.43152600
 Cl                 1.56549500   -4.33393700    0.95399300
 Cl                 1.39422400   -2.54021900   -2.72255900

67 
2-IN3B(6)   SCF Done:  E(RM06) =  -2960.152249
 C                 -1.86748900   -1.96138200    2.45764900
 C                 -1.51761300   -2.13247000    3.85486700
 C                 -1.45333500   -0.88317100    4.40647500
 C                 -1.76227300    0.06311100    3.35155300
 N                 -1.99298200   -0.62444000    2.18970200
 H                 -1.35699700   -3.08493400    4.34540700
 H                 -1.23283300   -0.62245500    5.43490900
 C                 -2.22118100    2.40497900    2.52631800
 C                 -2.38991800    3.82742600    2.75049200
 C                 -2.80204400    4.37352500    1.56647900
 C                 -2.88940800    3.28994200    0.60721200
 N                 -2.51474800    2.12145300    1.21806200
 H                 -2.23380800    4.33422300    3.69556200
 H                 -3.04471700    5.40985200    1.36260400
 C                 -3.49441900    2.37292600   -1.66541100
 C                 -4.01452200    2.52656800   -3.01074300
 C                 -4.06993000    1.27771500   -3.56207300
 C                 -3.58435000    0.34891000   -2.55949400
 N                 -3.23346200    1.04839800   -1.43547700
 H                 -4.31013100    3.46557200   -3.46344200
 H                 -4.41849000    1.00291300   -4.55040600
 C                 -3.16745600   -3.43566400   -1.89933900
 C                 -2.76624400   -3.98238200   -0.71326400
 C                 -2.48658900   -2.88034400    0.18819100
 N                 -2.70947800   -1.69863100   -0.46871400
 H                 -3.46440000   -3.95511100   -2.80228100
 H                 -2.66919500   -5.03172800   -0.46343700
 C                 -2.08077500   -2.99489600    1.52903500
 C                 -1.85113300    1.45760600    3.49615100
 C                 -3.13753400   -1.99463900   -1.73518600
 C                 -3.51969100   -1.04738100   -2.69873400
 C                 -3.31495600    3.40401400   -0.72796100
 Mn                -2.26246700    0.23126100    0.26949300
 C                  3.42576400   -0.27956100    0.44671900
 C                  4.49086800    0.36797600    1.06555000
 C                  5.58564300   -0.41354600    1.43620900
 C                  5.56799600   -1.78749000    1.19915700
 C                  4.43993900   -2.34428600    0.60235600
 H                  4.46513000    1.43103800    1.26380500
 H                  6.43722800    0.05335800    1.92120600
 H                  6.40101600   -2.42127100    1.48205800
 H                  4.34702700   -3.40997300    0.41991200
 N                  3.39198800   -1.59661600    0.22534000
 N                  0.11380600    0.54344100   -0.21954200
 N                  1.07363500   -0.28546900    0.07909800
 N                  2.24199400    0.40924800    0.04207800
 H                 -1.64952600    1.84754300    4.49088800
 H                 -1.93739700   -4.00679500    1.89775200
 H                 -3.83515200   -1.44579100   -3.65946600
 H                 -3.57508500    4.40522100   -1.06248700
 C                  2.84576200    4.02652500    0.01040100
 C                  3.75748500    5.04603500   -0.26373900
 C                  4.83730900    4.81043900   -1.11735400
 C                  5.00305400    3.55268700   -1.70359300
 C                  4.09759200    2.52838800   -1.43466700
 C                  3.01464400    2.75829100   -0.56778800
 H                  2.00811200    4.20667500    0.67812600
 H                  3.62286900    6.02347600    0.19035100
 H                  5.54489800    5.60654400   -1.33103200
 H                  5.83242600    3.37043700   -2.38087600
 H                  4.21267000    1.56080500   -1.91425800
 C                  2.01166200    1.71125400   -0.31656000
 C                  0.63431400    1.76714900   -0.45908300
 H                  0.01624500    2.60449100   -0.74474800
 Zn                 1.53891500   -2.42204600   -0.66196900
 Cl                 1.55869800   -4.54158000    0.20237500
 Cl                 1.65965700   -1.84403600   -2.87656300

67
2-TS3B(2)   SCF Done:  E(RM06) =  -2959.953383
 C                 -2.72028200    2.92366900    1.03173000
 C                 -3.08955400    4.20057800    0.47744700
 C                 -3.66480700    3.95538500   -0.73416600
 C                 -3.65560600    2.52745600   -0.92026900
 N                 -3.07935500    1.90655700    0.17043300
 H                 -2.92580900    5.15364000    0.96474100
 H                 -4.07158000    4.66639400   -1.44241500
 C                 -4.24294900    0.49726200   -2.19011300
 C                 -4.87273600   -0.16212700   -3.30391200
 C                 -4.78562700   -1.50296300   -3.07142600
 C                 -4.09167100   -1.66512000   -1.82059300
 N                 -3.76041300   -0.43270800   -1.29232700
 H                 -5.33226800    0.34694300   -4.14184800
 H                 -5.15793200   -2.31722500   -3.68035700
 C                 -3.12087800   -3.05629200   -0.03160100
 C                 -2.80706600   -4.33485900    0.55313900
 C                 -2.12184500   -4.08399900    1.70397500
 C                 -2.02545100   -2.65119700    1.82814700
 N                 -2.64273800   -2.03426100    0.76219200
 H                 -3.08320700   -5.29140600    0.12751900
 H                 -1.72395600   -4.79243400    2.41967700
 C                 -0.80553300    0.03581700    4.21614100
 C                 -1.00875400    1.37167900    4.04533200
 C                 -1.69374100    1.53276000    2.78823300
 N                 -1.91152600    0.30504700    2.20004700
 H                 -0.31989000   -0.47187200    5.03961300
 H                 -0.72289300    2.18509700    4.70001100
 C                 -2.07390300    2.75387300    2.24915400
 C                 -4.17726900    1.87591700   -2.02895300
 C                 -1.37288900   -0.62279800    3.06760800
 C                 -1.41153200   -1.99804200    2.88989300
 C                 -3.79635500   -2.88908600   -1.23324300
 Mn                -2.62197600   -0.04229100    0.34867400
 C                  1.72146800    2.17741700   -0.70101800
 C                  1.03696700    3.39660900   -0.88799200
 C                  1.76048300    4.57592100   -0.95292600
 C                  3.15770800    4.54239000   -0.85541600
 C                  3.76590600    3.31076600   -0.67839800
 H                 -0.04100700    3.38719500   -0.99148700
 H                  1.24281800    5.52046300   -1.09664300
 H                  3.75736000    5.44340100   -0.91995600
 H                  4.84499200    3.21483600   -0.60597200
 N                  3.06854900    2.15972900   -0.59155800
 N                 -0.95093900    0.04859700   -0.51288200
 N                 -0.12935700    0.96225600   -0.38614800
 N                  1.12944500    0.91903500   -0.68727800
 H                 -4.60022100    2.49121800   -2.81714700
 H                 -1.84389300    3.64686500    2.82206600
 H                 -0.95095500   -2.61328300    3.65641200
 H                 -4.11399800   -3.78515500   -1.75758000
 C                  3.08811600   -2.33656800   -1.86420600
 C                  4.28784000   -2.98108000   -1.57485200
 C                  4.33611000   -3.97236600   -0.58799400
 C                  3.17590100   -4.31882000    0.11248600
 C                  1.97110900   -3.68218400   -0.16318500
 C                  1.90817700   -2.67765100   -1.15854000
 H                  3.04350400   -1.57745700   -2.63966100
 H                  5.18789800   -2.70328500   -2.11383100
 H                  5.27616600   -4.46795300   -0.36352400
 H                  3.21419800   -5.08491900    0.88188200
 H                  1.06876700   -3.94550800    0.37910400
 C                  0.67950100   -2.05642700   -1.46244400
 C                 -0.41807600   -1.51769600   -1.66322800
 H                 -1.33202100   -1.50536400   -2.22273500
 Zn                 4.13601500    0.43219000   -0.00173600
 Cl                 6.01330900    0.40905800   -1.31899800
 Cl                 4.00966900   -0.13009900    2.20295000

67
2-TS3B(4)   SCF Done:  E(RM06) =  -2960.005058
 C                  1.86316300   -3.08408500   -0.92058600
 C                  1.36495100   -3.85976200   -2.02495000
 C                  1.34789900   -3.03922400   -3.11302700
 C                  1.84791200   -1.76097900   -2.68361000
 N                  2.16081900   -1.80518100   -1.34078000
 H                  1.06069300   -4.89647800   -1.95940900
 H                  1.02569700   -3.26317500   -4.12156100
 C                  2.55535900    0.55589600   -3.12732900
 C                  2.81942500    1.65241600   -4.01966800
 C                  3.39048000    2.64348600   -3.27811100
 C                  3.46700200    2.16571400   -1.92314000
 N                  2.95184900    0.88605500   -1.84628700
 H                  2.59605400    1.64714800   -5.07872700
 H                  3.72943300    3.61822500   -3.60489200
 C                  4.02004100    2.45164900    0.46163300
 C                  4.51252400    3.22881800    1.56625200
 C                  4.39533000    2.45466600    2.68294000
 C                  3.84071300    1.19543700    2.26626100
 N                  3.61193700    1.20997500    0.90550600
 H                  4.89560800    4.23792400    1.48399200
 H                  4.66728100    2.69822800    3.70207200
 C                  3.00975300   -2.26896700    3.57285500
 C                  2.57324100   -3.30513900    2.80113800
 C                  2.44684700   -2.80613500    1.45745900
 N                  2.81367700   -1.47705300    1.41478500
 H                  3.22428000   -2.26344100    4.63399100
 H                  2.35400100   -4.32215900    3.10060100
 C                  2.00118300   -3.55611700    0.37733600
 C                  2.01606000   -0.66248500   -3.51493500
 C                  3.16235200   -1.13201400    2.70432100
 C                  3.61804000    0.11471100    3.10949700
 C                  3.96103400    2.89807100   -0.85209600
 Mn                 2.69072400   -0.23612700   -0.17976000
 C                 -2.12888200   -1.36675000    1.20324200
 C                 -1.67119400   -2.12079800    2.30340900
 C                 -2.52159600   -3.06131600    2.86323500
 C                 -3.81299800   -3.24314400    2.34526700
 C                 -4.19539600   -2.46842700    1.26113200
 H                 -0.67998000   -1.93784000    2.70072400
 H                 -2.19040300   -3.64651900    3.71730600
 H                 -4.50238300   -3.96104000    2.77556400
 H                 -5.17904600   -2.54792800    0.80882600
 N                 -3.36848700   -1.56734000    0.70221300
 N                  0.66343600    0.36499700    0.20602700
 N                 -0.16303200   -0.43523000    0.61899900
 N                 -1.46692200   -0.34219700    0.55160500
 H                  1.72487000   -0.77354900   -4.55387800
 H                  1.73137800   -4.59025100    0.56449700
 H                  3.85213900    0.24473100    4.16105300
 H                  4.32273900    3.90047100   -1.05624200
 C                 -3.42755500    3.09679100    0.02696900
 C                 -4.61273100    3.52120900    0.62035400
 C                 -4.62464700    3.93514800    1.95641800
 C                 -3.43906100    3.92188600    2.69950600
 C                 -2.24957100    3.49113500    2.12156600
 C                 -2.22428300    3.06497500    0.77241900
 H                 -3.41100700    2.80165700   -1.01859700
 H                 -5.52942500    3.52708700    0.03786000
 H                 -5.55206800    4.26638800    2.41519300
 H                 -3.44476600    4.24519100    3.73721700
 H                 -1.32982200    3.47333700    2.69857500
 C                 -1.01939800    2.63877700    0.17183400
 C                  0.03138800    2.18930700   -0.31181000
 H                  0.88368600    2.40302100   -0.92662400
 Zn                -3.69410800   -0.40296300   -1.02382000
 Cl                -2.52957100   -0.37310500   -2.99412500
 Cl                -6.00108000   -0.19252100   -1.06164500

67
2-TS3B(6)   SCF Done:  E(RM06) =  -2960.012930
 C                  3.26602900    2.95551000    0.72958600
 C                  3.49535800    3.80448300    1.88285100
 C                  3.70079700    2.97912200    2.95232300
 C                  3.59847100    1.61756800    2.46386400
 N                  3.32422600    1.64470800    1.12169000
 H                  3.51147600    4.88772900    1.86835000
 H                  3.91393500    3.26039400    3.97659200
 C                  3.77337400   -0.88016500    2.78491400
 C                  4.09298500   -2.04286200    3.58864500
 C                  4.02099100   -3.13223900    2.76574400
 C                  3.65493400   -2.64748300    1.44988800
 N                  3.49380900   -1.28522100    1.50491300
 H                  4.35584700   -2.02211600    4.63941000
 H                  4.21348000   -4.16809000    3.01811300
 C                  3.24980600   -2.99199100   -1.01706100
 C                  3.18324500   -3.83224400   -2.19694600
 C                  2.95386800   -3.00774300   -3.26228400
 C                  2.88114400   -1.65518400   -2.74450600
 N                  3.04843600   -1.68782100   -1.38514900
 H                  3.31065900   -4.90808500   -2.20540700
 H                  2.85967100   -3.28231600   -4.30608400
 C                  2.62136300    2.01821100   -3.91344900
 C                  2.71948800    3.10790400   -3.09452000
 C                  2.88322400    2.60964600   -1.74253500
 N                  2.87192800    1.24002800   -1.76760200
 H                  2.50218500    2.00601900   -4.99014700
 H                  2.69763600    4.15373300   -3.37681500
 C                  3.04794000    3.39431200   -0.58787600
 C                  3.79031000    0.45373800    3.22572100
 C                  2.72481800    0.84295100   -3.07068200
 C                  2.71200600   -0.49037500   -3.51149600
 C                  3.51429000   -3.42950600    0.29129200
 Mn                 2.86034100   -0.02910700   -0.08274300
 C                 -2.09418300    2.18266300   -0.03893600
 C                 -1.27757700    3.29819200   -0.29503400
 C                 -1.88087600    4.52461800   -0.52640600
 C                 -3.27675300    4.63289000   -0.49995800
 C                 -4.01320000    3.48968100   -0.23833700
 H                 -0.19955800    3.18610300   -0.30824900
 H                 -1.26615200    5.39727000   -0.72743400
 H                 -3.77889300    5.57714500   -0.67730700
 H                 -5.09820700    3.50874100   -0.20787700
 N                 -3.43646900    2.29310300   -0.01096400
 N                  0.45295900   -0.08923600    0.35291900
 N                 -0.37908200    0.73587100    0.17245700
 N                 -1.64442900    0.88099300    0.21458400
 H                  4.02007600    0.60467800    4.27732300
 H                  3.04019200    4.47113300   -0.73725300
 H                  2.59210300   -0.63749300   -4.58173500
 H                  3.66549900   -4.49867700    0.41601100
 C                 -3.47315100   -2.89923200    1.11929100
 C                 -4.64899900   -3.51934200    0.71595700
 C                 -4.74417600   -4.08159200   -0.56247100
 C                 -3.65829900   -4.03039700   -1.44409800
 C                 -2.47341400   -3.41930000   -1.05548200
 C                 -2.36865300   -2.84191800    0.23392900
 H                 -3.39115900   -2.45730100    2.10647700
 H                 -5.49618000   -3.55651600    1.39356600
 H                 -5.66994000   -4.55622400   -0.87443900
 H                 -3.74163200   -4.46474600   -2.43570200
 H                 -1.62261100   -3.37432500   -1.72791400
 C                 -1.14964800   -2.27802500    0.65127600
 C                 -0.04797300   -1.80477000    0.97809300
 H                  0.87787100   -2.03118100    1.47634900
 Zn                -4.58566200    0.56414800    0.36937600
 Cl                -5.16153300    0.24169600    2.54957800
 Cl                -5.66316300   -0.06418800   -1.52818200

64
2-IN4B(4)   SCF Done:  E(RM06) =  -2960.108559
 C                 -2.26107600   -3.10207200   -1.50783500
 C                 -1.59574900   -4.37369400   -1.49774600
 C                 -1.16384100   -4.58735200   -0.21505900
 C                 -1.56276400   -3.44513200    0.55602200
 N                 -2.23343800   -2.54806100   -0.24636200
 H                 -1.48742400   -5.02102700   -2.35948900
 H                 -0.62954500   -5.44270800    0.18001500
 C                 -1.67251000   -2.16529500    2.66758000
 C                 -1.38517200   -2.00105200    4.07755200
 C                 -1.90875300   -0.80670700    4.45284000
 C                 -2.52529300   -0.22656300    3.27781900
 N                 -2.36942800   -1.06972600    2.19441400
 H                 -0.84743400   -2.72158500    4.68115000
 H                 -1.89242100   -0.33964400    5.42966900
 C                 -3.80151900    1.56184900    2.14507900
 C                 -4.50235600    2.81361200    2.14445400
 C                 -4.96600400    3.01139000    0.87165200
 C                 -4.54585700    1.88157100    0.09300200
 N                 -3.83404200    1.00396600    0.88435400
 H                 -4.62346700    3.45370500    3.00949700
 H                 -5.54354500    3.84422500    0.48989100
 C                 -4.68705500    0.45664600   -3.43776300
 C                 -4.13645000   -0.72371400   -3.82052100
 C                 -3.51034200   -1.29894400   -2.64859500
 N                 -3.67872000   -0.46188200   -1.56128300
 H                 -5.24097200    1.16868100   -4.03691800
 H                 -4.14403400   -1.18534500   -4.80018100
 C                 -2.85316100   -2.51720900   -2.62870900
 C                 -1.30172000   -3.26626900    1.91551000
 C                 -4.40297600    0.61923600   -2.02747900
 C                 -4.80802600    1.70245100   -1.26597400
 C                 -3.18412200    0.99087400    3.25870300
 Mn                -3.00622000   -0.75712700    0.31300000
 C                  3.00030200   -1.43564500   -0.93500200
 C                  2.50545400   -2.66972300   -1.36129600
 C                  3.40011500   -3.72464400   -1.49682600
 C                  4.75438700   -3.51572500   -1.22746700
 C                  5.15660600   -2.25856200   -0.80248500
 H                  1.45001800   -2.77660900   -1.57737000
 H                  3.04364900   -4.69599300   -1.82498500
 H                  5.48537300   -4.30911900   -1.33547200
 H                  6.19709900   -2.05648100   -0.56826800
 N                  4.29556300   -1.23057700   -0.63806700
 N                  0.22827300    0.56969200   -0.37154700
 N                  0.82671700   -0.57510500   -0.40990500
 N                  2.11529600   -0.34517400   -0.80012200
 H                 -0.75906600   -4.05734300    2.42426000
 H                 -2.80168400   -3.07036100   -3.56190100
 H                 -5.37696300    2.47963000   -1.76733500
 H                 -3.23181600    1.54632600    4.19047200
 C                  2.31338100    0.98948000   -1.01745900
 C                  1.09518800    1.57650700   -0.73490600
 H                  3.24013000    1.38881800   -1.40238300
 C                  0.68904000    2.98592300   -0.78511000
 C                 -0.64132600    3.34354100   -0.51219400
 C                  1.61661600    3.99380800   -1.09876300
 C                 -1.03270000    4.68046300   -0.55453600
 H                 -1.36000900    2.56983100   -0.26494700
 C                  1.21930800    5.32847400   -1.14173300
 H                  2.65360900    3.74022700   -1.30244500
 C                 -0.10652200    5.67710900   -0.87052300
 H                 -2.06490600    4.94032200   -0.33664900
 H                  1.94841500    6.09704400   -1.38310100
 H                 -0.41358900    6.71906900   -0.90184800
 Zn                 5.13811500    0.46157100    0.40961400
 Cl                 6.04695300    2.11373100   -0.86264400
 Cl                 5.17589800    0.14742400    2.64565300

64
2-IN4B(6)   SCF Done:  E(RM06) =  -2960.145036
 C                 -4.77238200    0.66082000   -0.78847100
 C                 -5.71973800    0.51390900   -1.87585400
 C                 -5.41498300   -0.65462200   -2.51529500
 C                 -4.28057200   -1.23307100   -1.82252100
 N                 -3.90295200   -0.39871400   -0.80259600
 H                 -6.52377200    1.20441700   -2.10127400
 H                 -5.92317900   -1.10003400   -3.36227000
 C                 -2.70613300   -3.15054600   -1.37354200
 C                 -2.21882200   -4.49058900   -1.63980000
 C                 -1.31152000   -4.78561300   -0.66085200
 C                 -1.23424500   -3.62650100    0.20775700
 N                 -2.07808500   -2.65684700   -0.26254400
 H                 -2.54896000   -5.12486500   -2.45411600
 H                 -0.76084200   -5.70877200   -0.52218400
 C                 -0.37274600   -2.44598500    2.26266100
 C                  0.42217800   -2.40303200    3.47581300
 C                  0.16522700   -1.20455400    4.07898000
 C                 -0.79340500   -0.50773300    3.24220800
 N                 -1.07836400   -1.27826000    2.14763200
 H                  1.07718300   -3.19329500    3.82286400
 H                  0.57144500   -0.82846500    5.01017800
 C                 -3.05789800    2.61516900    3.21521700
 C                 -4.01472800    2.88040700    2.27713200
 C                 -3.93288200    1.83023500    1.28038600
 N                 -2.93130500    0.96120100    1.62354300
 H                 -2.83353000    3.17680300    4.11419200
 H                 -4.72190900    3.70122300    2.26264100
 C                 -4.76574600    1.69833600    0.15807200
 C                 -3.70352600   -2.48191600   -2.10223200
 C                 -2.38760500    1.39678900    2.80387100
 C                 -1.38210500    0.73505300    3.52746500
 C                 -0.44019500   -3.51993600    1.36161900
 Mn                -2.17149400   -0.63595500    0.43076400
 C                  2.94938000   -1.29918600   -1.33228000
 C                  2.75048800   -2.57774000   -1.84711800
 C                  3.85072000   -3.42777000   -1.92305900
 C                  5.09904600   -2.96969000   -1.50108400
 C                  5.19758200   -1.68164800   -0.98977300
 H                  1.76231100   -2.87906100   -2.17260000
 H                  3.73354700   -4.43174600   -2.31861300
 H                  5.98138000   -3.59754900   -1.55444900
 H                  6.14451200   -1.29387100   -0.62885400
 N                  4.13671000   -0.85511000   -0.89068000
 N                 -0.17054700    0.13645700   -0.84300500
 N                  0.64886600   -0.87521800   -0.84830100
 N                  1.85169100   -0.40572200   -1.24101700
 H                 -4.11639800   -3.01911300   -2.95258600
 H                 -5.52311600    2.46765000    0.03102900
 H                 -1.05609700    1.21943800    4.44447200
 H                  0.17388500   -4.38439700    1.60191900
 C                  1.79123500    0.93225400   -1.50402700
 C                  0.47906900    1.28226700   -1.24730700
 H                  2.62717700    1.49032200   -1.89982900
 C                 -0.17074800    2.59031100   -1.39429800
 C                 -1.55167400    2.68086200   -1.62931800
 C                  0.59252600    3.76853900   -1.32704500
 C                 -2.15518000    3.92743400   -1.78866200
 H                 -2.14813300    1.77694700   -1.69695700
 C                 -0.01549500    5.01094100   -1.49232000
 H                  1.65958500    3.71701900   -1.12835300
 C                 -1.39113500    5.09433700   -1.72294100
 H                 -3.22507000    3.98304600   -1.96717200
 H                  0.58530800    5.91406900   -1.43209000
 H                 -1.86474700    6.06423800   -1.84823200
 Zn                 4.49633400    0.97237500    0.26161800
 Cl                 5.06258100    2.75191800   -1.03864100
 Cl                 4.81804900    0.43831200    2.41941200

67
2-TS4B(2)   SCF Done:  E(RM06) =  -2959.893852
 C                  0.20782600   -1.31539500    2.39819300
 C                  1.02490600   -0.64995500    3.38589000
 C                  0.36953600    0.49481700    3.73169100
 C                 -0.84872800    0.53081300    2.95789300
 N                 -0.92760900   -0.57838700    2.14690100
 H                  1.97567400   -1.01561000    3.75358800
 H                  0.67401800    1.25163900    4.44392500
 C                 -2.98910900    1.59647400    2.29892800
 C                 -3.97188600    2.64848400    2.40373100
 C                 -4.97354600    2.34159700    1.53137000
 C                 -4.60467200    1.10223200    0.88988400
 N                 -3.39330900    0.66219400    1.37274300
 H                 -3.89330300    3.50521400    3.06151400
 H                 -5.88186200    2.89623400    1.33039500
 C                 -5.02638400   -0.73742600   -0.71907700
 C                 -5.82927700   -1.38838300   -1.72590400
 C                 -5.16446100   -2.52247600   -2.09001700
 C                 -3.95420000   -2.56814200   -1.30563500
 N                 -3.88553500   -1.46947400   -0.47790200
 H                 -6.77769800   -1.01859800   -2.09605400
 H                 -5.45890500   -3.26822200   -2.81826700
 C                 -0.87369700   -4.73014100   -0.68672700
 C                  0.11515500   -4.43688200    0.20737300
 C                 -0.23820600   -3.18176300    0.82524000
 N                 -1.43007400   -2.72157300    0.31185300
 H                 -0.95846500   -5.59442800   -1.33422200
 H                  1.00302800   -5.01231400    0.43944700
 C                  0.52752200   -2.52667300    1.78885400
 C                 -1.80571000    1.54046900    3.03111000
 C                 -1.83505700   -3.65673300   -0.61431600
 C                 -3.00260300   -3.58329200   -1.37144900
 C                 -5.36373000    0.45527300   -0.08239400
 Mn                -2.40099300   -1.01712200    0.82726600
 C                  3.00596700   -0.97256000   -1.39028500
 C                  2.65136000   -2.12058800   -2.12013700
 C                  3.64550500   -3.02311900   -2.46598900
 C                  4.97220200   -2.76936400   -2.09901500
 C                  5.24174600   -1.61994800   -1.37441100
 H                  1.61580400   -2.28295500   -2.39691300
 H                  3.39032100   -3.91694700   -3.02762900
 H                  5.77525600   -3.44914700   -2.35978700
 H                  6.24981000   -1.38435500   -1.04789900
 N                  4.28111400   -0.74349800   -1.01444100
 N                 -0.11405900    0.41950600   -1.16886200
 N                  0.86346000   -0.21488700   -1.06283100
 N                  2.11660900    0.03728800   -1.02579000
 H                 -1.61295200    2.35534700    3.72287800
 H                  1.45363100   -3.00429300    2.09548500
 H                 -3.19216200   -4.39470500   -2.06850200
 H                 -6.30181800    0.92141800   -0.36963400
 C                  1.75410500    2.28654300   -1.55117600
 C                  0.51375200    2.35381400   -1.56554400
 H                  2.81133900    2.46246400   -1.57017000
 C                 -0.70984600    3.12383400   -1.70338900
 C                 -1.91929300    2.56127500   -2.14222000
 C                 -0.65750100    4.50316200   -1.41976400
 C                 -3.04798200    3.36491400   -2.30043100
 H                 -1.97431700    1.50156900   -2.36151900
 C                 -1.79119100    5.29630000   -1.57352400
 H                  0.27644000    4.93890200   -1.07821400
 C                 -2.98999300    4.73045200   -2.01635100
 H                 -3.97673800    2.91667700   -2.64204800
 H                 -1.73724100    6.35799200   -1.34845900
 H                 -3.87353800    5.35128700   -2.13786300
 Zn                 4.78555800    0.84944600    0.29825500
 Cl                 5.37079700    0.04930600    2.33533400
 Cl                 5.19994000    2.85208500   -0.69918600

67
2-TS4B(4)   SCF Done:  E(RM06) =  -2959.979452
 C                 -0.43232500    1.82101500    2.18150900
 C                 -1.37595000    1.33793700    3.15024400
 C                 -0.86910900    0.16974600    3.65074700
 C                  0.38462900   -0.06028500    2.99006700
 N                  0.63677300    0.95431000    2.09165300
 H                 -2.30664900    1.82750100    3.40796200
 H                 -1.30234300   -0.47991000    4.40082000
 C                  2.44004600   -1.37712200    2.60169600
 C                  3.30446300   -2.50528200    2.87865600
 C                  4.39002500   -2.38029900    2.07393000
 C                  4.20167400   -1.17586000    1.29261500
 N                  3.00497600   -0.57309400    1.63017100
 H                  3.08535100   -3.28146400    3.60120800
 H                  5.25059500   -3.03289100    1.99543100
 C                  4.93188900    0.44076100   -0.42952000
 C                  5.86050500    0.90645800   -1.41970100
 C                  5.33902400    2.05673200   -1.94648600
 C                  4.09257000    2.29594400   -1.27656600
 N                  3.85576600    1.29884200   -0.35412900
 H                  6.79106400    0.41420400   -1.67381400
 H                  5.75853200    2.69213300   -2.71658000
 C                  1.20591200    4.77700100   -1.11465100
 C                  0.13687400    4.67138900   -0.28269600
 C                  0.31632700    3.45826500    0.48579300
 N                  1.49423300    2.83414300    0.11917300
 H                  1.42549400    5.55482600   -1.83563900
 H                 -0.70538100    5.34412700   -0.17734500
 C                 -0.57816800    2.99095900    1.43597400
 C                  1.22660900   -1.14681600    3.22797300
 C                  2.05366700    3.63154200   -0.86244800
 C                  3.25061900    3.38236200   -1.51429400
 C                  5.09475200   -0.71017300    0.34243500
 Mn                 2.24355500    1.12233400    0.86601900
 C                 -2.84760600    0.83128100   -1.51329000
 C                 -2.50557700    1.94835100   -2.29499600
 C                 -3.50825200    2.82880300   -2.67211400
 C                 -4.83039700    2.58385000   -2.28344400
 C                 -5.08800500    1.46481000   -1.50848200
 H                 -1.47310000    2.10485700   -2.58636000
 H                 -3.26277800    3.69917600   -3.27349500
 H                 -5.63934000    3.24784200   -2.56586800
 H                 -6.09097400    1.23801600   -1.16142000
 N                 -4.11893700    0.60979800   -1.12131900
 N                  0.28650000   -0.51891300   -1.24618700
 N                 -0.69751900    0.11091300   -1.16684700
 N                 -1.94696900   -0.15277100   -1.10552100
 H                  0.90320000   -1.86997600    3.97042200
 H                 -1.46911300    3.58470400    1.61738400
 H                  3.56610600    4.09756600   -2.26804300
 H                  5.99728200   -1.29158900    0.17995000
 C                 -1.54887200   -2.42980500   -1.50948500
 C                 -0.30746600   -2.47172400   -1.53401300
 H                 -2.60265600   -2.62673200   -1.50488900
 C                  0.93356300   -3.21850900   -1.64291000
 C                  2.11027300   -2.66049500   -2.16787300
 C                  0.93391100   -4.56804100   -1.23882900
 C                  3.25983300   -3.44005300   -2.29068800
 H                  2.12305300   -1.62294700   -2.48041600
 C                  2.08836300   -5.33694700   -1.35873700
 H                  0.02520100   -4.99979300   -0.83071300
 C                  3.25475800   -4.77637200   -1.88651900
 H                  4.16272400   -2.99651200   -2.70109600
 H                  2.07585900   -6.37573900   -1.04030400
 H                  4.15429900   -5.37866300   -1.98127800
 Zn                -4.61094200   -0.93058700    0.25213800
 Cl                -5.46237800   -0.02432200    2.15295500
 Cl                -4.96951400   -3.03265300   -0.55900500

67
2-TS4B(6)   SCF Done:  E(RM06) =  -2960.001821
 C                 -0.43646000   -0.73375500    3.04328700
 C                 -0.09456900    0.08017700    4.19362100
 C                 -1.03893200    1.06421700    4.28311200
 C                 -1.96814600    0.86394900    3.18821400
 N                 -1.56657400   -0.22411000    2.45915800
 H                  0.75275500   -0.08770400    4.84735000
 H                 -1.10739700    1.85108100    5.02456200
 C                 -4.05357900    1.45858300    1.89335500
 C                 -5.24250400    2.26110300    1.68302900
 C                 -5.89092900    1.74135800    0.59821400
 C                 -5.10439900    0.61625600    0.13167200
 N                 -4.00391300    0.47895000    0.93569800
 H                 -5.54111600    3.10549600    2.29250500
 H                 -6.81908400    2.08095900    0.15438100
 C                 -4.70392500   -1.33715300   -1.41501600
 C                 -5.11032900   -2.21851100   -2.49132000
 C                 -4.16859700   -3.20541400   -2.57902200
 C                 -3.17584600   -2.93798000   -1.55749600
 N                 -3.52363900   -1.79308800   -0.88721800
 H                 -6.00767000   -2.10303700   -3.08732300
 H                 -4.15218600   -4.04731900   -3.26078200
 C                 -0.00452300   -4.44623600    0.05908000
 C                  0.64340800   -3.92254000    1.14414400
 C                 -0.06906400   -2.71917700    1.52489400
 N                 -1.12076100   -2.53516500    0.66481700
 H                  0.23864000   -5.35161900   -0.48437900
 H                  1.51444100   -4.31852600    1.65245500
 C                  0.25122700   -1.87749200    2.60488500
 C                 -3.11025500    1.63667300    2.91915200
 C                 -1.11750900   -3.56603100   -0.23747900
 C                 -2.05901400   -3.73847500   -1.26645400
 C                 -5.41670700   -0.21736900   -0.95461400
 Mn                -2.42210000   -0.87940500    0.66325500
 C                  3.16484700   -0.92261100   -1.28546300
 C                  2.78999200   -2.06688800   -2.00861200
 C                  3.77524100   -2.96819200   -2.38437800
 C                  5.11052000   -2.71334300   -2.05335600
 C                  5.40002700   -1.56387000   -1.33531400
 H                  1.74770800   -2.22801800   -2.25921300
 H                  3.50599100   -3.86103800   -2.94089200
 H                  5.90653300   -3.39273700   -2.33592600
 H                  6.41636000   -1.32784400   -1.03660600
 N                  4.44869500   -0.69001800   -0.94794700
 N                  0.04076700    0.42650000   -0.95411700
 N                  1.03457500   -0.18370100   -0.85465300
 N                  2.28232900    0.08771500   -0.89484700
 H                 -3.29483900    2.46617600    3.59674000
 H                  1.12613500   -2.15897800    3.18534800
 H                 -1.92560100   -4.61616000   -1.89386900
 H                 -6.33599100    0.01475400   -1.48638300
 C                  1.86943200    2.28122100   -1.55464000
 C                  0.62898900    2.33685800   -1.54571800
 H                  2.92218900    2.47410800   -1.61513000
 C                 -0.62294100    3.05182700   -1.70877400
 C                 -1.77535700    2.43633800   -2.22488300
 C                 -0.66328200    4.41973900   -1.37732300
 C                 -2.94151300    3.17774500   -2.41015400
 H                 -1.75295200    1.38423100   -2.48726100
 C                 -1.83492700    5.15057500   -1.55839900
 H                  0.22687000    4.89583200   -0.97787800
 C                 -2.97672900    4.53305100   -2.07587100
 H                 -3.82584700    2.69005100   -2.81033900
 H                 -1.85472200    6.20479600   -1.29605600
 H                 -3.88934800    5.10555300   -2.21716300
 Zn                 4.99894200    0.91624800    0.33780600
 Cl                 5.84560800    0.08053000    2.26856000
 Cl                 5.28798800    2.92066200   -0.70268900

24
3a   SCF Done:  E(RM06) =  -626.6512985
 C                 -1.76377200    0.75043600   -0.00012800
 C                 -3.00855400    1.41982400   -0.00005400
 C                 -4.16279700    0.66829900    0.00006300
 C                 -4.11056200   -0.75200100    0.00008500
 C                 -2.90165600   -1.39836700    0.00007000
 H                 -5.12884900    1.16358300    0.00015700
 H                 -5.02221800   -1.33862200    0.00006300
 H                 -2.75893700   -2.47157800    0.00008500
 N                 -1.76720200   -0.64194500    0.00003100
 N                 -0.49805100    1.17541400   -0.00001000
 C                  1.69594700    0.00648500   -0.00017000
 C                  2.41231800    1.21325400   -0.00005200
 C                  3.80615100    1.20191900    0.00010700
 C                  4.49976700   -0.01099400    0.00014300
 C                  3.79093300   -1.21585500    0.00002100
 C                  2.39773700   -1.20994400   -0.00016900
 H                  1.86514000    2.15045000   -0.00000500
 H                  4.35203000    2.14171400    0.00014200
 H                  5.58664700   -0.01795000    0.00040300
 H                  4.32522400   -2.16228600    0.00010200
 H                  1.84342500   -2.14320200   -0.00042300
 C                  0.22493900    0.02569000   -0.00006300
 N                 -0.49530500   -1.10753100    0.00003400
 H                 -3.02125700    2.50384900   -0.00002300

24
3a-iso   SCF Done:  E(RM06) =  -626.6349814
 C                 -2.18239500    0.84108700   -0.12985400
 C                 -3.52075500    0.37693100   -0.04913300
 C                 -3.74796900   -0.95269700    0.18749700
 C                 -2.65189700   -1.85332200    0.36417000
 C                 -1.36578100   -1.41110100    0.27548300
 H                 -4.76324100   -1.33062200    0.25469600
 H                 -2.83150400   -2.90083800    0.57968500
 H                 -0.49705300   -2.03743800    0.42321500
 N                 -1.13466700   -0.07747500    0.00198700
 N                 -1.68898300    2.06180200   -0.30797500
 H                 -4.32303100    1.09627900   -0.16958200
 C                  0.01441400    0.68626600   -0.11970900
 N                 -0.33352800    1.95320100   -0.29612800
 C                  1.40083000    0.20747400   -0.05512300
 C                  2.37360600    1.05000700    0.51261200
 C                  1.80122500   -1.03317200   -0.58107800
 C                  3.70690800    0.65207200    0.56784500
 H                  2.06793800    2.01460700    0.90473400
 C                  3.13755000   -1.42943000   -0.51619700
 H                  1.08122400   -1.67695200   -1.07697700
 C                  4.09337300   -0.59214700    0.06138800
 H                  4.44592500    1.31334800    1.01203700
 H                  3.43204900   -2.38965800   -0.93099700
 H                  5.13328600   -0.90323700    0.11060200

27
4b   SCF Done:  E(RM06) =  -720.0351351
 C                 -1.65315300    0.02502500   -0.03548400
 C                 -2.84403900    0.19241300    0.68194400
 C                 -3.68153400   -0.91225600    0.80033300
 C                 -3.29713000   -2.12587300    0.22587600
 C                 -2.08296400   -2.17570200   -0.45526900
 H                 -3.08978300    1.15159300    1.12012500
 H                 -4.61769600   -0.82721700    1.34441100
 H                 -3.92082100   -3.01072800    0.30286200
 H                 -1.74109900   -3.09856800   -0.91888300
 N                 -1.27518600   -1.11680800   -0.59899400
 N                 -0.41553600    3.26375400   -0.34980800
 N                 -1.36644200    2.38149100   -0.28768800
 N                 -0.78674100    1.14698300   -0.19915100
 C                  2.56822400    0.37163500    0.97558700
 C                  3.61426100   -0.53951100    1.12176300
 C                  3.73017400   -1.61732700    0.24246700
 C                  2.79557900   -1.77658900   -0.78373300
 C                  1.74615400   -0.87069500   -0.93212400
 C                  1.61705300    0.21308400   -0.04759500
 H                  2.47616900    1.20746000    1.66330000
 H                  4.33569600   -0.40628400    1.92342800
 H                  4.54473400   -2.32810500    0.35406900
 H                  2.88550100   -2.60841400   -1.47734200
 H                  1.02253500   -0.99921200   -1.72701400
 C                  0.58613100    1.26047300   -0.19960600
 C                  0.78321600    2.62671400   -0.29356600
 H                  1.72026600    3.16318900   -0.33901700

27
5b   SCF Done:  E(RM06) =  -720.0456257
 C                 -2.49957700   -0.04967900   -0.00003900
 C                 -3.46217700   -1.06455400    0.00025300
 C                 -4.79685200   -0.67143200    0.00035500
 C                 -5.11311800    0.68944700    0.00020900
 C                 -4.06546000    1.60820100   -0.00003200
 H                 -3.16394100   -2.10532800    0.00038200
 H                 -5.58133700   -1.42267300    0.00056500
 H                 -6.14320500    1.03057900    0.00028700
 H                 -4.26220400    2.67810500   -0.00014400
 N                 -2.77446700    1.25206400   -0.00017400
 N                  0.60092600   -1.65218600   -0.00050100
 N                 -0.69631900   -1.66756500   -0.00051900
 N                 -1.11632300   -0.37447500   -0.00015600
 C                 -0.05374600    0.47384300    0.00007900
 C                  1.05318100   -0.35312400   -0.00014900
 H                 -0.18897000    1.54215300    0.00040700
 C                  2.48536800   -0.02818700   -0.00004100
 C                  3.43970500   -1.05958000    0.00024400
 C                  2.93068800    1.30440600   -0.00020800
 C                  4.80138700   -0.76297700    0.00037800
 H                  3.10105400   -2.09046900    0.00036800
 C                  4.29338900    1.59692400   -0.00006400
 H                  2.21032700    2.11827700   -0.00049200
 C                  5.23523400    0.56498200    0.00023700
 H                  5.52614800   -1.57298600    0.00060600
 H                  4.61980800    2.63360000   -0.00019700
 H                  6.29748500    0.79425000    0.00033600

2
N2   SCF Done:  E(RM06) =  -109.4847258
 N                  0.00000000    0.00000000    0.55248200
 N                  0.00000000    0.00000000   -0.55248200

63 
MECP   SCF Done:  E(RM06) =  -1927.831026
 C                  1.27954400    1.83195100    1.72801800
 C                  2.16419100    2.95516500    1.57292700
 C                  1.44429900    3.94838100    0.97926800
 C                  0.11989600    3.43336100    0.75468600
 N                  0.03375600    2.13723100    1.22107300
 H                  3.20081500    2.96330200    1.88291400
 H                  1.76942200    4.94378200    0.70485100
 C                 -2.17987800    3.63956900   -0.09951400
 C                 -3.23578600    4.37626100   -0.73742800
 C                 -4.32435000    3.55501800   -0.78586900
 C                 -3.94394300    2.31458700   -0.16758100
 N                 -2.62417300    2.37605500    0.23602300
 H                 -3.14501700    5.39465500   -1.09320000
 H                 -5.30849900    3.76501400   -1.18512300
 C                 -4.47866900    0.08570700    0.73391100
 C                 -5.40826700   -0.96819800    1.04095700
 C                 -4.72881400   -1.90073100    1.76662600
 C                 -3.37715500   -1.42828100    1.89904600
 N                 -3.23835400   -0.21272800    1.26107200
 H                 -6.44876400   -0.97467100    0.74222000
 H                 -5.09599800   -2.83110900    2.18051900
 C                 -0.01213500   -2.38177200    3.36515300
 C                  1.11670600   -1.62319700    3.27758800
 C                  0.76328100   -0.42576200    2.56414500
 N                 -0.56830500   -0.46700900    2.20364600
 H                 -0.13874900   -3.34734000    3.83767100
 H                  2.10632100   -1.83664200    3.65988100
 C                  1.63331400    0.62973300    2.32581900
 C                 -0.90550600    4.13592600    0.13928400
 C                 -1.05878200   -1.66088900    2.69201600
 C                 -2.36513000   -2.10980700    2.56044200
 C                 -4.80284000    1.24370100    0.04136900
 Mn                -1.52381700    0.85263800    1.00909400
 C                 -0.10545100    0.72205900   -1.80722500
 C                 -0.71821600    1.56318300   -2.78522600
 C                  0.06004900    2.33029200   -3.63770200
 C                  1.45665300    2.27447600   -3.53928500
 C                  1.99788800    1.43716700   -2.57602500
 H                 -1.79973900    1.57087000   -2.86047800
 H                 -0.41649700    2.95607000   -4.38866800
 H                  2.10335800    2.85289700   -4.19037400
 H                  3.07364600    1.34125900   -2.45464600
 N                  1.26104200    0.69437100   -1.72610300
 N                 -0.89809400   -0.04201000   -0.97559100
 H                 -0.69506700    5.15027400   -0.18303800
 H                  2.65905900    0.51834800    2.65819400
 H                 -2.61290400   -3.06752600    3.00582800
 H                 -5.82059600    1.34119700   -0.32234200
 C                 -1.60160685   -2.65218024   -1.55291541
 C                 -2.74219085   -2.02970124   -2.07645241
 C                 -3.80912285   -2.79055124   -2.55396141
 C                 -3.75315585   -4.18436924   -2.51403041
 C                 -2.61805885   -4.81787624   -1.99645641
 C                 -1.54522585   -4.06286724   -1.52080641
 H                 -2.77478385   -0.94755524   -2.09478641
 H                 -4.68503985   -2.29062124   -2.95889841
 H                 -4.58589385   -4.77579524   -2.88579141
 H                 -2.56593485   -5.90297724   -1.96532241
 H                 -0.66085885   -4.55226024   -1.12347041
 C                 -0.45665685   -1.83915424   -1.07053741
 N                  0.68973715   -2.05174224   -0.71454641
 Cu                 2.23952600   -0.80921900   -0.61749400
 I                  4.75368400   -0.78128800   -0.03767300

63
1-TS3A-M06(4)   SCF Done:  E(RM06) =  -1927.7916129
 C                 -1.58479600    1.21078900   -1.86701800
 C                 -2.58333800    2.23873500   -1.91019100
 C                 -1.96598400    3.39646100   -1.55507700
 C                 -0.59664100    3.06920900   -1.27907300
 N                 -0.37646200    1.73370800   -1.49242800
 H                 -3.62340100    2.06936900   -2.16931800
 H                 -2.38995700    4.39100900   -1.46230600
 C                  1.64361600    3.62616600   -0.44870400
 C                  2.59116500    4.55176200    0.09221100
 C                  3.73619800    3.85692200    0.33047200
 C                  3.49773800    2.50573600   -0.07738900
 N                  2.20876500    2.37573200   -0.54235300
 H                  2.38984000    5.60520300    0.25793100
 H                  4.67908400    4.21898900    0.72761600
 C                  4.27633900    0.22574100   -0.55460100
 C                  5.30104600   -0.77201800   -0.63186100
 C                  4.72687100   -1.88718800   -1.15877700
 C                  3.34978500   -1.57297700   -1.39583500
 N                  3.09107100   -0.27796300   -1.02736000
 H                  6.32938700   -0.62144800   -0.31909000
 H                  5.17893400   -2.85301600   -1.36057200
 C                  0.08126100   -3.13090100   -2.46746000
 C                 -1.11060400   -2.47854400   -2.51697900
 C                 -0.85430400   -1.11721700   -2.15820400
 N                  0.47975700   -0.94531700   -1.87117600
 H                  0.29364400   -4.17286900   -2.68397100
 H                 -2.09307200   -2.86364600   -2.77072400
 C                 -1.82290000   -0.12630900   -2.14550500
 C                  0.34565400    3.96014400   -0.79758200
 C                  1.06693300   -2.17542400   -2.05957400
 C                  2.40538500   -2.46910100   -1.86805500
 C                  4.45855100    1.50833100   -0.06586900
 Mn                 1.27972900    0.64947300   -0.97248600
 C                 -0.13996600    1.08872600    1.57837800
 C                  0.43871100    2.14283200    2.33361700
 C                 -0.37797200    3.07823800    2.92981800
 C                 -1.76740700    2.96126000    2.81536500
 C                 -2.26271100    1.88996900    2.09813700
 H                  1.52365700    2.19102300    2.41614800
 H                  0.06406300    3.89426900    3.50053600
 H                 -2.44426500    3.67383300    3.27874300
 H                 -3.33668800    1.73086700    1.98641200
 N                 -1.49093500    0.98470100    1.47229600
 N                  0.70566700    0.24528500    0.93209900
 H                  0.03920200    4.99538000   -0.65683700
 H                 -2.83956100   -0.41434800   -2.40740800
 H                  2.73290900   -3.48608100   -2.07854300
 H                  5.44743000    1.77092800    0.30686000
 C                  1.62026900   -2.28703200    1.60514400
 C                  2.71368000   -1.54945900    2.06081100
 C                  3.90136100   -2.20159700    2.36853300
 C                  4.00545200   -3.58180000    2.21822100
 C                  2.91472500   -4.31970400    1.76248500
 C                  1.72301300   -3.67847800    1.45833300
 H                  2.61792300   -0.47069400    2.16436000
 H                  4.75391000   -1.62416900    2.72267000
 H                  4.94009700   -4.08636200    2.45851300
 H                  2.99265700   -5.39917600    1.64637100
 H                  0.85915300   -4.23654500    1.09923100
 C                  0.33611400   -1.70509000    1.27246000
 N                 -0.81387300   -1.87298700    1.03198800
 Cu                -2.40501300   -0.70981900    0.67161900
 I                 -4.85649400   -1.00407200    0.16716500

63
1-TS3A-M06(6)   SCF Done:  E(RM06) =  -1927.8386374
 C                 -1.58221000    1.22003900   -1.84777900
 C                 -2.57614000    2.25027400   -1.87451100
 C                 -1.95225700    3.40592300   -1.52376800
 C                 -0.58191500    3.07852100   -1.26397100
 N                 -0.36528300    1.73935400   -1.48378200
 H                 -3.61947100    2.08286000   -2.12128600
 H                 -2.37299100    4.40101500   -1.42331500
 C                  1.66243700    3.64460900   -0.46027500
 C                  2.61312600    4.56390800    0.08243600
 C                  3.75427400    3.86126200    0.32105000
 C                  3.50804500    2.51376400   -0.09042900
 N                  2.21959100    2.39111800   -0.55799200
 H                  2.41618400    5.61695600    0.25535800
 H                  4.69727700    4.21641800    0.72395600
 C                  4.25830900    0.22408500   -0.55157900
 C                  5.27088800   -0.78616100   -0.60983700
 C                  4.69084900   -1.89780400   -1.13646600
 C                  3.32096900   -1.57120400   -1.39252500
 N                  3.07088400   -0.26830500   -1.03664600
 H                  6.29620100   -0.64524000   -0.28317400
 H                  5.13321500   -2.87066000   -1.32514200
 C                  0.05672000   -3.12169700   -2.48128500
 C                 -1.13364900   -2.46537000   -2.52690800
 C                 -0.87083900   -1.10631200   -2.16670600
 N                  0.46251500   -0.93784200   -1.88061500
 H                  0.26485000   -4.16490000   -2.69572200
 H                 -2.11875100   -2.84782600   -2.77418300
 C                 -1.83328800   -0.11085100   -2.13896300
 C                  0.36145600    3.97538500   -0.79844800
 C                  1.04436500   -2.16926700   -2.07366900
 C                  2.38052300   -2.46545400   -1.87334200
 C                  4.45712000    1.50605300   -0.07088600
 Mn                 1.29067600    0.68286800   -1.04777700
 C                 -0.14193000    1.09277100    1.63345300
 C                  0.40178800    2.13184300    2.43605700
 C                 -0.43822000    3.05474300    3.01838200
 C                 -1.82206800    2.94081100    2.84597000
 C                 -2.28689400    1.88288100    2.08984400
 H                  1.48187400    2.17774800    2.56915200
 H                 -0.02128100    3.85850800    3.62443000
 H                 -2.51739600    3.64396000    3.29642500
 H                 -3.35582500    1.72559100    1.93327900
 N                 -1.49033400    0.99038000    1.47649000
 N                  0.72283100    0.25996700    1.00591700
 H                  0.05099200    5.00947200   -0.65900200
 H                 -2.85454400   -0.38720500   -2.39472100
 H                  2.70869800   -3.48348900   -2.07722400
 H                  5.44715400    1.75537100    0.30740900
 C                  1.62481200   -2.30399300    1.60755400
 C                  2.71816900   -1.58006900    2.08441500
 C                  3.90075100   -2.24295400    2.39008100
 C                  4.00066300   -3.62063000    2.21667600
 C                  2.91076800   -4.34514600    1.73772700
 C                  1.72442000   -3.69305800    1.43569000
 H                  2.62394200   -0.50325500    2.20644800
 H                  4.75262500   -1.67581700    2.76218300
 H                  4.93081000   -4.13363100    2.45675500
 H                  2.98481700   -5.42281100    1.60307800
 H                  0.86115800   -4.24054500    1.05920200
 C                  0.34242200   -1.71486300    1.27763100
 N                 -0.80320700   -1.88824700    1.02204300
 Cu                -2.38282000   -0.70715500    0.66514600
 I                 -4.83725300   -1.01120600    0.15603100

63
1-TS3A-iso-M06(4)   SCF Done:  E(RM06) =  -1927.8163517
 C                 -1.14710100    3.49268300    0.69339900
 C                 -1.70129600    4.69181900    0.14012300
 C                 -2.86540500    4.34267100   -0.47306900
 C                 -3.03485500    2.93438800   -0.27178000
 N                 -1.96973200    2.42794000    0.42949500
 H                 -1.24116800    5.67200500    0.21832800
 H                 -3.57183000    4.97683200   -0.99902400
 C                 -4.40441000    0.89563700   -0.30650900
 C                 -5.63553500    0.20725400   -0.56336500
 C                 -5.50838200   -1.04030100   -0.03700300
 C                 -4.19006900   -1.12618200    0.52018200
 N                 -3.53083000    0.06647000    0.35482000
 H                 -6.48902900    0.64726700   -1.06920700
 H                 -6.23228600   -1.84884900   -0.02444000
 C                 -2.33724300   -2.40551200    1.49572700
 C                 -1.73286100   -3.63195700    1.92792800
 C                 -0.43339200   -3.35177700    2.21736500
 C                 -0.25296700   -1.94870100    1.98707800
 N                 -1.41970500   -1.38733400    1.53991600
 H                 -2.25151800   -4.58319600    1.99050300
 H                  0.34549100   -4.01857000    2.57316900
 C                  2.20590500    0.84559900    2.60922300
 C                  1.94039800    2.16427200    2.41572700
 C                  0.64338200    2.24536200    1.80859300
 N                  0.11088200    0.98676100    1.66270700
 H                  3.09370300    0.38045000    3.02531000
 H                  2.56349000    3.02416000    2.64067200
 C                  0.06383400    3.41883400    1.36339900
 C                 -4.15892300    2.21541600   -0.64634700
 C                  1.05646400    0.12010200    2.15463400
 C                  0.91804600   -1.25404900    2.25030700
 C                 -3.64445200   -2.28084300    1.05633300
 Mn                -1.60007300    0.47072900    0.75528600
 C                 -1.10825500   -1.30129600   -1.54889100
 C                 -2.37749000   -1.58480700   -2.10948700
 C                 -2.69059800   -2.87123100   -2.48685300
 C                 -1.73386100   -3.88542500   -2.35861100
 C                 -0.49685000   -3.53641400   -1.85782700
 H                 -3.08170800   -0.76536700   -2.23339800
 H                 -3.67275700   -3.08652000   -2.90708500
 H                 -1.93677900   -4.90966900   -2.65936700
 H                  0.29919100   -4.27424200   -1.75766200
 N                 -0.18618000   -2.29419900   -1.44467000
 N                 -0.87077100   -0.04300100   -1.07559600
 H                 -4.94135400    2.74831300   -1.18459200
 H                  0.62186200    4.34411100    1.50417700
 H                  1.77187500   -1.82026100    2.61842400
 H                 -4.27486200   -3.16827000    1.08711000
 C                  1.97863600    2.55432000   -1.21917800
 C                  3.20228800    2.66291100   -0.53373700
 C                  3.80481300    3.90572600   -0.40966300
 C                  3.21230400    5.03613800   -0.97219300
 C                  2.01029700    4.92542500   -1.67090900
 C                  1.38697400    3.69339800   -1.79702600
 H                  3.66070600    1.76796400   -0.11484600
 H                  4.75123800    3.99268900    0.12108600
 H                  3.69418400    6.00738400   -0.87288100
 H                  1.55261500    5.80827200   -2.11424300
 H                  0.43417500    3.59487600   -2.31545400
 C                  1.33129300    1.30433500   -1.32187300
 N                  0.76796200    0.26698800   -1.44909800
 Cu                 1.62587500   -1.85107200   -0.80491800
 I                  3.99322100   -1.91261700   -0.10421300

63
1-TS3A-iso-M06(6)   SCF Done:  E(RM06) =  -1927.8090197
 C                  2.82819700    2.27200500   -1.47432000
 C                  3.96732000    3.07483400   -1.14569600
 C                  4.80516700    2.29161200   -0.41573300
 C                  4.18783500    1.00313100   -0.31336600
 N                  2.97777400    1.00719100   -0.96213500
 H                  4.09090300    4.11173700   -1.44047500
 H                  5.76942700    2.54418300    0.01294600
 C                  4.23757700   -1.37186700    0.29633600
 C                  4.89725800   -2.52327400    0.83298600
 C                  4.07988600   -3.58811300    0.60887600
 C                  2.91177300   -3.08575900   -0.04720000
 N                  3.02433600   -1.73067200   -0.24044400
 H                  5.87272300   -2.50389200    1.30813100
 H                  4.23771700   -4.63058100    0.86585000
 C                  0.64117800   -3.35754900   -0.92825700
 C                 -0.53220200   -4.14054600   -1.17886700
 C                 -1.46729200   -3.29959900   -1.69550500
 C                 -0.85738700   -2.00679000   -1.78259000
 N                  0.42824700   -2.05326500   -1.30350400
 H                 -0.61495400   -5.20209200   -0.96982700
 H                 -2.48778200   -3.51222100   -1.99757000
 C                 -1.51181800    1.48597500   -3.04688200
 C                 -0.59625600    2.49206200   -3.04869600
 C                  0.58948700    1.97774700   -2.43048800
 N                  0.40666700    0.66417200   -2.07712600
 H                 -2.53580500    1.49182800   -3.40552300
 H                 -0.70263600    3.50586000   -3.42204400
 C                  1.72466400    2.72740900   -2.17374300
 C                  4.76825200   -0.09326600    0.29866800
 C                 -0.87623400    0.35021300   -2.45411000
 C                 -1.48127200   -0.88447900   -2.30030600
 C                  1.80429600   -3.85173300   -0.36573700
 Mn                 1.60855400   -0.46602600   -0.92843300
 C                  0.36060200   -1.11072800    1.73425500
 C                  1.33826600   -1.81144100    2.49541500
 C                  0.98744100   -2.94759300    3.18406900
 C                 -0.34128300   -3.39720700    3.16129500
 C                 -1.24957400   -2.65533500    2.43633900
 H                  2.35587100   -1.42437500    2.50216600
 H                  1.74378200   -3.48651900    3.75475200
 H                 -0.65853600   -4.28278800    3.70527900
 H                 -2.30192100   -2.93896400    2.39410800
 N                 -0.92613200   -1.55467000    1.73401900
 N                  0.77816200   -0.04748300    1.00507300
 H                  5.73962700    0.04813200    0.76968700
 H                  1.73717900    3.76046300   -2.51835600
 H                 -2.51471600   -0.98592400   -2.62603600
 H                  1.83706100   -4.91285500   -0.12477500
 C                 -0.27820600    3.41760300    1.34120800
 C                 -0.03868800    4.45538500    0.41714300
 C                  0.19566800    5.74211700    0.87322900
 C                  0.18495200    6.02389700    2.23931800
 C                 -0.06215500    5.00258700    3.15676000
 C                 -0.29360400    3.70832000    2.72273200
 H                 -0.04808000    4.23087100   -0.64831300
 H                  0.37943800    6.53903700    0.15447500
 H                  0.36373700    7.03913500    2.58850100
 H                 -0.07258500    5.21872200    4.22363300
 H                 -0.48465900    2.90669100    3.43336300
 C                 -0.55252300    2.10449200    0.92366500
 N                 -0.64191500    0.93205600    0.69899000
 Cu                -2.30542100   -0.53719000    0.70201800
 I                 -4.59661000   -0.16666500   -0.17389800

64
2-TS3-M06(4)   SCF Done:  E(RM06) =  -1812.2773812
 C                  0.54839500    2.30155900    1.86256400
 C                 -0.52763800    2.65400300    2.72532000
 C                 -1.12374000    1.48458600    3.11204400
 C                 -0.40204300    0.42837200    2.48958000
 N                  0.62508500    0.93695800    1.72925700
 H                 -0.79847300    3.67222200    2.98715200
 H                 -1.98085100    1.34438700    3.76279100
 C                  0.02231900   -1.95012600    2.05481600
 C                 -0.26748800   -3.34680600    2.25500100
 C                  0.63668200   -4.04884600    1.53262800
 C                  1.49043000   -3.08989900    0.88029800
 N                  1.10352800   -1.80524000    1.20773000
 H                 -1.06581800   -3.71658800    2.89186300
 H                  0.74387600   -5.12449900    1.43502700
 C                  3.33690200   -2.51279600   -0.63150500
 C                  4.39364300   -2.86104000   -1.51830200
 C                  4.92170300   -1.68741000   -1.98442400
 C                  4.18726000   -0.63278000   -1.37546100
 N                  3.21721100   -1.14571100   -0.54655100
 H                  4.68793400   -3.87852300   -1.75565500
 H                  5.74036300   -1.54396800   -2.68259900
 C                  4.04377300    3.14492800   -1.15646500
 C                  3.19430500    3.84301000   -0.36882900
 C                  2.36654400    2.88161800    0.31534200
 N                  2.71824000    1.59988400   -0.05637000
 H                  4.81677500    3.51728700   -1.82139800
 H                  3.11220600    4.91764900   -0.23985000
 C                  1.36853200    3.21501200    1.20168000
 C                 -0.69052900   -0.92627400    2.63241300
 C                  3.75147700    1.74791500   -0.96099700
 C                  4.42864600    0.72410500   -1.57906600
 C                  2.52104400   -3.42643800    0.03335600
 Mn                 1.86432700   -0.10060200    0.51816000
 C                 -2.57915600    1.96808700   -0.88741100
 C                 -1.98328900    3.21250700   -0.63534800
 C                 -2.81512500    4.30855600   -0.48465800
 C                 -4.19482000    4.14137900   -0.58327600
 C                 -4.67498800    2.86239700   -0.83204200
 H                 -0.90080700    3.30069000   -0.55629500
 H                 -2.38723700    5.29127100   -0.29103700
 H                 -4.87949800    4.97843600   -0.46997400
 H                 -5.74866000    2.68341200   -0.91638500
 N                 -3.89526200    1.79262700   -0.98383100
 N                  0.29199100    0.05585400   -1.22575100
 N                 -0.59816300    0.83297900   -1.09989600
 N                 -1.84825800    0.77620700   -1.04059100
 H                 -1.53773500   -1.19490600    3.26242000
 H                  1.19791700    4.27355600    1.39618300
 H                  5.22935600    0.99174900   -2.26721000
 H                  2.71428400   -4.48559700   -0.13183600
 C                 -3.48223300   -2.76414400    0.07697000
 C                 -4.81177900   -3.09081300    0.30511500
 C                 -5.79407300   -2.69160600   -0.59729700
 C                 -5.44465700   -1.96169000   -1.73250900
 C                 -4.12011300   -1.63085700   -1.96951400
 C                 -3.12452100   -2.02994600   -1.06481900
 H                 -2.70073400   -3.07317500    0.77129600
 H                 -5.08367400   -3.66062400    1.19218800
 H                 -6.83684300   -2.94593700   -0.41383400
 H                 -6.21325200   -1.64286300   -2.43426500
 H                 -3.83904600   -1.04302500   -2.84134500
 C                 -1.74878100   -1.75851000   -1.30633100
 C                 -0.52241100   -1.71401200   -1.47383700
 H                  0.39549100   -2.21506300   -1.72941200

64
2-TS3-M06(6)   SCF Done:  E(RM06) =  -1812.298737
 C                 -2.05471400    3.01064900    0.60145100
 C                 -2.87102100    4.10798400    0.13922500
 C                 -3.90006200    3.56435100   -0.56904700
 C                 -3.71659100    2.13289600   -0.54351000
 N                 -2.59337000    1.83503700    0.16951300
 H                 -2.67904600    5.15752100    0.34244700
 H                 -4.71786800    4.07954300   -1.06425500
 C                 -4.44329200   -0.20253300   -1.11071500
 C                 -5.37919500   -1.13523800   -1.68959600
 C                 -4.92045300   -2.38651500   -1.40521000
 C                 -3.70246300   -2.22452100   -0.64955100
 N                 -3.43755800   -0.89374500   -0.50004200
 H                 -6.27666400   -0.85960300   -2.23553100
 H                 -5.36878400   -3.33979300   -1.66918500
 C                 -1.76938000   -3.14247600    0.66181400
 C                 -0.99033500   -4.24043500    1.18028500
 C                  0.04368600   -3.69395000    1.88145100
 C                 -0.09696600   -2.26056900    1.78864000
 N                 -1.20458000   -1.96322600    1.05121600
 H                 -1.21655200   -5.29198600    1.02996100
 H                  0.83145500   -4.20863000    2.42503700
 C                  1.58039800    1.00528600    2.92499500
 C                  1.10711100    2.25445700    2.65639600
 C                 -0.08762900    2.08855500    1.86361600
 N                 -0.31417200    0.75946000    1.66071900
 H                  2.46023000    0.73145000    3.49943700
 H                  1.52327800    3.20938800    2.96480900
 C                 -0.89153000    3.12472900    1.37173800
 C                 -4.56015800    1.19140700   -1.14241500
 C                  0.67659700    0.07133500    2.29784100
 C                  0.77836900   -1.32235800    2.34658100
 C                 -2.91840800   -3.26008400   -0.12909900
 Mn                -1.70623600   -0.05889100    0.32098000
 C                  2.71469900    1.99629600   -0.93549700
 C                  2.18722200    3.25811200   -0.62997100
 C                  3.07929600    4.29112000   -0.39988000
 C                  4.44807100    4.04326600   -0.47282100
 C                  4.85768200    2.75325300   -0.78162200
 H                  1.11054900    3.40790100   -0.57205200
 H                  2.70713100    5.28652800   -0.16228400
 H                  5.17877300    4.82895000   -0.29705100
 H                  5.91996500    2.51269900   -0.85008700
 N                  4.01741000    1.74366300   -1.01246800
 N                 -0.26838900    0.33764700   -1.54202700
 N                  0.67525600    1.02194300   -1.32741900
 N                  1.90181900    0.86512200   -1.16477700
 H                 -5.42427500    1.58904400   -1.67618300
 H                 -0.58197200    4.13881800    1.63106900
 H                  1.63350900   -1.72584500    2.89083900
 H                 -3.25211600   -4.27545600   -0.34704800
 C                  4.08116800   -1.52352100   -1.59133900
 C                  5.31595700   -2.07349200   -1.28293900
 C                  5.40337100   -3.18686800   -0.44893700
 C                  4.24761600   -3.74993400    0.08549900
 C                  3.00635900   -3.20648400   -0.21517200
 C                  2.91306500   -2.08921100   -1.06238300
 H                  4.00868500   -0.63024300   -2.20685700
 H                  6.22029300   -1.62548400   -1.69089500
 H                  6.37680900   -3.61231700   -0.20988000
 H                  4.31225800   -4.61674100    0.74108300
 H                  2.08977200   -3.63448500    0.19219800
 C                  1.60697900   -1.63289900   -1.40895400
 C                  0.40311600   -1.50661500   -1.67735800
 H                 -0.52585400   -1.92625200   -2.02419600

67
2-TS3B-M06(4)   SCF Done:  E(RM06) =  -2960.0154700
 C                  1.65728900    2.45257700    1.84839800
 C                  0.63908900    2.84530200    2.77480000
 C                  0.08563800    1.70179500    3.26178400
 C                  0.78382000    0.61188100    2.65246600
 N                  1.75382700    1.08557200    1.80218300
 H                  0.37554700    3.87437500    2.99633200
 H                 -0.73102100    1.58417400    3.96621900
 C                  1.21291800   -1.78596600    2.35945200
 C                  0.99378700   -3.15856600    2.70437900
 C                  1.89833100   -3.89215100    2.00319000
 C                  2.65168100   -2.97134900    1.20442600
 N                  2.22870000   -1.68683400    1.43906400
 H                  0.23874300   -3.49819700    3.40565800
 H                  2.04478100   -4.96724800    1.99996900
 C                  4.23851800   -2.46644900   -0.59564100
 C                  5.16820900   -2.86124600   -1.60881700
 C                  5.50367200   -1.73740400   -2.29902500
 C                  4.79685300   -0.65003500   -1.69564900
 N                  4.02030300   -1.10870900   -0.65824700
 H                  5.50669900   -3.88021200   -1.76586000
 H                  6.18307700   -1.63572400   -3.13901000
 C                  4.59327600    3.12080300   -1.74097000
 C                  3.89838200    3.86769400   -0.84293500
 C                  3.22035700    2.95231500    0.02628900
 N                  3.51288800    1.65754800   -0.33178500
 H                  5.22753300    3.45425100   -2.55590000
 H                  3.83567900    4.94794600   -0.76183500
 C                  2.36516000    3.33130400    1.04525300
 C                  0.51782800   -0.72271800    2.90528300
 C                  4.35527200    1.74624200   -1.41375100
 C                  4.93314900    0.67565300   -2.07155500
 C                  3.61153800   -3.33997400    0.27654800
 Mn                 2.73634800   -0.02154400    0.44262800
 C                 -1.78767300    1.86221800   -0.83342600
 C                 -1.23749900    3.10410300   -1.19751200
 C                 -2.06547500    4.20555500   -1.26806700
 C                 -3.43055300    4.07580800   -0.99407600
 C                 -3.90212900    2.82846000   -0.63926500
 H                 -0.17633500    3.16530300   -1.42513900
 H                 -1.65385600    5.17333100   -1.55125200
 H                 -4.10860900    4.92242300   -1.05261600
 H                 -4.95171900    2.64881900   -0.40534200
 N                 -3.10168500    1.75268800   -0.55431300
 N                  1.02264800   -0.07917400   -0.77227000
 N                  0.17421800    0.79251000   -0.73282600
 N                 -1.11601900    0.65914300   -0.76252500
 H                 -0.29061200   -0.94852900    3.59653400
 H                  2.20214200    4.39717000    1.19705100
 H                  5.58491900    0.89558000   -2.91542500
 H                  3.85977000   -4.39712900    0.19818700
 C                 -3.06312700   -2.76030000   -0.67780500
 C                 -4.42402300   -2.92110300   -0.91670900
 C                 -4.98080600   -2.51232100   -2.12797000
 C                 -4.17085400   -1.92483900   -3.09882400
 C                 -2.81280600   -1.75199900   -2.87105600
 C                 -2.23558400   -2.18176000   -1.66099000
 H                 -2.62014600   -3.08892700    0.26070500
 H                 -5.05706600   -3.35571400   -0.14477700
 H                 -6.04867800   -2.62820100   -2.30118700
 H                 -4.60506600   -1.58799500   -4.03869200
 H                 -2.17636000   -1.28499700   -3.62110400
 C                 -0.84786200   -2.04832300   -1.43875200
 C                  0.36668400   -1.90434600   -1.25376400
 H                  1.35489100   -2.33086200   -1.28326600
 Zn                -3.80301900   -0.01112800    0.32678300
 Cl                -2.92540500   -0.68725400    2.30001900
 Cl                -6.07312400    0.16716200    0.14541200

67
2-TS3B-M06(6)   SCF Done:  E(RM06) =  -2960.0259055
 C                 -2.90410900    3.00358400    0.60857900
 C                 -3.58938400    4.15719800    0.07821700
 C                 -4.54310400    3.69297200   -0.77775800
 C                 -4.44394000    2.25406600   -0.77682000
 N                 -3.44083000    1.87210700    0.06608900
 H                 -3.37245300    5.18832800    0.34154100
 H                 -5.25932800    4.26820300   -1.35683000
 C                 -5.22548100   -0.01824200   -1.50605700
 C                 -6.12618500   -0.88052300   -2.23156600
 C                 -5.77715800   -2.16300900   -1.93032300
 C                 -4.66302600   -2.09102100   -1.01696700
 N                 -4.34843500   -0.78224400   -0.79200300
 H                 -6.92830700   -0.54043600   -2.87977500
 H                 -6.23640800   -3.08186600   -2.28249100
 C                 -2.97191900   -3.15355800    0.50490100
 C                 -2.33466800   -4.30767100    1.08888300
 C                 -1.37470900   -3.84282500    1.93808600
 C                 -1.41905000   -2.40201200    1.87497500
 N                 -2.39348700   -2.01988400    1.00010800
 H                 -2.59778800   -5.33986700    0.87761600
 H                 -0.70098500   -4.42092900    2.56463700
 C                  0.28094400    0.73299700    3.31757100
 C                 -0.08915400    2.01430400    3.03663400
 C                 -1.18219200    1.93867200    2.09671400
 N                 -1.45693600    0.63044200    1.82697500
 H                  1.07504100    0.39391100    3.97610600
 H                  0.34169600    2.93549800    3.41853400
 C                 -1.85341100    3.03062900    1.53378600
 C                 -5.25607200    1.38039300   -1.50826000
 C                 -0.59202300   -0.13023800    2.55773400
 C                 -0.58010500   -1.52913300    2.57843900
 C                 -4.01255100   -3.18271300   -0.43113500
 Mn                -2.72917700   -0.07148300    0.31664100
 C                  1.74661500    2.09220400   -0.49051100
 C                  1.02470300    3.28520200   -0.37100100
 C                  1.70358700    4.43305400   -0.00879000
 C                  3.07894000    4.38557700    0.22096800
 C                  3.71931200    3.17201600    0.06721100
 H                 -0.04702000    3.28895000   -0.55411300
 H                  1.16014600    5.37063200    0.09474100
 H                  3.64168900    5.26961600    0.50622100
 H                  4.79292300    3.06920400    0.22537700
 N                  3.06673000    2.05075000   -0.28061600
 N                 -0.93007000    0.11037800   -1.28944100
 N                 -0.05521000    0.85798800   -1.01784800
 N                  1.18781700    0.84890600   -0.80495500
 H                 -6.01875700    1.84398000   -2.13502900
 H                 -1.52526000    4.01840200    1.86316100
 H                  0.15935400   -1.99275800    3.23341200
 H                 -4.37189100   -4.17069300   -0.72171700
 C                  3.14356300   -2.37089400   -1.55613600
 C                  4.36981800   -2.89010800   -1.16533500
 C                  4.50698100   -3.49674100    0.08366100
 C                  3.41988300   -3.57758600    0.95041000
 C                  2.19122100   -3.05430300    0.57837100
 C                  2.04040100   -2.44792300   -0.68192400
 H                  3.02231400   -1.90640800   -2.53404700
 H                  5.22190800   -2.81418600   -1.83780400
 H                  5.47298600   -3.89465300    0.38775000
 H                  3.53615400   -4.04294000    1.92691400
 H                  1.32951800   -3.11095300    1.24123200
 C                  0.76808900   -2.00604900   -1.10488000
 C                 -0.37386800   -1.70296700   -1.48077900
 H                 -1.29088800   -2.06688800   -1.91485400
 Zn                 4.22640000    0.32618300   -0.58988100
 Cl                 5.01999700    0.35203100   -2.69793600
 Cl                 5.12906400   -0.18695900    1.39913000

63
1-TS3A-BPW91(4)   SCF Done:  E(RM06) =  -1927.8141803
 C                 -1.47913200    1.73078200   -1.61780000
 C                 -2.31170900    2.90441000   -1.54233100
 C                 -1.51452600    3.93022000   -1.10452000
 C                 -0.19913700    3.37982700   -0.88755300
 N                 -0.18189900    2.03044800   -1.22425800
 H                 -3.36899300    2.92525100   -1.80132900
 H                 -1.78314900    4.97152800   -0.93084500
 C                  2.13238000    3.55502300   -0.09453600
 C                  3.23411700    4.29163700    0.47931800
 C                  4.27884300    3.41311300    0.60195500
 C                  3.82365900    2.14469200    0.08226000
 N                  2.49962500    2.23789700   -0.32761800
 H                  3.20115700    5.34877600    0.74044300
 H                  5.28371300    3.60130700    0.97850400
 C                  4.25369600   -0.14692800   -0.73251400
 C                  5.15251200   -1.22953300   -1.04885500
 C                  4.43108800   -2.15153000   -1.76217500
 C                  3.08577000   -1.64286700   -1.86458100
 N                  2.98448200   -0.40864200   -1.23458400
 H                  6.20568400   -1.25926600   -0.77179300
 H                  4.76686600   -3.09806100   -2.18383900
 C                 -0.37205400   -2.58585100   -3.14402600
 C                 -1.49552300   -1.82213200   -2.98190100
 C                 -1.07856800   -0.60481400   -2.32388400
 N                  0.28433400   -0.63039900   -2.06794000
 H                 -0.27893200   -3.56651300   -3.60887200
 H                 -2.51898300   -2.03748900   -3.28454000
 C                 -1.91656200    0.48284100   -2.06948100
 C                  0.87657100    4.09314800   -0.36625800
 C                  0.72691400   -1.84951200   -2.56037400
 C                  2.03597600   -2.31470000   -2.48676900
 C                  4.63269000    1.02197200   -0.07502000
 Mn                 1.30854300    0.70646900   -0.95002300
 C                 -0.00723800    0.88006000    1.55262500
 C                  0.62764700    1.72681600    2.49969300
 C                 -0.13536400    2.43891700    3.42650900
 C                 -1.53251000    2.30895200    3.40659000
 C                 -2.10276900    1.46316100    2.45039500
 H                  1.71559200    1.80241100    2.48636800
 H                  0.35509700    3.08586800    4.15971100
 H                 -2.17054900    2.84318000    4.11367200
 H                 -3.18576600    1.32097600    2.38669800
 N                 -1.37657200    0.76640200    1.54914500
 N                  0.75076300    0.11613500    0.67099300
 H                  0.71756400    5.14937100   -0.13859700
 H                 -2.96842300    0.38536200   -2.34261800
 H                  2.25188300   -3.28906100   -2.93011400
 H                  5.66571100    1.09205600    0.27320300
 C                  1.39720700   -2.49440400    1.51197800
 C                  2.54370700   -1.84208200    2.00628300
 C                  3.57434600   -2.58408500    2.59887100
 C                  3.47864700   -3.97984400    2.69866200
 C                  2.33945100   -4.63725800    2.20417800
 C                  1.30240700   -3.90526400    1.61884900
 H                  2.61023400   -0.75800100    1.91916100
 H                  4.45669200   -2.06600000    2.98520100
 H                  4.28591400   -4.55457100    3.16176900
 H                  2.25500900   -5.72506300    2.28017200
 H                  0.40736500   -4.40669900    1.24367900
 C                  0.23763700   -1.80206400    0.94855900
 N                 -0.91660400   -2.01945300    0.65747400
 Cu                -2.34937000   -0.69357600    0.42082400
 I                 -4.92293300   -0.73578000    0.15289100

63
1-TS3A-BPW91(6)   SCF Done:  E(RM06) =  -1927.8245011
 C                 -1.46660100    1.70043300   -1.74366300
 C                 -2.40290100    2.79667900   -1.65775500
 C                 -1.72683100    3.85342700   -1.10572500
 C                 -0.38368100    3.39776300   -0.83114200
 N                 -0.23653800    2.07897500   -1.23273800
 H                 -3.43991000    2.74664000   -1.98553700
 H                 -2.09652500    4.85459700   -0.88739800
 C                  1.88629900    3.71734500    0.10126300
 C                  2.88808600    4.51054200    0.76991800
 C                  4.00124200    3.71893700    0.90724700
 C                  3.68897700    2.44681800    0.30303000
 N                  2.38455700    2.45166500   -0.17084200
 H                  2.74810100    5.54335000    1.08709400
 H                  4.96230700    3.97308800    1.35295800
 C                  4.36242100    0.23752000   -0.58586500
 C                  5.36607900   -0.75510200   -0.89120800
 C                  4.76613000   -1.69785600   -1.68568500
 C                  3.38949300   -1.29498600   -1.85056300
 N                  3.15442900   -0.10945500   -1.17167800
 H                  6.40035200   -0.71322600   -0.55152200
 H                  5.20478800   -2.59292900   -2.12511200
 C                  0.10183100   -2.42936900   -3.40426800
 C                 -1.08720800   -1.75413100   -3.29517400
 C                 -0.81750400   -0.54889100   -2.54901500
 N                  0.51778600   -0.50437400   -2.17949000
 H                  0.30011500   -3.37360700   -3.91004500
 H                 -2.06376600   -2.02711600   -3.69227100
 C                 -1.75592800    0.45742100   -2.31041600
 C                  0.60288900    4.16511300   -0.21431800
 C                  1.09499100   -1.65175300   -2.70326500
 C                  2.43392400   -2.01609900   -2.56575800
 C                  4.60124500    1.40324000    0.14178200
 Mn                 1.37629200    0.86715000   -0.95955700
 C                 -0.09452600    0.66068200    1.80921800
 C                  0.49109100    1.44282100    2.86847500
 C                 -0.30993700    2.11551700    3.77958600
 C                 -1.71338000    2.01471700    3.68928100
 C                 -2.23615200    1.22151600    2.67123900
 H                  1.57908800    1.49691400    2.92571700
 H                  0.15457400    2.70886400    4.57362700
 H                 -2.37811300    2.51930100    4.39259200
 H                 -3.31563900    1.08140900    2.55976400
 N                 -1.48265700    0.56944400    1.75279600
 N                  0.70868400    0.05226800    0.91347800
 H                  0.34675100    5.19113900    0.05808900
 H                 -2.77668100    0.28770200   -2.65620000
 H                  2.75462600   -2.94503300   -3.04178800
 H                  5.60324100    1.54357200    0.55319100
 C                  1.30413500   -2.86965100    1.43976700
 C                  2.43983100   -2.23031100    1.97529800
 C                  3.51100700   -2.99778900    2.44837200
 C                  3.46169400   -4.39897600    2.38806500
 C                  2.33145600   -5.03941500    1.85247500
 C                  1.25242400   -4.28578400    1.38156400
 H                  2.45626300   -1.14032700    2.00086100
 H                  4.38875900   -2.49751400    2.86645500
 H                  4.30155400   -4.99341900    2.75897900
 H                  2.28779300   -6.13097800    1.80493300
 H                  0.36558800   -4.77414500    0.97130000
 C                  0.13270200   -2.15282600    0.98329400
 N                 -1.00896100   -2.15538400    0.62482500
 Cu                -2.42266700   -0.79387700    0.54558600
 I                 -4.92215200   -0.72682800   -0.06301100

63
1-TS3A-iso-BPW91(4)   SCF Done:  E(RM06) =  -1927.7955984
 C                 -3.76823300    2.00020000   -1.16957600
 C                 -4.98950300    1.91347900   -1.93784400
 C                 -5.56600700    0.70580600   -1.63820100
 C                 -4.68067100    0.03477600   -0.71285100
 N                 -3.57965100    0.83531900   -0.44321400
 H                 -5.36551500    2.69883600   -2.59281600
 H                 -6.50526900    0.29338100   -2.00534900
 C                 -3.97793800   -1.94563700    0.60105900
 C                 -4.14613100   -3.31253800    1.03631400
 C                 -3.03046300   -3.63965200    1.76481900
 C                 -2.19448100   -2.46290200    1.80600900
 N                 -2.77688400   -1.44008800    1.07450600
 H                 -5.00974100   -3.93471600    0.80390200
 H                 -2.79649700   -4.58195700    2.25908000
 C                 -0.35445200   -1.14715500    2.81101900
 C                  0.69400600   -0.97961200    3.79371100
 C                  0.97360800    0.36044500    3.85286000
 C                  0.12256100    1.01038400    2.87933000
 N                 -0.67983500    0.07555800    2.24794300
 H                  1.13385500   -1.78976900    4.37391700
 H                  1.69561400    0.87366300    4.48696000
 C                 -0.51091100    4.39650700    1.24143800
 C                 -1.32940500    4.59514300    0.15821200
 C                 -1.95166900    3.32618300   -0.13772500
 N                 -1.48358700    2.35264100    0.73168200
 H                  0.11163000    5.12318700    1.76169300
 H                 -1.52478900    5.52163000   -0.38078000
 C                 -2.97237400    3.14302100   -1.07319600
 C                 -4.87807700   -1.25310800   -0.21210800
 C                 -0.60150000    2.99659200    1.58547500
 C                  0.13749300    2.37678000    2.59553300
 C                 -1.02701300   -2.34497000    2.56491200
 Mn                -1.95167100    0.37721500    0.69047800
 C                 -0.67200500   -1.34313500   -1.51635300
 C                 -1.88918500   -1.74058500   -2.15642500
 C                 -1.93554400   -2.90205000   -2.91275500
 C                 -0.77575700   -3.68918300   -3.07590300
 C                  0.38677700   -3.24624100   -2.45673100
 H                 -2.76315000   -1.10136000   -2.04930100
 H                 -2.87319900   -3.18896500   -3.39836900
 H                 -0.77317400   -4.60335300   -3.67180400
 H                  1.32751300   -3.79599400   -2.54857200
 N                  0.45183200   -2.12232300   -1.70004200
 N                 -0.65787600   -0.20741900   -0.75180700
 H                 -5.79054800   -1.77459200   -0.50975200
 H                 -3.24323900    3.99894500   -1.69557000
 H                  0.80232300    3.00712200    3.19013900
 H                 -0.67381800   -3.23704400    3.08679600
 C                  2.19678400    2.56124600   -0.86580000
 C                  2.95144100    3.06387500    0.23148500
 C                  3.70618600    4.22807800    0.07540100
 C                  3.72917300    4.90811300   -1.15469800
 C                  2.98681400    4.41383200   -2.24183100
 C                  2.22129700    3.25429300   -2.11073500
 H                  2.94896600    2.52000200    1.17702300
 H                  4.29222000    4.60259300    0.91917700
 H                  4.32713000    5.81625500   -1.26759400
 H                  3.00445200    4.93782500   -3.20134700
 H                  1.64201700    2.86807100   -2.95211300
 C                  1.45813700    1.36774200   -0.75279900
 N                  1.00215800    0.25564500   -0.73751500
 Cu                 2.12274700   -1.51849500   -0.81994600
 I                  4.44253700   -1.92059400    0.04807600

63
1-TS3A-iso-BPW91(6)   SCF Done:  E(RM06) =  -1927.7889792
 C                 -2.25901000    1.75523500    2.88614000
 C                 -2.84019500    3.03820500    3.20530500
 C                 -3.68905200    3.35985000    2.17738000
 C                 -3.64405400    2.26374300    1.23772500
 N                 -2.75720600    1.29505000    1.67930900
 H                 -2.61778700    3.61044600    4.10527900
 H                 -4.31247900    4.24611200    2.06479900
 C                 -4.51831800    1.05130500   -0.73664500
 C                 -5.46285600    0.89894900   -1.81821600
 C                 -5.27225400   -0.35555300   -2.34092800
 C                 -4.19702500   -0.96479500   -1.59438400
 N                 -3.74393800   -0.09341400   -0.61672600
 H                 -6.18968600    1.65398600   -2.11590900
 H                 -5.80593300   -0.83599900   -3.16037700
 C                 -2.60413700   -2.81042600   -1.16423400
 C                 -2.02824800   -4.09794700   -1.47675100
 C                 -0.98991700   -4.29489400   -0.60264800
 C                 -0.94375900   -3.13851000    0.26125500
 N                 -1.93082500   -2.23487900   -0.09971100
 H                 -2.38104700   -4.75723900   -2.26906600
 H                 -0.31935600   -5.14975600   -0.52569000
 C                  0.66382100   -1.90914500    3.48687200
 C                  0.28282500   -0.78045700    4.16424800
 C                 -0.72691000   -0.12829600    3.36221800
 N                 -0.97607400   -0.86711000    2.21888600
 H                  1.40992800   -2.65111300    3.76638400
 H                  0.65398000   -0.40408500    5.11675200
 C                 -1.32546000    1.08987900    3.68071900
 C                 -4.44261400    2.16755700    0.09760000
 C                 -0.12957600   -1.96143200    2.28085000
 C                 -0.08074400   -2.99832900    1.34851900
 C                 -3.66983200   -2.23050900   -1.85288200
 Mn                -2.14485500   -0.34400800    0.63761600
 C                 -0.21759800    0.53960700   -1.80442200
 C                 -1.08060300    0.96385200   -2.85925500
 C                 -0.64152700    0.95443900   -4.17880100
 C                  0.68416400    0.56877800   -4.46172500
 C                  1.50006800    0.18970400   -3.39745000
 H                 -2.08598500    1.29375300   -2.59583300
 H                 -1.31279200    1.26885500   -4.98355400
 H                  1.07812000    0.56513400   -5.47977700
 H                  2.53613500   -0.11620100   -3.56484500
 N                  1.07847700    0.15240600   -2.10663300
 N                 -0.65670900    0.51254800   -0.51473800
 H                 -5.10981200    3.00431700   -0.12092100
 H                 -1.02427500    1.57075400    4.61374200
 H                  0.65467500   -3.78759200    1.51358500
 H                 -4.11499300   -2.80484100   -2.66810200
 C                  2.35559700    2.96617500   -0.11836100
 C                  2.10604000    4.29494700   -0.57788600
 C                  3.17578100    5.14331400   -0.86496600
 C                  4.50309400    4.70369800   -0.70514200
 C                  4.75562000    3.39592500   -0.25053400
 C                  3.70402300    2.52769500    0.04348400
 H                  1.07496900    4.63447800   -0.70035800
 H                  2.97429000    6.15886400   -1.21769800
 H                  5.33472900    5.37573200   -0.93313300
 H                  5.78474100    3.04829300   -0.12417300
 H                  3.89859100    1.51074600    0.39334000
 C                  1.27617700    2.11892000    0.19118300
 N                  0.30803200    1.48150000    0.53607400
 Cu                 2.23332500   -0.70011000   -0.79053700
 I                  4.03802900   -1.89024300    0.42426200

64
2-TS3-BPW91(4)   SCF Done:  E(RM06) =  -1812.265734
 C                 -1.77786000    1.77987800   -2.58447200
 C                 -1.66643500    1.69594700   -4.01778200
 C                 -1.79707200    0.36876300   -4.35238800
 C                 -1.99014000   -0.35545500   -3.12254000
 N                 -1.97662100    0.51841200   -2.04594100
 H                 -1.51002800    2.54812000   -4.67844800
 H                 -1.76973300   -0.08558300   -5.34220500
 C                 -2.40551600   -2.44494400   -1.85766000
 C                 -2.68095300   -3.86548400   -1.79576600
 C                 -2.86189300   -4.18085000   -0.47705000
 C                 -2.69488400   -2.95620600    0.27826700
 N                 -2.40772300   -1.89736100   -0.57854800
 H                 -2.73368800   -4.52138800   -2.66415700
 H                 -3.09381000   -5.14995400   -0.03620800
 C                 -2.69020200   -1.68030700    2.40236500
 C                 -2.81796600   -1.59415600    3.83420700
 C                 -2.65127900   -0.27180300    4.17191900
 C                 -2.42547200    0.44812000    2.94529000
 N                 -2.44867500   -0.42386000    1.86731800
 H                 -3.01395700   -2.44104300    4.49116300
 H                 -2.68602000    0.18346700    5.16113000
 C                 -1.94387800    3.98700900    1.59980100
 C                 -1.79490000    4.30484900    0.27773400
 C                 -1.82510400    3.05994900   -0.46298700
 N                 -1.99133600    1.98859600    0.40540400
 H                 -1.97932600    4.65530200    2.45974100
 H                 -1.68011000    5.28893900   -0.17584500
 C                 -1.70701000    2.96566800   -1.84644800
 C                 -2.18821100   -1.73713000   -3.03515300
 C                 -2.06713400    2.54501300    1.67604300
 C                 -2.24467400    1.83232000    2.85755500
 C                 -2.80684700   -2.86114000    1.66235900
 Mn                -2.04390100    0.02816600   -0.07405900
 C                  3.03702900    1.74534100   -0.01273600
 C                  2.58129600    2.90735700    0.65868100
 C                  3.46282300    3.98027600    0.79469700
 C                  4.76594400    3.87149400    0.28087800
 C                  5.11858700    2.67228300   -0.35312800
 H                  1.56594100    2.95066700    1.05687900
 H                  3.13821500    4.89215000    1.30496300
 H                  5.48638300    4.68800800    0.37144300
 H                  6.12651000    2.53906100   -0.76475800
 N                  4.28771200    1.62704800   -0.50956400
 N                  0.10959900   -0.14468200    0.12077400
 N                  1.00663100    0.65710200    0.02159400
 N                  2.26458800    0.58304200   -0.19657900
 H                 -2.19598800   -2.30202200   -3.97009200
 H                 -1.56162500    3.89453500   -2.40270600
 H                 -2.26859900    2.40085700    3.79002700
 H                 -3.01647400   -3.78039000    2.21420800
 C                  4.47403100   -2.00821700   -0.94135800
 C                  5.83640900   -2.31051800   -0.87003100
 C                  6.37770100   -2.89618100    0.28720300
 C                  5.54470600   -3.17706200    1.38223800
 C                  4.17844000   -2.88329700    1.32291600
 C                  3.62201900   -2.29831000    0.15505300
 H                  4.05456900   -1.52937800   -1.82771200
 H                  6.48373800   -2.07920000   -1.72069600
 H                  7.44567300   -3.12704000    0.33697600
 H                  5.96084800   -3.62789100    2.28781700
 H                  3.52544500   -3.10427500    2.17086500
 C                  2.21688300   -2.07441700    0.08708400
 C                  0.97146900   -2.04028000    0.08322100
 H                  0.01086600   -2.52624200    0.02981200

64
2-TS3-BPW91(6)   SCF Done:  E(RM06) =  -1812.2843381
 C                 -2.40049600    2.15990400   -2.11801000
 C                 -2.54420900    2.36131200   -3.55061500
 C                 -2.61901600    1.11425000   -4.12384100
 C                 -2.52169600    0.14599400   -3.04390600
 N                 -2.38120600    0.80964400   -1.84466700
 H                 -2.59469400    3.32993600   -4.04854800
 H                 -2.74013900    0.86988500   -5.17943400
 C                 -2.57868100   -2.22303100   -2.16116700
 C                 -2.77344300   -3.64995000   -2.35020900
 C                 -2.75169100   -4.22751100   -1.10263900
 C                 -2.54179300   -3.15669700   -0.14368000
 N                 -2.42252900   -1.95578700   -0.81597800
 H                 -2.92608100   -4.14124300   -3.31145200
 H                 -2.88244800   -5.28018500   -0.85086400
 C                 -2.37919000   -2.29024800    2.22583300
 C                 -2.39613300   -2.48368800    3.66639300
 C                 -2.29369200   -1.23799800    4.23808100
 C                 -2.21644400   -0.27806000    3.14937900
 N                 -2.25908400   -0.94657800    1.94480300
 H                 -2.48602000   -3.44591100    4.17104800
 H                 -2.28527300   -0.98795500    5.29922300
 C                 -2.16035800    3.53032000    2.46835900
 C                 -2.21388100    4.10796000    1.22169700
 C                 -2.23434900    3.02570300    0.25277200
 N                 -2.18315000    1.81742000    0.91755300
 H                 -2.14470200    4.03059600    3.43685800
 H                 -2.25184700    5.17016300    0.97866400
 C                 -2.31805600    3.17731400   -1.14622300
 C                 -2.59536600   -1.25380300   -3.18406600
 C                 -2.14935200    2.09169400    2.26938600
 C                 -2.14581300    1.12197400    3.29167700
 C                 -2.49562400   -3.30673600    1.25724600
 Mn                -1.91681400   -0.07316700    0.03541900
 C                  3.16487400    2.01476900   -0.02541500
 C                  2.45974500    3.23367600   -0.16196000
 C                  3.19777600    4.41844000   -0.16605700
 C                  4.59549300    4.36060600   -0.04105500
 C                  5.18918500    3.09749800    0.08346600
 H                  1.37218300    3.23855300   -0.26008100
 H                  2.68487500    5.37914000   -0.26807000
 H                  5.20627700    5.26639900   -0.04116700
 H                  6.27696500    3.00183300    0.18182500
 N                  4.50412600    1.93999300    0.09427400
 N                  0.41667100   -0.14877800   -0.10791900
 N                  1.28497500    0.66568900   -0.05240500
 N                  2.54347900    0.74494300   -0.01176800
 H                 -2.72066100   -1.63160000   -4.20297000
 H                 -2.35241500    4.20551700   -1.51817500
 H                 -2.12074700    1.50247900    4.31685700
 H                 -2.59551100   -4.32784700    1.63657500
 C                  4.67875800   -2.31629100   -1.34523900
 C                  6.05463200   -2.55839000   -1.31357800
 C                  6.71478700   -2.73917900   -0.08659100
 C                  5.99089700   -2.67687700    1.11599000
 C                  4.61454000   -2.43614600    1.09935000
 C                  3.93965200   -2.25206800   -0.13533800
 H                  4.15978600   -2.17212500   -2.29564200
 H                  6.61639100   -2.60504900   -2.25061400
 H                  7.79193200   -2.92724800   -0.06756400
 H                  6.50313000   -2.81552100    2.07210300
 H                  4.04629900   -2.38359100    2.03078200
 C                  2.52947100   -2.07298800   -0.16448500
 C                  1.28519400   -2.03631800   -0.19668500
 H                  0.32572300   -2.52549800   -0.25530600

67
2-TS3B-BPW91(4)   SCF Done:  E(RM06) =  -2959.997953
 C                  2.27968300    2.25711300    2.29386400
 C                  1.89395400    2.43220400    3.67194100
 C                  1.87956300    1.18496200    4.24481000
 C                  2.26878200    0.24824600    3.22052100
 N                  2.50963600    0.91622400    2.02877900
 H                  1.65977100    3.39105600    4.13270300
 H                  1.63144000    0.91319600    5.26989900
 C                  2.87559400   -2.02881600    2.46280400
 C                  3.14753200   -3.42541800    2.71964600
 C                  3.61631700   -3.96357200    1.55115800
 C                  3.62106000   -2.90106200    0.56975400
 N                  3.16333800   -1.71871700    1.13995200
 H                  3.00258000   -3.91483000    3.68194200
 H                  3.93246500   -4.98735300    1.35454600
 C                  4.00438800   -2.03943500   -1.72094900
 C                  4.37609900   -2.21774800   -3.10200400
 C                  4.23889500   -0.99603000   -3.71411100
 C                  3.79497300   -0.06792700   -2.70469400
 N                  3.64623200   -0.71918700   -1.48894800
 H                  4.70078800   -3.16142200   -3.53889800
 H                  4.43414800   -0.73446100   -4.75349500
 C                  3.17650800    3.65033900   -2.13681400
 C                  2.85624400    4.21168300   -0.92902000
 C                  2.73844100    3.12831900    0.02210900
 N                  2.99452600    1.91493600   -0.60115500
 H                  3.35465000    4.14693400   -3.09009300
 H                  2.71262000    5.26405300   -0.68626200
 C                  2.39604700    3.29074600    1.36297800
 C                  2.42595900   -1.12410400    3.42138800
 C                  3.26606600    2.22196300   -1.92731000
 C                  3.60447300    1.29958100   -2.91471200
 C                  4.00238000   -3.05482700   -0.76226100
 Mn                 2.89516100    0.07327000    0.22675100
 C                 -2.00212400    1.69561800   -0.76240000
 C                 -1.45895000    2.79972600   -1.46666600
 C                 -2.29221700    3.85326900   -1.82930200
 C                 -3.66234600    3.80187600   -1.51101500
 C                 -4.13341200    2.68617100   -0.82347000
 H                 -0.39898200    2.79622200   -1.72128200
 H                 -1.88148300    4.70942000   -2.37198700
 H                 -4.34844500    4.60296100   -1.79059700
 H                 -5.18700100    2.57756900   -0.55284500
 N                 -3.32895900    1.66216700   -0.44651400
 N                  0.86257200   -0.17435800   -0.28502800
 N                 -0.01455500    0.66128700   -0.39135600
 N                 -1.31223000    0.55020400   -0.38765700
 H                  2.21499400   -1.51224500    4.42005500
 H                  2.20023700    4.30662500    1.71298800
 H                  3.77639900    1.68183400   -3.92331900
 H                  4.32195900   -4.04890100   -1.08280800
 C                 -3.37645200   -2.77100900   -0.21969500
 C                 -4.68874800   -3.06117600   -0.61191300
 C                 -5.03857900   -3.07412100   -1.97333200
 C                 -4.06574900   -2.79642500   -2.94804300
 C                 -2.74966100   -2.50804400   -2.57445900
 C                 -2.38216700   -2.49480700   -1.20186900
 H                 -3.09330700   -2.78828400    0.83596100
 H                 -5.44296100   -3.27616600    0.14878200
 H                 -6.06714300   -3.29447200   -2.26988500
 H                 -4.33563700   -2.80349000   -4.00788700
 H                 -1.99027700   -2.29510600   -3.33070300
 C                 -1.03762700   -2.26594700   -0.81995800
 C                  0.15510000   -2.10550200   -0.49654100
 H                  1.11224300   -2.54515700   -0.26616600
 Zn                -4.17839200    0.15971300    0.80325300
 Cl                -3.41571700   -0.26106100    2.92113200
 Cl                -6.42901200    0.11435000    0.29909600

67
2-TS3B-BPW91(6)   SCF Done:  E(RM06) =  -2960.0129432
 C                 -3.26080700    2.95760400   -0.72825300
 C                 -3.48897100    3.80782300   -1.88082200
 C                 -3.69344900    2.98364500   -2.95143600
 C                 -3.59178300    1.62153600   -2.46441800
 N                 -3.31861000    1.64730600   -1.12203700
 H                 -3.50516000    4.89105200   -1.86516600
 H                 -3.90561300    3.26612700   -3.97557400
 C                 -3.76920900   -0.87594100   -2.78750000
 C                 -4.08994500   -2.03733800   -3.59268900
 C                 -4.02203100   -3.12747000   -2.77043600
 C                 -3.65727300   -2.64450800   -1.45357100
 N                 -3.49281100   -1.28264400   -1.50726600
 H                 -4.35074900   -2.01522800   -4.64394000
 H                 -4.21645800   -4.16269400   -3.02388900
 C                 -3.25682800   -2.99117600    1.01365000
 C                 -3.19452700   -3.83233400    2.19311500
 C                 -2.96438500   -3.00915400    3.25926700
 C                 -2.88708000   -1.65650600    2.74238400
 N                 -3.05216000   -1.68775600    1.38267500
 H                 -3.32504200   -4.90781100    2.20067400
 H                 -2.87252200   -3.28456800    4.30305200
 C                 -2.62260300    2.01537600    3.91495300
 C                 -2.71839600    3.10580100    3.09671000
 C                 -2.88111900    2.60878900    1.74414700
 N                 -2.87155000    1.23908400    1.76827500
 H                 -2.50462600    2.00223900    4.99177300
 H                 -2.69546900    4.15138700    3.37981800
 C                 -3.04387000    3.39470200    0.59000100
 C                 -3.78360200    0.45836200   -3.22734100
 C                 -2.72658100    0.84088800    3.07119800
 C                 -2.71658900   -0.49283300    3.51076500
 C                 -3.52054100   -3.42749100   -0.29522600
 Mn                -2.86087100   -0.02744500    0.08181800
 C                  2.09481700    2.18069600    0.04009100
 C                  1.27868200    3.29619300    0.29782200
 C                  1.88241700    4.52210100    0.53072600
 C                  3.27833500    4.62989200    0.50433700
 C                  4.01432700    3.48675000    0.24117400
 H                  0.20063600    3.18444700    0.31107100
 H                  1.26801500    5.39471400    0.73292100
 H                  3.78086200    5.57369800    0.68298100
 H                  5.09934400    3.50545400    0.21094100
 N                  3.43715000    2.29071800    0.01202400
 N                 -0.45271500   -0.09080500   -0.35202500
 N                  0.37922200    0.73439300   -0.17126400
 N                  1.64456200    0.87954000   -0.21506400
 H                 -4.01169100    0.61026600   -4.27917000
 H                 -3.03551700    4.47135600    0.74057100
 H                 -2.59846000   -0.64126200    4.58102100
 H                 -3.67437600   -4.49620500   -0.42063600
 C                  3.47318000   -2.90079800   -1.11714300
 C                  4.64874200   -3.51983800   -0.71131900
 C                  4.74298200   -4.07875800    0.56865000
 C                  3.65645600   -4.02531000    1.44933100
 C                  2.47176600   -3.41544900    1.05815500
 C                  2.36800200   -2.84129900   -0.23276700
 H                  3.39198300   -2.46118600   -2.10542600
 H                  5.49647800   -3.55863900   -1.38815000
 H                  5.66857800   -4.55241700    0.88258400
 H                  3.73911700   -4.45694700    2.44217800
 H                  1.62046100   -3.36879600    1.72983600
 C                  1.14947600   -2.27804300   -0.65242600
 C                  0.04881400   -1.80418700   -0.98177900
 H                 -0.87624500   -2.02914600   -1.48211000
 Zn                 4.58594900    0.56156600   -0.36986400
 Cl                 5.16075700    0.23857200   -2.55037400
 Cl                 5.66440100   -0.06774300    1.52694800

63
1-TS3A-B3LYP-D3(4)   SCF Done:  E(RM06) =  -1927.838971
 C                 -1.62352400    0.83789700   -1.89678100
 C                 -2.74820500    1.73519100   -1.94524700
 C                 -2.28511500    2.96842700   -1.59707400
 C                 -0.87956500    2.82940100   -1.31658100
 N                 -0.48988100    1.52090500   -1.51352600
 H                 -3.75630600    1.43167700   -2.19236700
 H                 -2.83641100    3.89620700   -1.51522300
 C                  1.28035000    3.71498700   -0.53640100
 C                  2.11265800    4.77864300   -0.04320800
 C                  3.33741800    4.23884900    0.22191600
 C                  3.26545700    2.84329200   -0.11925600
 N                  1.99960400    2.53897600   -0.57938000
 H                  1.78648200    5.80351200    0.07980100
 H                  4.22327100    4.73191500    0.60164100
 C                  4.29330300    0.62679200   -0.43698300
 C                  5.42876600   -0.25556200   -0.44237000
 C                  5.00316300   -1.45121300   -0.94286600
 C                  3.60294300   -1.31078800   -1.23716700
 N                  3.18426400   -0.03432200   -0.92387300
 H                  6.42149100    0.02125600   -0.11086500
 H                  5.57210100   -2.35887900   -1.09697900
 C                  0.59611600   -3.27276400   -2.45982400
 C                 -0.66704600   -2.76972900   -2.56770600
 C                 -0.60084000   -1.38387500   -2.19176800
 N                  0.69121000   -1.05301900   -1.84033000
 H                  0.94074200   -4.27845200   -2.66377900
 H                 -1.57347100   -3.27469300   -2.87500600
 C                 -1.68712700   -0.51829800   -2.19234700
 C                 -0.05830700    3.85634000   -0.87685700
 C                  1.44000600   -2.20186900   -2.00025100
 C                  2.79529400   -2.32498400   -1.73230600
 C                  4.32745400    1.95381700   -0.02973800
 Mn                 1.27594500    0.67628600   -0.96734900
 C                 -0.16694900    1.08294500    1.58940500
 C                  0.34941800    2.18693700    2.33134800
 C                 -0.51930800    3.09966400    2.89735000
 C                 -1.90522500    2.91587000    2.77037000
 C                 -2.34359300    1.80333400    2.07115800
 H                  1.42443500    2.29771100    2.41574600
 H                 -0.12300300    3.94856100    3.44928000
 H                 -2.61787100    3.60710400    3.20684400
 H                 -3.40150800    1.58863400    1.94629200
 N                 -1.52052000    0.91565600    1.47728300
 N                  0.71925600    0.27115300    0.96060100
 H                 -0.50166600    4.84017800   -0.76663500
 H                 -2.65667700   -0.92675100   -2.45193100
 H                  3.25442000   -3.29279800   -1.90240300
 H                  5.27085800    2.33778000    0.34456000
 C                  1.67059300   -2.32227400    1.59190400
 C                  2.75437600   -1.55257300    2.03073000
 C                  3.96133200   -2.17574400    2.34374400
 C                  4.09592900   -3.55975700    2.21333100
 C                  3.01474000   -4.32949800    1.77153700
 C                  1.80265900   -3.71860700    1.46420200
 H                  2.63622000   -0.47937800    2.10352700
 H                  4.80124200   -1.57541100    2.68045400
 H                  5.04077900   -4.03959900    2.45426100
 H                  3.11535400   -5.40640400    1.66904400
 H                  0.95540700   -4.30312600    1.11969100
 C                  0.37549500   -1.75736500    1.26445000
 N                 -0.77146800   -1.94948300    1.02529700
 Cu                -2.36586400   -0.82880800    0.69876100
 I                 -4.86957900   -0.98707000    0.13586600

63
1-TS3A-B3LYP-D3(6)   SCF Done:  E(RM06) =  -1927.8360899
 C                 -1.62509100    0.84436500   -1.91687300
 C                 -2.74848000    1.74292100   -1.96177200
 C                 -2.28559300    2.97328200   -1.60283200
 C                 -0.88112400    2.83186500   -1.32075800
 N                 -0.49031800    1.52409500   -1.52961800
 H                 -3.75674300    1.44157800   -2.21089600
 H                 -2.83730500    3.89991200   -1.51181500
 C                  1.27355700    3.70830800   -0.51542000
 C                  2.10144300    4.76414900   -0.00282200
 C                  3.32900400    4.22351300    0.25243100
 C                  3.26243500    2.83530300   -0.11337200
 N                  1.99600500    2.53368600   -0.57615200
 H                  1.77212500    5.78543100    0.13985200
 H                  4.21264000    4.71313000    0.64159100
 C                  4.29493000    0.62668700   -0.46460800
 C                  5.42826300   -0.25863300   -0.46978000
 C                  4.99765500   -1.45620300   -0.96057400
 C                  3.59677300   -1.31377200   -1.25095200
 N                  3.18282400   -0.03250200   -0.94842300
 H                  6.42192900    0.01638000   -0.13965800
 H                  5.56263000   -2.36749600   -1.10739900
 C                  0.57513300   -3.28353800   -2.41961000
 C                 -0.68582400   -2.77559300   -2.53606400
 C                 -0.61276400   -1.38444900   -2.18446300
 N                  0.68091400   -1.05464600   -1.83495100
 H                  0.91405000   -4.29449800   -2.60617700
 H                 -1.59493800   -3.28152100   -2.83359400
 C                 -1.69318000   -0.51274100   -2.20513900
 C                 -0.06326600    3.85293700   -0.86242400
 C                  1.42467900   -2.21007500   -1.98019900
 C                  2.78237200   -2.33268600   -1.72403300
 C                  4.32934600    1.94939700   -0.04571500
 Mn                 1.28564600    0.69261300   -1.03085200
 C                 -0.18439800    1.10531600    1.60824600
 C                  0.30361500    2.21702900    2.35969900
 C                 -0.58468700    3.12432400    2.90242500
 C                 -1.96606800    2.93028000    2.74078500
 C                 -2.37859200    1.81235600    2.03436400
 H                  1.37559800    2.33722400    2.46868600
 H                 -0.20879900    3.97872300    3.46033800
 H                 -2.69455500    3.61761300    3.15695200
 H                 -3.43192000    1.59050100    1.88472600
 N                 -1.53519900    0.92707600    1.46568900
 N                  0.71914000    0.29453000    1.01072400
 H                 -0.50862100    4.83438600   -0.73988400
 H                 -2.66393400   -0.91980000   -2.46213300
 H                  3.23701900   -3.30441200   -1.88326000
 H                  5.27330600    2.33137500    0.32911400
 C                  1.68764800   -2.31339900    1.61316500
 C                  2.76682000   -1.53048500    2.04007300
 C                  3.98360600   -2.13911900    2.34348200
 C                  4.13296700   -3.52190200    2.21604000
 C                  3.05650000   -4.30503400    1.78652100
 C                  1.83492700   -3.70858400    1.48813900
 H                  2.63555900   -0.45867200    2.11047000
 H                  4.81971400   -1.52819400    2.67065500
 H                  5.08534700   -3.99027600    2.44990600
 H                  3.16814400   -5.38114300    1.68680400
 H                  0.99114600   -4.30387700    1.15366500
 C                  0.38303700   -1.76620800    1.29409100
 N                 -0.76180100   -1.96469800    1.05566300
 Cu                -2.35534100   -0.84085000    0.72545100
 I                 -4.85214100   -1.01165000    0.12684000

63
1-TS3A-iso-B3LYP-D3(4)   SCF Done:  E(RM06) =  -1927.793756
 C                 -2.68473500   -1.32035800    2.95807600
 C                 -3.58521600   -0.87330900    3.99043400
 C                 -4.47850500   -0.03051200    3.39945800
 C                 -4.12720700    0.03879900    2.00356900
 N                 -3.03025000   -0.75682900    1.74874200
 H                 -3.52782400   -1.17557500    5.02853200
 H                 -5.30816500    0.49783800    3.85225500
 C                 -4.51810800    0.81763100   -0.30449000
 C                 -5.25931000    1.58090000   -1.27683100
 C                 -4.66288400    1.36923400   -2.48496900
 C                 -3.55163200    0.48305800   -2.25223300
 N                 -3.47891600    0.14811500   -0.91714400
 H                 -6.12661700    2.18832200   -1.04998300
 H                 -4.94040200    1.76703700   -3.45313200
 C                 -1.56237600   -0.75575400   -3.01195300
 C                 -0.62147600   -1.15317700   -4.02867700
 C                  0.29945000   -1.95601200   -3.42367300
 C                 -0.08182500   -2.05694000   -2.03744100
 N                 -1.21869200   -1.31561300   -1.79858700
 H                 -0.67563100   -0.85302300   -5.06760200
 H                  1.16068000   -2.44691500   -3.85870400
 C                  1.00269700   -3.67994900    1.22266400
 C                  0.36746500   -3.51434000    2.41595200
 C                 -0.74386700   -2.62539500    2.18116000
 N                 -0.78905400   -2.26081500    0.85244500
 H                  1.88924300   -4.25869800    1.00046300
 H                  0.62110500   -3.93883900    3.37904700
 C                 -1.62399300   -2.19251200    3.16258300
 C                 -4.81469500    0.77967600    1.05275300
 C                  0.27777000   -2.89706400    0.25425800
 C                  0.61815000   -2.79299200   -1.08688300
 C                 -2.65437600    0.07280500   -3.22960900
 Mn                -1.98252700   -0.86364200    0.03719700
 C                 -0.43153600    1.48511800   -0.67494600
 C                 -1.26689200    2.51301000   -1.15045100
 C                 -0.80946900    3.37969400   -2.13382200
 C                  0.49722500    3.23765800   -2.60929800
 C                  1.28297400    2.22042000   -2.08325500
 H                 -2.26309700    2.59520800   -0.73402300
 H                 -1.45550800    4.16656100   -2.51335300
 H                  0.90428800    3.89926200   -3.36642600
 H                  2.30654800    2.07365300   -2.41281400
 N                  0.83652200    1.35196000   -1.15332700
 N                 -0.89097800    0.61159900    0.29539600
 H                 -5.66440300    1.36354700    1.39322400
 H                 -1.46593600   -2.55921900    4.17196500
 H                  1.50805500   -3.31664700   -1.41684600
 H                 -2.81332400    0.43627400   -4.24007800
 C                  1.72129800    2.53134900    1.90071100
 C                  1.28390400    3.85798300    2.14159700
 C                  2.20019500    4.90211900    2.10860700
 C                  3.55306600    4.65263300    1.84519200
 C                  3.99095000    3.34180500    1.61668400
 C                  3.09374500    2.28173900    1.64828500
 H                  0.23311900    4.04593600    2.33922200
 H                  1.85929600    5.91835800    2.28669700
 H                  4.26245900    5.47499000    1.82151600
 H                  5.03991000    3.14365100    1.41497900
 H                  3.42857600    1.26469200    1.46905800
 C                  0.79623800    1.47281900    1.91764100
 N                 -0.05671600    0.64329400    1.73709800
 Cu                 2.07574400   -0.10140500   -0.63674100
 I                  4.14620100   -1.42881900   -0.22730800

63
1-TS3A-iso-B3LYP-D3(6)   SCF Done:  E(RM06) =  -1927.811979
 C                 -3.33985300    1.58370900    1.14333600
 C                 -4.67040300    1.91919900    0.73312700
 C                 -5.18356300    0.82154100    0.11523700
 C                 -4.17684900   -0.19661500    0.17028200
 N                 -3.05179800    0.28713900    0.79227900
 H                 -5.13148100    2.88903500    0.89137100
 H                 -6.16537900    0.68843800   -0.32773800
 C                 -3.46286800   -2.53273500   -0.04806500
 C                 -3.71801600   -3.90588900   -0.36426200
 C                 -2.63486800   -4.61653200    0.05345600
 C                 -1.70469100   -3.67614100    0.60005300
 N                 -2.22878300   -2.40747600    0.54330700
 H                 -4.62740900   -4.26827300   -0.83267300
 H                 -2.45896400   -5.68554000   -0.00882200
 C                  0.51473000   -3.07717200    1.44866300
 C                  1.87100600   -3.39990200    1.78081800
 C                  2.49905000   -2.22789400    2.06643900
 C                  1.51820800   -1.19170800    1.94172700
 N                  0.31236100   -1.72315500    1.55635800
 H                  2.27947700   -4.40506400    1.77331200
 H                  3.53432400   -2.05408200    2.34172600
 C                  1.01165300    2.48826600    2.59995800
 C                 -0.18574900    3.12943400    2.51479600
 C                 -1.13987400    2.17202100    2.04267000
 N                 -0.53468300    0.95218800    1.86292000
 H                  1.97873700    2.87967100    2.89822000
 H                 -0.41742900    4.16779600    2.72989600
 C                 -2.45845300    2.46654100    1.73980300
 C                 -4.35610700   -1.49773500   -0.26668900
 C                  0.78237100    1.13072300    2.21234600
 C                  1.75334100    0.14477200    2.21883800
 C                 -0.43002000   -3.99818600    1.03155600
 Mn                -1.29052000   -0.67098000    0.95126600
 C                  0.10739400   -1.43499700   -1.62144800
 C                 -0.61753300   -2.50246200   -2.21892600
 C                  0.05149000   -3.60268300   -2.70006600
 C                  1.45113300   -3.65395500   -2.63255500
 C                  2.09943000   -2.56982200   -2.07902300
 H                 -1.70143700   -2.41788300   -2.27366500
 H                 -0.51080900   -4.42356400   -3.14515800
 H                  2.01552400   -4.49971000   -3.01581800
 H                  3.18776900   -2.53513200   -2.01554700
 N                  1.46521100   -1.49738900   -1.57382800
 N                 -0.60729000   -0.41597900   -1.08244400
 H                 -5.30153800   -1.74143500   -0.74841600
 H                 -2.80962500    3.47874500    1.93349000
 H                  2.76527500    0.43266800    2.49725800
 H                 -0.13249700   -5.04451900    0.99332600
 C                 -1.09108600    2.92572500   -1.41548400
 C                 -1.06357600    4.27784500   -1.05360100
 C                 -2.17142600    5.07759100   -1.29867400
 C                 -3.29688500    4.53735400   -1.91917500
 C                 -3.31944900    3.19501400   -2.29436100
 C                 -2.22389600    2.38127000   -2.04014600
 H                 -0.17122300    4.68064600   -0.57647400
 H                 -2.15616700    6.12804700   -1.01383700
 H                 -4.16177400    5.16881000   -2.11712500
 H                 -4.20322000    2.77605900   -2.77326400
 H                 -2.22464700    1.32050400   -2.29094200
 C                  0.01945400    2.06332800   -1.13825300
 N                  0.48457500    0.96533800   -0.99912600
 Cu                 2.46421300    0.08418000   -0.83155200
 I                  4.56097400    1.25083000   -0.19276000

64
2-TS3-B3LYP-D3(4)   SCF Done:  E(RM06) =  -1812.268758
 C                 -0.38394300   -0.88451400    2.44773100
 C                 -1.06559500   -2.03602000    2.99076500
 C                 -0.43371900   -3.14006900    2.49589000
 C                  0.63013800   -2.66556900    1.64215300
 N                  0.64348500   -1.29018300    1.62708900
 H                 -1.91297700   -1.99188500    3.66372800
 H                 -0.65706900   -4.18325100    2.68349000
 C                  2.50853300   -3.05323300    0.06872700
 C                  3.37432600   -3.92106200   -0.69453000
 C                  4.20401500   -3.11513200   -1.41827900
 C                  3.85145100   -1.75245600   -1.09644100
 N                  2.81395400   -1.73591900   -0.19279200
 H                  3.34093800   -5.00338400   -0.67138500
 H                  4.98841200   -3.40432200   -2.10684500
 C                  4.17825000    0.69863800   -1.30448800
 C                  4.86170400    1.85038700   -1.84572300
 C                  4.28423300    2.95163500   -1.28584500
 C                  3.24301300    2.47588400   -0.40485500
 N                  3.19648800    1.10150300   -0.43009900
 H                  5.67644300    1.80755300   -2.55804800
 H                  4.52919500    3.99431100   -1.44688900
 C                  0.53260900    3.72862800    1.97264400
 C                 -0.35484100    2.92587100    2.63014600
 C                 -0.04156500    1.56573800    2.26274000
 N                  1.01870100    1.54774300    1.38544700
 H                  0.61080800    4.80859000    2.00145400
 H                 -1.15199700    3.21556500    3.30340400
 C                 -0.71044800    0.43860600    2.73672600
 C                  1.49685000   -3.48704700    0.92346700
 C                  1.38417100    2.86101300    1.19315000
 C                  2.40974500    3.29478500    0.35405100
 C                  4.48004100   -0.62448600   -1.62044800
 Mn                 1.89045000   -0.09494500    0.56031200
 C                 -2.57531300    1.86902900   -1.12653700
 C                 -2.01932900    2.99219100   -0.48518800
 C                 -2.87685100    4.01652300   -0.10707200
 C                 -4.24630600    3.89430600   -0.36321300
 C                 -4.68928300    2.73630300   -1.00113300
 H                 -0.95503300    3.04236300   -0.28891400
 H                 -2.47936900    4.89509500    0.39379100
 H                 -4.94868700    4.67104300   -0.07794000
 H                 -5.74652500    2.59650800   -1.22059500
 N                 -3.88180200    1.74160500   -1.38619500
 N                  0.34155100    0.05167600   -1.55589100
 N                 -0.55886000    0.81344300   -1.51359300
 N                 -1.81675600    0.75146900   -1.51095900
 H                  1.36415100   -4.55980100    1.02952100
 H                 -1.54717400    0.60615200    3.40845000
 H                  2.57259300    4.36647300    0.28514000
 H                  5.28475700   -0.79237600   -2.33035300
 C                 -3.49998000   -2.67205100    0.10257700
 C                 -4.83470900   -2.95903000    0.38109200
 C                 -5.84423000   -2.50606900   -0.47211800
 C                 -5.51406600   -1.75542500   -1.60524700
 C                 -4.18488100   -1.45985500   -1.89158800
 C                 -3.16261300   -1.92304200   -1.04291100
 H                 -2.71013300   -3.01200100    0.76456700
 H                 -5.08612000   -3.53509300    1.26774000
 H                 -6.88484500   -2.72858600   -0.25119500
 H                 -6.29732800   -1.38797400   -2.26253500
 H                 -3.92596200   -0.84482500   -2.74503600
 C                 -1.77930200   -1.69467400   -1.32509800
 C                 -0.55243700   -1.77242500   -1.47898500
 H                  0.35933800   -2.32018900   -1.60338500

64
2-TS3-B3LYP-D3(6)   SCF Done:  E(RM06) =  -1812.2958982
 C                 -4.20757500    1.49988600   -0.97337500
 C                 -5.43449900    1.30109600   -1.72033100
 C                 -5.65416700   -0.04667000   -1.77946600
 C                 -4.56275000   -0.68670500   -1.07101000
 N                 -3.71001100    0.27806500   -0.60291800
 H                 -6.04674100    2.09300800   -2.13476400
 H                 -6.47895000   -0.56556000   -2.25291900
 C                 -3.38849400   -2.72832400   -0.16534900
 C                 -3.30598800   -4.15550000    0.07425200
 C                 -2.19471100   -4.37052100    0.84199600
 C                 -1.58494600   -3.07748900    1.08039600
 N                 -2.32398100   -2.11373000    0.44226100
 H                 -4.01534400   -4.88985500   -0.28803800
 H                 -1.82442300   -5.31380300    1.22507400
 C                  0.15400800   -1.59738300    2.15101600
 C                  1.33965000   -1.39470000    2.96161300
 C                  1.56973500   -0.04694700    3.00511600
 C                  0.52221000    0.58719100    2.22794500
 N                 -0.30576700   -0.38039600    1.72371100
 H                  1.91429400   -2.18304800    3.43264700
 H                  2.36616800    0.47605500    3.52055400
 C                 -0.77689600    4.06300800    1.14878400
 C                 -1.89429700    4.27976300    0.39011600
 C                 -2.46160300    2.97928700    0.08832100
 N                 -1.68196400    2.01076200    0.66226900
 H                 -0.09959700    4.80052300    1.56248900
 H                 -2.30453100    5.22898300    0.06693200
 C                 -3.62284600    2.73903700   -0.66486000
 C                 -4.40469600   -2.06859700   -0.87640300
 C                 -0.65104200    2.62811800    1.31916400
 C                  0.36687100    1.96873400    2.02797900
 C                 -0.43464300   -2.83603400    1.84836500
 Mn                -1.84275400   -0.06264700    0.30964200
 C                  2.75414200    1.85074600   -0.85515600
 C                  2.21344600    3.14890100   -0.78384600
 C                  3.07978200    4.19629600   -0.49682000
 C                  4.43688800    3.92814800   -0.29153900
 C                  4.86212500    2.60365900   -0.38745800
 H                  1.15333100    3.31499300   -0.93775400
 H                  2.69748500    5.21151000   -0.43143500
 H                  5.14323100    4.72025700   -0.06444000
 H                  5.90903200    2.34634000   -0.23573700
 N                  4.04808100    1.57797300   -0.66159700
 N                 -0.16391800    0.07242700   -1.49134000
 N                  0.74669600    0.80418300   -1.29604800
 N                  1.98088100    0.70263100   -1.10785800
 H                 -5.17561700   -2.70276000   -1.30635700
 H                 -4.13679500    3.61796300   -1.04520400
 H                  1.12000800    2.60503400    2.48452300
 H                  0.04884300   -3.71161100    2.27340300
 C                  3.97652800   -2.70099300   -2.06817600
 C                  5.31887500   -3.01837300   -1.87093800
 C                  5.93974600   -2.71876400   -0.65585000
 C                  5.21417500   -2.09588900    0.36585000
 C                  3.87516200   -1.77194400    0.17967200
 C                  3.24195800   -2.07697900   -1.04118800
 H                  3.48681100   -2.93137700   -3.00942000
 H                  5.88039500   -3.49872700   -2.66746000
 H                  6.98744200   -2.96543100   -0.50587600
 H                  5.69846400   -1.85441000    1.30806600
 H                  3.30920800   -1.27112500    0.95750900
 C                  1.85373700   -1.80911900   -1.23144600
 C                  0.63023500   -1.79456800   -1.42283700
 H                 -0.31471100   -2.29441500   -1.49940700

67
2-TS3B-B3LYP-D3(4)   SCF Done:  E(RM06) =  -2960.011178
 C                 -1.24202200   -1.26697800    2.77067500
 C                 -0.55008100   -0.88228100    3.97186500
 C                 -0.74543500    0.45651900    4.13305600
 C                 -1.55564800    0.89881200    3.02955700
 N                 -1.86561200   -0.16987900    2.21447900
 H                  0.02389900   -1.55814000    4.59214700
 H                 -0.36106100    1.10499700    4.90914500
 C                 -2.70045300    2.65679400    1.74086700
 C                 -3.11060400    4.02064100    1.54028500
 C                 -3.83280600    4.05645300    0.38444500
 C                 -3.86958400    2.71431100   -0.13261400
 N                 -3.17083900    1.86750500    0.70816400
 H                 -2.86804700    4.83633600    2.20906100
 H                 -4.30506500    4.90756400   -0.08922400
 C                 -4.55738500    1.04389000   -1.80793400
 C                 -5.23386400    0.66201800   -3.01732100
 C                 -5.05055200   -0.68136400   -3.17050800
 C                 -4.26032800   -1.12849100   -2.05605100
 N                 -3.96797500   -0.06209100   -1.22983100
 H                 -5.77725000    1.34518900   -3.65752000
 H                 -5.41359200   -1.32503100   -3.96154300
 C                 -2.65784600   -4.24190600   -0.59320000
 C                 -1.92070000   -4.26964300    0.55400200
 C                 -1.91343100   -2.93134900    1.08326900
 N                 -2.64529300   -2.09852500    0.26255600
 H                 -2.88872900   -5.05756400   -1.26647600
 H                 -1.42132300   -5.11183800    1.01566300
 C                 -1.25573100   -2.55066200    2.24519200
 C                 -1.94438900    2.21339300    2.81621000
 C                 -3.10157300   -2.88455900   -0.77615700
 C                 -3.85666000   -2.44148400   -1.85237200
 C                 -4.50818400    2.33763500   -1.30594400
 Mn                -2.76986800   -0.08793000    0.40842600
 C                  1.92101500   -1.72711300   -0.63358600
 C                  1.38796400   -2.99610100   -0.95451500
 C                  2.23277500   -4.09230700   -0.98159300
 C                  3.60030500   -3.93299500   -0.70695300
 C                  4.05492300   -2.66419700   -0.38796100
 H                  0.33164300   -3.08419500   -1.17864100
 H                  1.83488900   -5.07331600   -1.22838400
 H                  4.28934800   -4.76973500   -0.73573400
 H                  5.09450900   -2.46050000   -0.15025100
 N                  3.23705700   -1.59338000   -0.34016700
 N                 -0.92223200    0.17602300   -0.58294100
 N                 -0.05384300   -0.67806900   -0.50697800
 N                  1.23480600   -0.53010400   -0.62314100
 H                 -1.62452600    2.95308900    3.54224700
 H                 -0.70822100   -3.31719800    2.78335700
 H                 -4.15158600   -3.17645900   -2.59403900
 H                 -5.01367200    3.11374000   -1.87111900
 C                  3.08351300    2.76916100   -0.98395200
 C                  4.44336100    2.78002800   -1.29285600
 C                  4.89612800    2.27856400   -2.51946100
 C                  3.97758800    1.76369300   -3.43934900
 C                  2.61833800    1.73282800   -3.13916400
 C                  2.15051100    2.22777900   -1.90162000
 H                  2.73241400    3.14339000   -0.02812400
 H                  5.15378900    3.16981000   -0.57072800
 H                  5.95804800    2.27684000   -2.74458700
 H                  4.32514400    1.36957700   -4.39062100
 H                  1.90683300    1.31038500   -3.84205800
 C                  0.78252100    2.15431300   -1.56453400
 C                 -0.39799700    1.97214000   -1.22825100
 H                 -1.38144000    2.39381400   -1.14820700
 Zn                 3.89509000    0.19671500    0.54307800
 Cl                 2.77503900    1.08007300    2.32778400
 Cl                 6.19163700    0.13407100    0.35730400

67
2-TS3B-B3LYP-D3(6)   SCF Done:  E(RM06) =  -2960.019453
 C                 -4.55307300    2.03360100   -1.10542000
 C                 -5.59098900    2.15052300   -2.11153300
 C                 -5.94423700    0.88080600   -2.47336600
 C                 -5.12574000   -0.02775300   -1.69327500
 N                 -4.29776500    0.70535100   -0.88496700
 H                 -5.99714000    3.08393100   -2.48202100
 H                 -6.69309500    0.58015000   -3.19600800
 C                 -4.43552600   -2.34895700   -0.97621500
 C                 -4.57097700   -3.79203500   -1.00865300
 C                 -3.69522600   -4.29949000   -0.08859600
 C                 -3.01218100   -3.17337200    0.51648100
 N                 -3.47484900   -2.01563200   -0.05609600
 H                 -5.25717900   -4.33908500   -1.64378500
 H                 -3.53084800   -5.33902900    0.16809900
 C                 -1.39304200   -2.17257500    2.17340200
 C                 -0.42267700   -2.28902200    3.24542400
 C                 -0.04352000   -1.01868800    3.58414600
 C                 -0.78765300   -0.11237600    2.73195400
 N                 -1.58062900   -0.84625800    1.88823300
 H                 -0.08694500   -3.22106100    3.68431400
 H                  0.66241500   -0.71763700    4.34849700
 C                 -1.44765800    3.65204200    2.15113100
 C                 -2.33636500    4.16006800    1.24272300
 C                 -2.93804500    3.03126000    0.55894800
 N                 -2.40113000    1.87409200    1.05875900
 H                 -0.81891000    4.19855700    2.84353700
 H                 -2.57468000    5.20055800    1.05719600
 C                 -3.91917100    3.09895900   -0.44598600
 C                 -5.17859400   -1.43106400   -1.73799800
 C                 -1.49508400    2.20808500    2.03131200
 C                 -0.74029500    1.29092800    2.78243100
 C                 -2.04393700   -3.23975800    1.53101900
 Mn                -2.78837100   -0.06978000    0.34499900
 C                  1.74751600    2.04330700   -0.46932000
 C                  1.02155600    3.22632900   -0.24640800
 C                  1.71023700    4.35887600    0.15989500
 C                  3.09720600    4.30268800    0.34628200
 C                  3.73901700    3.09745900    0.11064800
 H                 -0.05375400    3.23413300   -0.37611000
 H                  1.16478200    5.28004000    0.34277400
 H                  3.66424800    5.16804600    0.67017100
 H                  4.80829200    2.97789500    0.25313500
 N                  3.08043500    1.99350700   -0.29480100
 N                 -0.91634200    0.03322600   -1.28517900
 N                 -0.05781400    0.81416600   -1.04504100
 N                  1.19216700    0.81551000   -0.83651400
 H                 -5.89890700   -1.85929600   -2.42995500
 H                 -4.23849500    4.09690700   -0.73470700
 H                 -0.05527200    1.71894100    3.50935700
 H                 -1.78183300   -4.23620700    1.87679900
 C                  3.20809400   -2.48597000   -1.46624200
 C                  4.44626200   -2.93801100   -1.01739200
 C                  4.61150000   -3.32946700    0.31654400
 C                  3.53681900   -3.26554300    1.20887000
 C                  2.29419500   -2.81378400    0.77922200
 C                  2.11513700   -2.42575500   -0.56849400
 H                  3.07617500   -2.17314100   -2.49573700
 H                  5.28534700   -2.96450500   -1.70482100
 H                  5.58425500   -3.66390200    0.66290200
 H                  3.67491600   -3.55174700    2.24700100
 H                  1.45754400   -2.74438300    1.46601600
 C                  0.83241800   -2.04215000   -1.01782200
 C                 -0.32787700   -1.79048200   -1.37761900
 H                 -1.26336100   -2.19745500   -1.71197200
 Zn                 4.25291200    0.27816000   -0.71154500
 Cl                 4.85582000    0.21621800   -2.91265000
 Cl                 5.49931700    0.02014500    1.18084900
 
103
1-TS3A-TPP(4)   SCF Done:  E(RM06) =  -2851.547090
 C                 -1.99296200   -0.48293900   -1.92836200
 C                 -3.23909100    0.09271100   -2.35746900
 C                 -3.11388300    1.44304100   -2.25554100
 C                 -1.79307900    1.71103400   -1.75268200
 N                 -1.11504100    0.52179200   -1.56535400
 H                 -4.09244900   -0.46947800   -2.70564200
 H                 -3.84606100    2.19560400   -2.50671600
 C                  0.02136300    3.24612200   -1.10575400
 C                  0.52618100    4.55243000   -0.78287600
 C                  1.83659400    4.40812700   -0.44592400
 C                  2.15738800    3.01267300   -0.57129700
 N                  1.02817900    2.30742700   -0.95432600
 H                 -0.05618900    5.46143700   -0.80106000
 H                  2.52958600    5.17811200   -0.14104400
 C                  3.73606000    1.12293200   -0.53912100
 C                  5.07272100    0.59275300   -0.54018800
 C                  4.97548600   -0.74249300   -0.78561100
 C                  3.57754000   -1.04971500   -0.92016600
 N                  2.83068800    0.10591500   -0.77814100
 H                  5.97028100    1.17744100   -0.40230300
 H                  5.77799300   -1.45881900   -0.88138100
 C                  1.17754800   -3.92776100   -1.49685900
 C                 -0.16215100   -3.79546500   -1.69506900
 C                 -0.45836600   -2.38961000   -1.67763800
 N                  0.69929000   -1.67121600   -1.42800600
 H                  1.75273400   -4.84039100   -1.44847200
 H                 -0.89125800   -4.57836700   -1.84014800
 C                 -1.72640100   -1.85742700   -1.93818600
 C                 -1.29540800    2.99730900   -1.51053800
 C                  1.71815600   -2.60517100   -1.34306200
 C                  3.07782600   -2.33662500   -1.14935800
 C                  3.43693000    2.48123600   -0.37203700
 Mn                 0.79392100    0.28445800   -0.87944400
 C                 -0.29486100    1.10188300    1.89858100
 C                  0.43636900    2.21128800    2.41760600
 C                 -0.22107700    3.21019400    3.11015000
 C                 -1.60266900    3.11084200    3.32895600
 C                 -2.25053000    1.99240100    2.83063100
 H                  1.50680300    2.25439200    2.25478000
 H                  0.34057600    4.05758500    3.49583000
 H                 -2.15378300    3.86892000    3.87480000
 H                 -3.31673200    1.84593400    2.98315400
 N                 -1.64196000    1.01817400    2.12246300
 N                  0.38501100    0.15713000    1.18486600
 C                  1.25343700   -2.14241000    2.67410300
 C                  2.40352200   -1.35306300    2.80010700
 C                  3.51240400   -1.84657300    3.48788700
 C                  3.48295000   -3.12560900    4.04914700
 C                  2.33714500   -3.91749200    3.92142800
 C                  1.22445900   -3.43262800    3.24105900
 H                  2.40882600   -0.36518900    2.35777600
 H                  4.39958700   -1.22743900    3.58857400
 H                  4.34750000   -3.50379300    4.58820200
 H                  2.30825400   -4.91223400    4.35705100
 H                  0.32714600   -4.03552200    3.14441300
 C                  0.03417000   -1.68641900    2.02692100
 N                 -1.10935600   -1.91095500    1.79032300
 Cu                -2.74040200   -0.75778900    1.78899000
 I                 -5.28977000   -0.88290500    2.06822000
 C                  4.55466900    3.41113200   -0.01091600
 C                  5.16085400    3.33602500    1.25369400
 C                  5.02472100    4.36693600   -0.92639300
 C                  6.20447000    4.19744300    1.59616700
 H                  4.80662500    2.60205900    1.97250300
 C                  6.07085200    5.22554400   -0.58465700
 H                  4.57271400    4.42913900   -1.91245200
 C                  6.66264700    5.14444000    0.67781900
 H                  6.65712200    4.12887900    2.58180200
 H                  6.42586200    5.95494300   -1.30783900
 H                  7.47633900    5.81381000    0.94359600
 C                  4.04404100   -3.48015100   -1.20361300
 C                  4.72532700   -3.90126500   -0.05027200
 C                  4.28434800   -4.15303200   -2.41280400
 C                  5.62299300   -4.96885100   -0.10605300
 H                  4.53919400   -3.39732300    0.89360000
 C                  5.18517900   -5.21778600   -2.46765500
 H                  3.76684200   -3.83370800   -3.31332700
 C                  5.85665100   -5.62913400   -1.31421000
 H                  6.13635600   -5.28691200    0.79758800
 H                  5.36313300   -5.72372800   -3.41289800
 H                  6.55624400   -6.45967200   -1.35644000
 C                 -2.83365800   -2.79556500   -2.30902700
 C                 -3.93845900   -2.96905400   -1.46090300
 C                 -2.78795000   -3.50888100   -3.51874700
 C                 -4.97061400   -3.84033500   -1.81371000
 H                 -3.98965200   -2.42803900   -0.52047500
 C                 -3.82340300   -4.37573600   -3.87087700
 H                 -1.94267500   -3.37414900   -4.18847600
 C                 -4.91695100   -4.54486700   -3.01810200
 H                 -5.81483100   -3.96333200   -1.14096900
 H                 -3.77644800   -4.91526600   -4.81332100
 H                 -5.72290200   -5.22064300   -3.29203800
 C                 -2.21254300    4.16432000   -1.71031500
 C                 -3.31886700    4.35911100   -0.86755900
 C                 -1.98490200    5.08136400   -2.74970900
 C                 -4.17397000    5.44557900   -1.05979300
 H                 -3.50228400    3.66074300   -0.05633400
 C                 -2.84303000    6.16511500   -2.94239400
 H                 -1.13744200    4.93626600   -3.41430000
 C                 -3.93944400    6.35053600   -2.09737700
 H                 -5.02328700    5.58323400   -0.39610800
 H                 -2.65648100    6.86110000   -3.75607400
 H                 -4.60787100    7.19413100   -2.24749300

103
1-TS3A-TPP(6)   SCF Done:  E(RM06) =  -2851.543589
 C                 -1.96455700   -0.48442000   -1.91448100
 C                 -3.23066200    0.08766500   -2.28351700
 C                 -3.11909200    1.43598800   -2.14450400
 C                 -1.78541100    1.70803100   -1.68267600
 N                 -1.08643500    0.52111300   -1.54843100
 H                 -4.08955700   -0.47496000   -2.61676500
 H                 -3.86998100    2.18516100   -2.34517700
 C                  0.03381000    3.25492300   -1.08093600
 C                  0.55382400    4.57100200   -0.83090100
 C                  1.87421100    4.43361600   -0.53134200
 C                  2.17897200    3.03035100   -0.58500700
 N                  1.03865500    2.31688700   -0.91289100
 H                 -0.02175800    5.48297800   -0.88349000
 H                  2.58604400    5.21266200   -0.30127600
 C                  3.75599100    1.14194600   -0.51227000
 C                  5.08051700    0.59648000   -0.39253800
 C                  4.98683600   -0.74244100   -0.61763000
 C                  3.60048500   -1.03881900   -0.85218800
 N                  2.85580300    0.12697800   -0.78829900
 H                  5.96922500    1.17177700   -0.17903500
 H                  5.78419900   -1.47077100   -0.62554300
 C                  1.23340400   -3.91285000   -1.55938100
 C                 -0.10187100   -3.78300300   -1.78789600
 C                 -0.40963200   -2.38114600   -1.73172400
 N                  0.73737800   -1.66226000   -1.43795100
 H                  1.81391400   -4.82268000   -1.52353400
 H                 -0.82172400   -4.56579100   -1.97380400
 C                 -1.68236200   -1.85369000   -1.97651000
 C                 -1.29085200    2.99662000   -1.45029800
 C                  1.76010500   -2.59291900   -1.35184800
 C                  3.10957100   -2.32456500   -1.09999600
 C                  3.45897100    2.50287000   -0.38362800
 Mn                 0.83048300    0.29476200   -0.92328600
 C                 -0.30874000    1.09075000    1.94039600
 C                  0.40475700    2.17984800    2.52607500
 C                 -0.27898300    3.17905300    3.19079500
 C                 -1.67450800    3.10167700    3.31426200
 C                 -2.30672900    2.00206400    2.75724500
 H                  1.48466600    2.20189700    2.43502400
 H                  0.26888700    4.01066800    3.62751900
 H                 -2.24782100    3.86130600    3.83454300
 H                 -3.38269400    1.87140700    2.84070500
 N                 -1.66970300    1.02622800    2.07598300
 N                  0.40374100    0.14915500    1.26134600
 C                  1.17597500   -2.20689600    2.72127700
 C                  2.33088800   -1.43480700    2.90026300
 C                  3.41011800   -1.95460100    3.61541500
 C                  3.34641900   -3.24294900    4.15209800
 C                  2.19608700   -4.01784000    3.97149400
 C                  1.11297300   -3.50673300    3.26304500
 H                  2.36287100   -0.43899100    2.47692600
 H                  4.30054500   -1.34828000    3.75717100
 H                  4.18752100   -3.64146700    4.71319200
 H                  2.14025700   -5.01968800    4.38789500
 H                  0.21212700   -4.09628200    3.12537400
 C                 -0.01618000   -1.72490200    2.04243300
 N                 -1.15081800   -1.93545200    1.75684100
 Cu                -2.75885100   -0.74884800    1.71808200
 I                 -5.31528700   -0.87593800    1.96282800
 C                  4.57695800    3.45109700   -0.06293600
 C                  4.69694500    4.01124600    1.21823600
 C                  5.52199100    3.79794100   -1.04155800
 C                  5.73712700    4.89436700    1.51437600
 H                  3.97426000    3.75075100    1.98664700
 C                  6.56162500    4.68124900   -0.74507300
 H                  5.43665200    3.37573900   -2.03924900
 C                  6.67234300    5.23145300    0.53379300
 H                  5.81685000    5.31600500    2.51286100
 H                  7.28257900    4.94118600   -1.51559800
 H                  7.48180400    5.91876000    0.76447000
 C                  4.07649500   -3.47047900   -1.10890000
 C                  4.64857200   -3.93585200    0.08557600
 C                  4.42361800   -4.10004200   -2.31493600
 C                  5.54544400   -5.00568500    0.07261800
 H                  4.38071900   -3.46352800    1.02616400
 C                  5.32262400   -5.16794500   -2.32632900
 H                  3.98986100   -3.74646100   -3.24643800
 C                  5.88544100   -5.62416000   -1.13238000
 H                  5.97438600   -5.35815900    1.00695700
 H                  5.58338700   -5.64174700   -3.26900900
 H                  6.58352900   -6.45700100   -1.14101100
 C                 -2.78048000   -2.79267900   -2.37284000
 C                 -3.87008200   -3.02210100   -1.51843700
 C                 -2.73841400   -3.45264700   -3.61237300
 C                 -4.89212600   -3.89507100   -1.89582800
 H                 -3.91842200   -2.52121900   -0.55584600
 C                 -3.76317000   -4.32236200   -3.98815400
 H                 -1.90417000   -3.27473200   -4.28593400
 C                 -4.84228500   -4.54672300   -3.12982000
 H                 -5.72588800   -4.06070700   -1.21922700
 H                 -3.71918700   -4.82072700   -4.95312800
 H                 -5.64027500   -5.22410400   -3.42242000
 C                 -2.21957100    4.15820100   -1.63543000
 C                 -3.27840000    4.37882500   -0.74042400
 C                 -2.05004900    5.04119500   -2.71424700
 C                 -4.14505000    5.45839100   -0.92060500
 H                 -3.41660100    3.70551500    0.10036400
 C                 -2.91893300    6.11872100   -2.89387900
 H                 -1.23922800    4.87553100   -3.41863300
 C                 -3.96844900    6.33038300   -1.99708600
 H                 -4.95830400    5.61614300   -0.21738700
 H                 -2.77755500    6.78912800   -3.73757600
 H                 -4.64568500    7.16862700   -2.13736700

103
1-TS3A-iso-TPP(4)   SCF Done:  E(RM06) =  -2851.521916
 C                 -0.03112700    2.60269700   -1.90390800
 C                  0.20977000    4.01723100   -1.79301000
 C                  1.34591400    4.17804600   -1.05873100
 C                  1.84373500    2.86492100   -0.75405800
 N                  0.97750800    1.91222100   -1.26018500
 H                 -0.42514700    4.78836500   -2.20339000
 H                  1.81435400    5.10424300   -0.76067000
 C                  3.63266500    1.32797900   -0.05567900
 C                  5.00128600    1.06786800    0.30414800
 C                  5.22477800   -0.26037700    0.10465000
 C                  3.98599400   -0.83882100   -0.34698800
 N                  3.02065900    0.14752000   -0.43301200
 H                  5.70705200    1.81581400    0.63480200
 H                  6.14354400   -0.80686500    0.25891800
 C                  2.53211000   -2.76724700   -0.83471900
 C                  2.26999800   -4.17994900   -0.90372400
 C                  0.93007300   -4.33319100   -1.09015500
 C                  0.36418800   -3.01651800   -1.21117600
 N                  1.35460100   -2.06892700   -1.02789200
 H                  3.01470800   -4.95547000   -0.80360700
 H                  0.37596500   -5.25638900   -1.16886600
 C                 -2.66444900   -1.23317100   -2.60271900
 C                 -2.68663700    0.08447000   -2.93864600
 C                 -1.48204600    0.67787700   -2.41803900
 N                 -0.71346600   -0.29563600   -1.80851100
 H                 -3.40392800   -1.98665900   -2.82910500
 H                 -3.45215400    0.61134800   -3.48802700
 C                 -1.17343400    2.04223500   -2.49581200
 C                  3.07133800    2.60897100   -0.12830800
 C                 -1.42167100   -1.47659100   -1.91833300
 C                 -0.96592700   -2.75642200   -1.57105900
 C                  3.78858300   -2.20897300   -0.56173700
 Mn                 1.05102900   -0.06936800   -0.85219000
 C                  0.36825000   -1.00676400    2.04364200
 C                  1.66950500   -1.45667900    2.42877700
 C                  1.80622200   -2.44081300    3.38365900
 C                  0.66582300   -3.00084200    3.98848100
 C                 -0.56462100   -2.51978700    3.58591900
 H                  2.53389000   -0.98752300    1.97725700
 H                  2.80085800   -2.76378500    3.68251800
 H                  0.73664800   -3.77036600    4.74922500
 H                 -1.48502100   -2.90211700    4.01834800
 N                 -0.72757300   -1.56128500    2.64686200
 N                  0.27093500   -0.03119400    1.10005800
 C                 -1.61386500    3.11114400    1.98855000
 C                 -1.98603200    4.14995200    1.09792500
 C                 -2.19805900    5.43356300    1.58447300
 C                 -2.05224300    5.71529900    2.94763300
 C                 -1.69075100    4.69267900    3.83368300
 C                 -1.47233800    3.40189300    3.37275400
 H                 -2.10905200    3.93245400    0.04356400
 H                 -2.48486200    6.22228900    0.89437100
 H                 -2.22329500    6.72194800    3.31783900
 H                 -1.57983600    4.90475600    4.89351000
 H                 -1.19384700    2.60786800    4.05822800
 C                 -1.42091300    1.79440000    1.55143700
 N                 -1.27710400    0.63548000    1.27869000
 Cu                -2.56011200   -0.98022200    2.04920100
 I                 -5.06797400   -1.15124700    1.99125600
 C                 -2.12696000    2.95868700   -3.19828200
 C                 -3.42271800    3.17695000   -2.69991600
 C                 -1.73568700    3.62640200   -4.37068000
 C                 -4.30130400    4.04058100   -3.35685600
 H                 -3.74052300    2.66966300   -1.79318900
 C                 -2.61635200    4.48703300   -5.02781500
 H                 -0.73906400    3.46159800   -4.77108800
 C                 -3.90131100    4.69734700   -4.52248900
 H                 -5.29808200    4.19911900   -2.95421700
 H                 -2.29835000    4.98987000   -5.93735500
 H                 -4.58664000    5.36772900   -5.03417000
 C                  3.87352300    3.76015100    0.39747700
 C                  4.03286200    3.93011700    1.78194600
 C                  4.49037800    4.67571600   -0.47030700
 C                  4.78334300    4.99404900    2.28570800
 H                  3.55875100    3.22886500    2.46310300
 C                  5.24227300    5.73800600    0.03460900
 H                  4.38600600    4.54736900   -1.54427900
 C                  5.38957700    5.90093300    1.41386500
 H                  4.89148500    5.11438200    3.36039100
 H                  5.71631400    6.43522300   -0.65125300
 H                  5.97435900    6.72851500    1.80644300
 C                  4.97348800   -3.11976200   -0.44710600
 C                  5.10620100   -4.00705300    0.63309500
 C                  5.98165700   -3.09334100   -1.42421200
 C                  6.21616300   -4.84794500    0.73120900
 H                  4.33632000   -4.03361000    1.39902700
 C                  7.09111600   -3.93488400   -1.32555200
 H                  5.88996000   -2.41342100   -2.26693600
 C                  7.21151900   -4.81468200   -0.24780700
 H                  6.30350400   -5.52654600    1.57564500
 H                  7.85921400   -3.90429500   -2.09385700
 H                  8.07502600   -5.46997500   -0.17138500
 C                 -1.92487200   -3.90022900   -1.69878400
 C                 -3.01535700   -4.00085800   -0.81995600
 C                 -1.77178800   -4.87222800   -2.70148800
 C                 -3.92227300   -5.05605200   -0.93357400
 H                 -3.15539900   -3.25239500   -0.04485700
 C                 -2.68109700   -5.92516100   -2.81430200
 H                 -0.94438900   -4.79396900   -3.40160700
 C                 -3.75722100   -6.02143000   -1.92885900
 H                 -4.75831500   -5.11611700   -0.24224600
 H                 -2.55126900   -6.66580300   -3.59923400
 H                 -4.46524000   -6.84120400   -2.01770100

103
1-TS3A-iso-TPP(6)   SCF Done:  E(RM06) =  -2851.518321
 C                  0.02236900   -2.40579800   -2.07524300
 C                 -0.32644800   -3.80031800   -2.12544600
 C                 -1.54708400   -3.93302800   -1.53427000
 C                 -1.97598100   -2.61750100   -1.14514400
 N                 -1.00010300   -1.69515800   -1.47588500
 H                  0.29570700   -4.57868000   -2.54200500
 H                 -2.11470500   -4.83926300   -1.38233800
 C                 -3.68424900   -1.02775800   -0.36779400
 C                 -5.03813900   -0.70727200   -0.00646800
 C                 -5.15848400    0.64801100   -0.05782300
 C                 -3.87131100    1.17756700   -0.42203200
 N                 -2.97696000    0.13813000   -0.60108100
 H                 -5.80375200   -1.43240200    0.22748300
 H                 -6.03793500    1.24227200    0.14189100
 C                 -2.28436400    3.03874600   -0.70239000
 C                 -1.93517000    4.43308100   -0.65705300
 C                 -0.58423900    4.51567900   -0.80007900
 C                 -0.09529400    3.17885700   -1.00349300
 N                 -1.14646400    2.28286500   -0.91949600
 H                 -2.63447300    5.24355200   -0.51513000
 H                  0.02711000    5.40538400   -0.79413300
 C                  2.91472600    1.29603100   -2.30944900
 C                  2.89861300   -0.00771600   -2.69576200
 C                  1.62366400   -0.55099100   -2.31201000
 N                  0.85415600    0.43942600   -1.72837300
 H                  3.71146500    2.01321700   -2.43592500
 H                  3.68310800   -0.55798600   -3.19276100
 C                  1.25380000   -1.88811600   -2.49714700
 C                 -3.21871100   -2.33211000   -0.56725800
 C                  1.63431100    1.58097400   -1.71970900
 C                  1.23192600    2.86406900   -1.32376800
 C                 -3.57946700    2.54494600   -0.50147900
 Mn                -0.98237200    0.25253400   -0.91829800
 C                 -0.22441100    0.96170900    2.07094200
 C                 -1.39826300    1.63871300    2.53308300
 C                 -1.29285400    2.64031900    3.47307700
 C                 -0.03057500    2.99360000    3.98692300
 C                  1.06649500    2.30033900    3.51263500
 H                 -2.36036700    1.32448800    2.14559800
 H                 -2.18965200    3.13996900    3.83244600
 H                  0.08831500    3.76970300    4.73497500
 H                  2.06659900    2.51971600    3.87636500
 N                  0.99489200    1.32113500    2.58376400
 N                 -0.37086800   -0.01959200    1.15028800
 C                  0.70358800   -3.24242300    2.41712400
 C                  0.39809100   -4.46356100    1.76483400
 C                  0.15988200   -5.60772000    2.51592500
 C                  0.22828900   -5.57358400    3.91375100
 C                  0.53885100   -4.37287200    4.56389200
 C                  0.77746200   -3.21493000    3.83568300
 H                  0.35018400   -4.49346000    0.68195800
 H                 -0.07840300   -6.53759800    2.00652100
 H                  0.04504600   -6.47511800    4.49126600
 H                  0.59566000   -4.33997000    5.64853600
 H                  1.02003500   -2.28402700    4.33850000
 C                  0.98376800   -2.06938800    1.69811100
 N                  1.07029700   -0.97836900    1.19575900
 Cu                 2.65054800    0.42867500    1.86041000
 I                  5.14075900    0.12633300    1.63079200
 C                  2.23736300   -2.82302800   -3.13077800
 C                  3.42335500   -3.17199400   -2.46380600
 C                  1.98664900   -3.37187400   -4.39872500
 C                  4.33525400   -4.04894800   -3.05365200
 H                  3.62716300   -2.75747000   -1.48040500
 C                  2.90125900   -4.24703800   -4.98726700
 H                  1.07554500   -3.10364300   -4.92703200
 C                  4.07742500   -4.58829500   -4.31594200
 H                  5.24645000   -4.31041100   -2.52255100
 H                  2.69550300   -4.65809300   -5.97215600
 H                  4.78938800   -5.26964100   -4.77411500
 C                 -4.12938700   -3.47028900   -0.21610300
 C                 -4.32049300   -3.82826900    1.12755200
 C                 -4.80941200   -4.18931700   -1.21167900
 C                 -5.16909500   -4.88392900    1.46647500
 H                 -3.79498800   -3.28135400    1.90546500
 C                 -5.65848700   -5.24401300   -0.87110300
 H                 -4.67585700   -3.91519200   -2.25480600
 C                 -5.83992700   -5.59430700    0.46869100
 H                 -5.30264000   -5.15163000    2.51126200
 H                 -6.18036600   -5.78867200   -1.65355600
 H                 -6.50053300   -6.41563200    0.73332500
 C                 -4.70535500    3.51899900   -0.32769000
 C                 -4.80923300    4.31061800    0.82717000
 C                 -5.68576200    3.65000000   -1.32445300
 C                 -5.86455600    5.21164300    0.97967100
 H                 -4.06074100    4.21471400    1.60855200
 C                 -6.73998800    4.55217600   -1.17181900
 H                 -5.61565300    3.04525600   -2.22459600
 C                 -6.83236700    5.33558400   -0.01948000
 H                 -5.93092800    5.81394700    1.88186300
 H                 -7.48699600    4.64403800   -1.95584800
 H                 -7.65313800    6.03779200    0.09936800
 C                  2.26075200    3.95270800   -1.32362200
 C                  3.31260100    3.92141900   -0.39354700
 C                  2.21157000    5.00342400   -2.25457900
 C                  4.28351100    4.92426600   -0.38798300
 H                  3.37149200    3.10796600    0.32432500
 C                  3.18420100    6.00451400   -2.24740600
 H                  1.41534600    5.02743200   -2.99375400
 C                  4.22128800    5.96899600   -1.31246300
 H                  5.08975400    4.88233300    0.33921200
 H                  3.13468800    6.80746700   -2.97833100
 H                  4.97932300    6.74778500   -1.30848200

104
2-TS3-TPP(4)   SCF Done:  E(RM06) =  -2735.978318
 C                  1.83018700    2.34464300   -1.43298800
 C                  3.23601300    2.39888100   -1.75782500
 C                  3.59750800    1.15301600   -2.17205600
 C                  2.42074200    0.32123100   -2.08584600
 N                  1.35195400    1.06742900   -1.63623700
 H                  3.86105000    3.27716300   -1.68516800
 H                  4.57103500    0.82537400   -2.50711300
 C                  1.24660500   -1.85070000   -2.35093100
 C                  1.22266700   -3.25458300   -2.68829900
 C                 -0.05418200   -3.68650400   -2.50312500
 C                 -0.81950400   -2.55426300   -2.03686300
 N                 -0.00806300   -1.44310200   -1.95074100
 H                  2.07205900   -3.83087100   -3.02536700
 H                 -0.44534500   -4.68018200   -2.66703100
 C                 -2.94404600   -1.49713700   -1.30512400
 C                 -4.35866000   -1.54066100   -1.02265500
 C                 -4.72626600   -0.28952700   -0.63095000
 C                 -3.53715400    0.52828700   -0.65626100
 N                 -2.45788300   -0.22738000   -1.06803900
 H                 -4.98810000   -2.41363800   -1.11758400
 H                 -5.71312400    0.05112600   -0.35272600
 C                 -2.33112200    4.09652400   -0.02662900
 C                 -1.05385700    4.52837700   -0.21002100
 C                 -0.28390300    3.39192500   -0.65739400
 N                 -1.09700500    2.28221100   -0.75115900
 H                 -3.18042000    4.67268900    0.31090800
 H                 -0.66604900    5.52518700   -0.05782700
 C                  1.08510100    3.44147900   -0.96797100
 C                  2.39402900   -1.04345800   -2.41900400
 C                 -2.35737300    2.69542000   -0.37417000
 C                 -3.50909800    1.89263000   -0.32142200
 C                 -2.19204000   -2.60013100   -1.74232400
 Mn                -0.53632700    0.40449000   -1.28567100
 C                  3.14207700   -0.78016000    2.98184100
 C                  4.00165700    0.06615700    2.25391200
 C                  5.33713400    0.12160200    2.63256300
 C                  5.77665000   -0.64457200    3.71622500
 C                  4.83939100   -1.44138300    4.37074600
 H                  3.62457200    0.65369300    1.42368200
 H                  6.02678700    0.76254400    2.08965100
 H                  6.81118300   -0.62453700    4.04363200
 H                  5.13382300   -2.05397900    5.22150500
 N                  3.55111800   -1.52041200    4.01892700
 N                  0.21825100   -0.22346300    1.19739700
 N                  1.28527800   -0.39679300    1.66707900
 N                  1.76892400   -0.91657000    2.70956600
 C                  0.48724700   -2.92955300    5.15329300
 C                  0.68149100   -3.36866300    6.45865500
 C                  0.09489100   -2.68649900    7.52976700
 C                 -0.68862000   -1.55515800    7.29040000
 C                 -0.89233700   -1.10799900    5.98706100
 C                 -0.30947800   -1.79532100    4.90208700
 H                  0.96302600   -3.43764300    4.32199700
 H                  1.30014900   -4.24242400    6.64339900
 H                  0.25357500   -3.03292400    8.54745500
 H                 -1.14229400   -1.01888300    8.11936700
 H                 -1.50333500   -0.23160200    5.79397100
 C                 -0.60328100   -1.35792100    3.57450000
 C                 -1.09915000   -0.96581300    2.50920300
 H                 -1.94001700   -0.84706500    1.85555400
 C                  3.67328700   -1.67806000   -2.88030800
 C                  3.85833100   -2.02144300   -4.22917200
 C                  4.71156700   -1.94170000   -1.97244000
 C                  5.04852300   -2.61170200   -4.65867800
 H                  3.06470200   -1.81913800   -4.94337900
 C                  5.90152900   -2.53268400   -2.40173200
 H                  4.58043600   -1.68665200   -0.92431700
 C                  6.07385400   -2.86932400   -3.74613000
 H                  5.17448600   -2.86719700   -5.70770500
 H                  6.69212800   -2.73345600   -1.68321700
 H                  7.00005400   -3.32959400   -4.08019900
 C                 -2.90292700   -3.91111200   -1.91284200
 C                 -2.71572600   -4.95252500   -0.99000000
 C                 -3.76842200   -4.12322100   -2.99778500
 C                 -3.37657000   -6.17245800   -1.14737400
 H                 -2.05095100   -4.80076100   -0.14385400
 C                 -4.42933500   -5.34306200   -3.15535400
 H                 -3.91848900   -3.32737200   -3.72241500
 C                 -4.23558900   -6.37135200   -2.23038900
 H                 -3.22148100   -6.96595400   -0.42081100
 H                 -5.09319900   -5.48978800   -4.00349400
 H                 -4.74988500   -7.32095900   -2.35300300
 C                 -4.79491300    2.53547400    0.10904200
 C                 -5.46879500    3.42945700   -0.73858200
 C                 -5.35198900    2.25614700    1.36725400
 C                 -6.66571400    4.02720300   -0.33938700
 H                 -5.05179000    3.65118600   -1.71725200
 C                 -6.54867300    2.85407200    1.76715200
 H                 -4.83921200    1.57024800    2.03624600
 C                 -7.20934700    3.74147400    0.91491200
 H                 -7.17436800    4.71386000   -1.01120200
 H                 -6.96215300    2.62810900    2.74673000
 H                 -8.14090600    4.20699100    1.22595700
 C                  1.79533500    4.75260400   -0.79990000
 C                  2.18924600    5.50553000   -1.91781100
 C                  2.07972600    5.25451100    0.48032500
 C                  2.84942700    6.72568500   -1.76008300
 H                  1.97039400    5.13227100   -2.91463500
 C                  2.74021400    6.47447600    0.63838500
 H                  1.78342600    4.68100900    1.35454000
 C                  3.12713600    7.21393400   -0.48141800
 H                  3.14274900    7.29602600   -2.63774300
 H                  2.95404600    6.84496100    1.63770100
 H                  3.64063000    8.16393200   -0.35850600

104
2-TS3-TPP(6)   SCF Done:  E(RM06) =  -2736.005791
 C                  1.96655700    2.24697900   -1.48786800
 C                  3.37504900    2.23590000   -1.83293200
 C                  3.68610500    0.96337200   -2.21583400
 C                  2.47732700    0.17216300   -2.09451600
 N                  1.46157100    0.98107700   -1.65046900
 H                  4.03845500    3.08844200   -1.79927400
 H                  4.64514400    0.59916100   -2.55622800
 C                  1.18752700   -1.98642300   -2.33496800
 C                  1.09045200   -3.38867200   -2.69165300
 C                 -0.20597400   -3.76443800   -2.49880200
 C                 -0.91893000   -2.60321200   -2.00321000
 N                 -0.04467400   -1.54869400   -1.91642100
 H                  1.90248600   -4.00440100   -3.05148300
 H                 -0.63830700   -4.73854200   -2.67867300
 C                 -3.02715300   -1.43523300   -1.24785900
 C                 -4.45753300   -1.39525800   -1.02129300
 C                 -4.77272900   -0.11980600   -0.65253900
 C                 -3.53792300    0.63833600   -0.62925800
 N                 -2.50083000   -0.19430100   -0.97710300
 H                 -5.13749900   -2.22609700   -1.14492300
 H                 -5.75562200    0.27157400   -0.43181200
 C                 -2.17164400    4.22369900   -0.13383500
 C                 -0.87702100    4.60088700   -0.33674600
 C                 -0.14077500    3.41440800   -0.72599500
 N                 -1.00431500    2.34729100   -0.75710000
 H                 -2.99478800    4.85439500    0.17018500
 H                 -0.46328600    5.59443300   -0.23824200
 C                  1.23804200    3.38035300   -1.04948600
 C                  2.36648300   -1.20526200   -2.40607400
 C                 -2.25258500    2.80290900   -0.41149100
 C                 -3.43251900    2.02172000   -0.34061500
 C                 -2.29995800   -2.56602100   -1.69282300
 Mn                -0.45189300    0.32683400   -1.02483100
 C                  3.13370300   -0.77065200    3.07048500
 C                  4.02653700    0.00438900    2.30656100
 C                  5.35923500    0.03574400    2.69858700
 C                  5.76013400   -0.68579100    3.82661300
 C                  4.79036800   -1.41556100    4.51160800
 H                  3.67842300    0.55692100    1.44012100
 H                  6.07628500    0.62235100    2.13062600
 H                  6.79128500   -0.68287500    4.16498200
 H                  5.05515200   -1.99218700    5.39634100
 N                  3.50353500   -1.46817600    4.14926700
 N                  0.24812800   -0.21274700    1.22039100
 N                  1.30037600   -0.38471500    1.72714300
 N                  1.75639200   -0.87652400    2.78766900
 C                  0.33967100   -2.85390900    5.22683300
 C                  0.50240300   -3.26159700    6.54621900
 C                 -0.09703100   -2.54445900    7.58719100
 C                 -0.86093200   -1.40968000    7.30415200
 C                 -1.03238600   -0.99275300    5.98646000
 C                 -0.43683500   -1.71577400    4.93183000
 H                  0.82317200   -3.39016300    4.41779400
 H                  1.10531600   -4.13814400    6.76602200
 H                  0.03630100   -2.86707900    8.61622800
 H                 -1.32421900   -0.84753800    8.11022500
 H                 -1.62811300   -0.11424800    5.75861300
 C                 -0.69699700   -1.31217700    3.58848200
 C                 -1.14082400   -0.94540300    2.49274600
 H                 -1.94464800   -0.84739100    1.78982800
 C                  3.61700200   -1.89753600   -2.86614000
 C                  3.77781600   -2.27936200   -4.20786300
 C                  4.65469900   -2.17616300   -1.96174200
 C                  4.94233100   -2.92173700   -4.63308200
 H                  2.98589900   -2.06453200   -4.92019500
 C                  5.81905500   -2.81912000   -2.38649100
 H                  4.54280300   -1.89155200   -0.91883700
 C                  5.96671600   -3.19388000   -3.72369600
 H                  5.04940700   -3.20599200   -5.67681400
 H                  6.60895000   -3.03044400   -1.67014100
 H                  6.87293000   -3.69453300   -4.05453900
 C                 -3.07108100   -3.84093500   -1.88346900
 C                 -2.91485600   -4.91222600   -0.98923400
 C                 -3.95917100   -3.99180800   -2.96070800
 C                 -3.62714600   -6.10012500   -1.16605100
 H                 -2.23260800   -4.80913200   -0.14965100
 C                 -4.67197100   -5.17929600   -3.13763600
 H                 -4.08435000   -3.17406600   -3.66531200
 C                 -4.50858600   -6.23714500   -2.24049100
 H                 -3.49460000   -6.91696200   -0.46115800
 H                 -5.35193700   -5.27808100   -3.97998500
 H                 -5.06295300   -7.16177400   -2.37857300
 C                 -4.69884900    2.73064200    0.04138200
 C                 -5.28527900    3.67145200   -0.82144000
 C                 -5.33011900    2.46427600    1.26742600
 C                 -6.46606500    4.32688200   -0.46820700
 H                 -4.81334900    3.88201400   -1.77723500
 C                 -6.51069300    3.12003800    1.62164200
 H                 -4.88662200    1.74249400    1.94804300
 C                 -7.08262300    4.05374200    0.75484800
 H                 -6.90617900    5.04793700   -1.15232400
 H                 -6.98118400    2.90274100    2.57720300
 H                 -8.00192300    4.56417000    1.02990100
 C                  1.99425800    4.67129700   -0.92914600
 C                  2.45549000    5.34631100   -2.07132400
 C                  2.25580200    5.23406900    0.33097600
 C                  3.15866000    6.54700000   -1.95679900
 H                  2.25332900    4.92797000   -3.05357500
 C                  2.95926600    6.43451900    0.44603500
 H                  1.90809000    4.72232100    1.22438700
 C                  3.41336600    7.09495700   -0.69766400
 H                  3.50296800    7.05625100   -2.85332800
 H                  3.15422400    6.85155200    1.43082500
 H                  3.96040200    8.02989000   -0.60844900

106
2-TS3B-TPP(4)   SCF Done:  E(RM06) =  -3883.697795
 C                 -4.31216500   -1.34958700   -0.84233000
 C                 -4.79672600   -2.64926000   -1.24068500
 C                 -4.05033300   -3.57436500   -0.57732700
 C                 -3.08542200   -2.85035100    0.21485600
 N                 -3.26254900   -1.49183000    0.04178300
 H                 -5.60664000   -2.82857700   -1.93271200
 H                 -4.14033200   -4.65001000   -0.62260300
 C                 -1.16668200   -2.75530900    1.78906600
 C                 -0.16094000   -3.38271100    2.61262800
 C                  0.57370100   -2.38319800    3.17582900
 C                  0.02935800   -1.13634100    2.69368000
 N                 -1.03050400   -1.38363500    1.84669500
 H                 -0.03842900   -4.44790100    2.74580200
 H                  1.40254900   -2.47811400    3.86274300
 C                 -0.03636400    1.34259200    2.62273500
 C                  0.47550900    2.63990600    2.99122100
 C                 -0.30999900    3.56707800    2.37621900
 C                 -1.31047400    2.84413800    1.62700200
 N                 -1.12054000    1.48664500    1.78109700
 H                  1.32742200    2.81537500    3.63236700
 H                 -0.22102900    4.64281400    2.42317700
 C                 -4.29164400    3.37513500   -0.69631100
 C                 -4.99192000    2.37687400   -1.29974300
 C                 -4.38663800    1.13102000   -0.89410300
 N                 -3.32847500    1.37777300   -0.04385000
 H                 -4.47110600    4.43846700   -0.76036900
 H                 -5.85024200    2.47169400   -1.94884300
 C                 -4.84771700   -0.13323900   -1.29728000
 C                 -2.11884200   -3.45957800    1.03243600
 C                 -3.24646000    2.74975400    0.07845300
 C                 -2.30499300    3.45545200    0.84469900
 C                  0.51494200    0.12815500    3.06025100
 Mn                -2.17891200   -0.00572000    0.89955500
 C                 -2.09907800   -4.95891200    1.09846300
 C                 -2.55747400   -5.63148700    2.24250100
 C                 -1.62348500   -5.71972800    0.01853100
 C                 -2.54162600   -7.02627500    2.30431200
 H                 -2.93283600   -5.05547100    3.08406400
 C                 -1.60705200   -7.11445700    0.08012100
 H                 -1.26105800   -5.21299700   -0.87189300
 C                 -2.06646900   -7.77195300    1.22330800
 H                 -2.90466900   -7.52944300    3.19676700
 H                 -1.23242000   -7.68600500   -0.76511900
 H                 -2.05454700   -8.85763300    1.27122900
 C                  1.69307800    0.18580000    3.98953300
 C                  2.99309300   -0.04782400    3.51429100
 C                  1.51651900    0.47423400    5.35187900
 C                  4.08843600    0.00476800    4.37900600
 H                  3.14462900   -0.26468400    2.46012300
 C                  2.61131500    0.52506800    6.21714500
 H                  0.51464600    0.65414100    5.73263600
 C                  3.90018400    0.29039500    5.73307900
 H                  5.08841900   -0.17434100    3.99252100
 H                  2.45547900    0.74597200    7.26997800
 H                  4.75231400    0.33042100    6.40647200
 C                 -2.35889700    4.95398000    0.82264100
 C                 -2.75942200    5.67542700    1.95914100
 C                 -2.00870100    5.66790100   -0.33517800
 C                 -2.80877100    7.07051000    1.93839200
 H                 -3.03988400    5.13647800    2.86005800
 C                 -2.05675700    7.06310100   -0.35564200
 H                 -1.69447800    5.12340700   -1.22161500
 C                 -2.45698300    7.76880100    0.78116700
 H                 -3.12658200    7.61077900    2.82641200
 H                 -1.77930500    7.59782800   -1.26043100
 H                 -2.49588300    8.85480500    0.76493500
 C                 -5.98565300   -0.18428700   -2.27364400
 C                 -7.26654900   -0.59420600   -1.87029700
 C                 -5.78918400    0.18120000   -3.61527800
 C                 -8.32182400   -0.63754600   -2.78359400
 H                 -7.43454100   -0.87394600   -0.83376100
 C                 -6.84398400    0.13657300   -4.52874500
 H                 -4.80210100    0.49723400   -3.94191800
 C                 -8.11364300   -0.27280300   -4.11554600
 H                 -9.30765500   -0.95328900   -2.45204700
 H                 -6.67143700    0.41926300   -5.56402200
 H                 -8.93506000   -0.30691200   -4.82640800
 C                  3.16552900    2.00780100   -1.10436700
 C                  2.57883100    3.12701700   -0.48117100
 C                  3.35437100    4.24941000   -0.24529500
 C                  4.70579700    4.25431600   -0.61573300
 C                  5.21541400    3.12149500   -1.22441700
 H                  1.53679300    3.08908800   -0.18753100
 H                  2.91200500    5.11625400    0.23723500
 H                  5.34447700    5.11141100   -0.43497000
 H                  6.25647900    3.05925200   -1.52571600
 N                  4.46385000    2.02697900   -1.47602000
 N                  0.32037600    0.09972200   -1.32359200
 N                  1.23706600    0.84653300   -1.24798300
 N                  2.51354800    0.80293200   -1.36132100
 C                  4.05341100   -2.84650800   -2.37387600
 C                  5.28112300   -3.45785500   -2.14584000
 C                  5.62860000   -3.88241200   -0.85772700
 C                  4.74234200   -3.70206500    0.20980400
 C                  3.51077100   -3.09268400    0.00017200
 C                  3.15467200   -2.65187300   -1.29711100
 H                  3.77828300   -2.50985200   -3.36769300
 H                  5.97206100   -3.59948800   -2.97115300
 H                  6.59243600   -4.35320900   -0.68722400
 H                  5.01503400   -4.03712100    1.20622900
 H                  2.81087600   -2.95471100    0.81822000
 C                  1.87936500   -2.09405200   -1.51917700
 C                  0.71868100   -1.66963900   -1.67272000
 H                 -0.27338100   -2.00050100   -1.91824700
 Zn                 5.37147000    0.48567000   -2.58554700
 Cl                 4.66267500    0.03828000   -4.71026700
 Cl                 7.45120700    0.09420500   -1.72816700

106
2-TS3B-TPP(6)   SCF Done:  E(RM06) =  -3883.727634
 C                 -3.69847600   -1.87884800   -0.45169000
 C                 -4.07077100   -3.26843300   -0.28000400
 C                 -3.38716700   -3.73936500    0.80320100
 C                 -2.57140800   -2.65164700    1.30349200
 N                 -2.77399200   -1.54651400    0.51126600
 H                 -4.77484400   -3.81165100   -0.89406000
 H                 -3.44392800   -4.73066800    1.22982400
 C                 -1.00584800   -1.63773900    3.00904200
 C                 -0.17261000   -1.71997500    4.19280300
 C                  0.33232000   -0.47350800    4.41824400
 C                 -0.16921800    0.38871200    3.36654400
 N                 -0.97222000   -0.35038400    2.53236700
 H                  0.00004600   -2.60999000    4.78077200
 H                  0.98078300   -0.16778200    5.22692600
 C                 -0.40273900    2.64275400    2.24948200
 C                 -0.13358600    4.06455100    2.15752800
 C                 -0.81493700    4.53505600    1.07155800
 C                 -1.49986700    3.40698000    0.47346700
 N                 -1.22053500    2.28034200    1.20727200
 H                  0.47882700    4.63477700    2.84166100
 H                 -0.85759800    5.55570200    0.71831200
 C                 -3.96445400    2.49530500   -2.36249000
 C                 -4.48807400    1.25427900   -2.57456900
 C                 -3.90841000    0.36923700   -1.58355000
 N                 -3.05275900    1.09214500   -0.78903100
 H                 -4.17540500    3.39753300   -2.91870900
 H                 -5.20583100    0.96792100   -3.32999400
 C                 -4.21160500   -1.00719800   -1.44321600
 C                 -1.73519800   -2.71409600    2.44569300
 C                 -3.06927100    2.39442100   -1.22696500
 C                 -2.34323800    3.47071400   -0.66280700
 C                  0.10749200    1.77228000    3.24460600
 Mn                -1.77066500    0.30728000    0.69493300
 C                 -1.63500200   -4.04214100    3.13730300
 C                 -2.19847500   -4.23776700    4.40895000
 C                 -0.97764600   -5.12121900    2.52392900
 C                 -2.10553500   -5.47503400    5.04885000
 H                 -2.71782000   -3.41508900    4.89273000
 C                 -0.88341400   -6.35834500    3.16401600
 H                 -0.53364800   -4.98417700    1.54152900
 C                 -1.44711100   -6.53924600    4.42884100
 H                 -2.55224200   -5.60737400    6.03091000
 H                 -0.36655400   -7.17979000    2.67444400
 H                 -1.37428700   -7.50222400    4.92731800
 C                  1.01736900    2.37717600    4.27463600
 C                  2.39109200    2.08478900    4.27692400
 C                  0.51636300    3.24757400    5.25634600
 C                  3.23981500    2.64738300    5.23234700
 H                  2.79477600    1.41554600    3.52183200
 C                  1.36482400    3.81029200    6.21182500
 H                 -0.54566700    3.47685900    5.27205300
 C                  2.72927000    3.51230100    6.20269600
 H                  4.30046300    2.41010000    5.21586100
 H                  0.95714500    4.47823100    6.96627200
 H                  3.38949300    3.94956200    6.94707500
 C                 -2.49943900    4.81458800   -1.31508600
 C                 -3.68724300    5.54972100   -1.17253600
 C                 -1.45854800    5.36428700   -2.08044100
 C                 -3.83023500    6.79919200   -1.77903800
 H                 -4.49907600    5.13888400   -0.57846200
 C                 -1.60163600    6.61322700   -2.68816700
 H                 -0.53561800    4.80407000   -2.20484400
 C                 -2.78805900    7.33462200   -2.53908500
 H                 -4.75618200    7.35471000   -1.65442300
 H                 -0.78668500    7.01954100   -3.28174200
 H                 -2.89996200    8.30663200   -3.01223200
 C                 -5.19073100   -1.58942300   -2.42168600
 C                 -6.49239200   -1.93111000   -2.02036400
 C                 -4.82534700   -1.80105400   -3.76089200
 C                 -7.40185000   -2.47090000   -2.93182700
 H                 -6.79192900   -1.76548100   -0.98904200
 C                 -5.73450700   -2.34125000   -4.67258100
 H                 -3.82108000   -1.54288000   -4.08636800
 C                 -7.02558900   -2.67825300   -4.26068900
 H                 -8.40624700   -2.72510900   -2.60300200
 H                 -5.43160100   -2.50057900   -5.70427200
 H                 -7.73365300   -3.09823100   -4.97022400
 C                  3.27682700    1.45251200   -0.77514800
 C                  2.80969200    2.60518100   -0.11845600
 C                  3.68105700    3.66742900    0.06396200
 C                  4.99826300    3.57781400   -0.40314600
 C                  5.38348400    2.41175500   -1.04268600
 H                  1.78702400    2.64904100    0.23614900
 H                  3.33411600    4.56251800    0.57197900
 H                  5.70551200    4.38936100   -0.27496300
 H                  6.39085300    2.28277700   -1.42594000
 N                  4.54252300    1.37401900   -1.22724400
 N                  0.31881700   -0.27522600   -0.59214900
 N                  1.31306600    0.37269500   -0.62812300
 N                  2.52307700    0.29678700   -1.02246800
 C                  2.98722900   -3.35606300   -3.26278500
 C                  4.06974600   -4.16154300   -3.59284000
 C                  4.68380900   -4.94980800   -2.61240000
 C                  4.21816200   -4.93351500   -1.29244900
 C                  3.13980100   -4.13141800   -0.94410700
 C                  2.50737300   -3.33337900   -1.92959700
 H                  2.50244600   -2.74268800   -4.01488100
 H                  4.44133100   -4.17098700   -4.61261500
 H                  5.53355200   -5.57252000   -2.87643500
 H                  4.70559000   -5.54071400   -0.53598200
 H                  2.77037500   -4.10742200    0.07600800
 C                  1.35619600   -2.59574500   -1.60147000
 C                  0.30363200   -2.00264500   -1.30082300
 H                 -0.76214800   -2.14247100   -1.25721300
 Zn                 5.16198200   -0.36008900   -2.24326100
 Cl                 4.99345800   -0.16039000   -4.50925900
 Cl                 6.62159400   -1.58097100   -0.99904300
