15
1-S, E = –626.362947
O    1.45297600  0.33067600  -0.44874900
C    1.13344300  1.40513000  0.17036400
O    -0.10817600  1.50764400  0.47075000
O    -0.65729600  -1.90815300  -1.15655400
C    -1.89902200  -1.80563800  -0.85656000
O    -2.21870800  -0.73129800  -0.23734900
C    -2.88996700  -2.86926000  -1.19240300
H    -3.90579200  -2.50244400  -1.04471000
H    -2.74367300  -3.19196700  -2.22593000
H    -2.71603200  -3.73354600  -0.54341000
C    2.12468500  2.46834900  0.50661100
H    3.14039800  2.10115900  0.35907700
H    1.95125100  3.33281100  -0.14229600
H    1.97827700  2.79096300  1.54014200
Ni   -0.38285900  -0.20020300  -0.34305200
15
1-T, E = –626.363752
O    1.54833800  0.41463800  -0.40944400
C    1.18322600  1.49618700  0.16646400
O    -0.05523200  1.63585200  0.44807700
O    -0.70771400  -2.02915600  -1.14284800
C    -1.94910400  -1.88967500  -0.87108100
O    -2.31764500  -0.81282700  -0.29012600
C    -2.94942500  -2.93999800  -1.25493400
H    -3.77438600  -2.95595400  -0.54094500
H    -3.35587100  -2.68900300  -2.24083900
H    -2.47190500  -3.91859200  -1.31682000
C    2.18465100  2.56717100  0.48531400
H    3.03755300  2.12588400  1.00723600
H    2.55659200  2.99565200  -0.45065100
H    1.73382400  3.35214500  1.09215000
Ni   -0.38339700  -0.19809900  -0.34562600
34
AO, E = –878.170514
N    -0.27137600  1.58221300  -0.59625200
C    -1.60389400  1.84440300  -0.26041700
C    0.84983000  2.33422500  -0.34548900
H    -0.16162200  0.71539500  -1.13610700
C    2.14116800  1.70821500  -0.79512800
C    2.30142800  0.32955400  -1.00747700
C    3.53680800  -0.17838500  -1.40984900
C    4.62099900  0.68050100  -1.60473700
C    3.23903800  2.56169700  -0.97769400
C    4.46956600  2.05299200  -1.38659400
H    1.47638200  -0.35665100  -0.84541000
H    3.65300100  -1.24656500  -1.56513100
H    5.58050100  0.28187500  -1.92018400
H    3.10722100  3.62268700  -0.79593900
H    5.31003000  2.72423500  -1.53436200
O    0.83800000  3.44420900  0.19237400
C    -2.00378500  2.99985300  0.43438700
C    -3.34365000  3.20744600  0.74966400
C    -4.32134300  2.27939400  0.38430400
C    -2.59747700  0.89138000  -0.63359900
C    -3.94080600  1.13306000  -0.30269500
H    -1.25173300  3.72163100  0.71402000
H    -3.62302600  4.10893400  1.28695700
H    -5.36449300  2.44690700  0.63063000
H    -4.68450900  0.40137400  -0.59460000
C    -2.26350100  -0.34357600  -1.35828000
O    -3.30107900  -1.17354800  -1.64674100
N    -1.09096700  -0.70857400  -1.74105500
C    -2.74289800  -2.30722100  -2.37027900
C    -1.22469300  -2.00412700  -2.42019300
H    -3.21355500  -2.34136200  -3.35539200
H    -0.62931100  -2.76109700  -1.89962600
H    -0.84566000  -1.93168600  -3.44442400
H    -2.99085100  -3.21482100  -1.81599700
8
AcOH, E = –229.101006
C    -0.67371600  -1.89282500  -0.08169200
O    0.49632200  -1.94421000  -0.40525100
O    -1.28484300  -0.73716400  0.26340600
H    -0.62210800  -0.02802200  0.19541000
C    -1.62060800  -3.06117600  -0.00880700
H    -2.01961500  -3.15133200  1.00549400
H    -2.46704400  -2.89330700  -0.68086600
H    -1.09878900  -3.97547200  -0.28741500
49
2-S, E = –1504.550324
N    -0.22536600  1.53377100  -0.79889900
C    -1.53676300  1.91918500  -0.45854400
C    0.94387500  2.02047500  -0.25314800
H    -0.14138200  0.76499600  -1.44815000
C    2.21605600  1.42629000  -0.78229400
C    2.29467200  0.18723100  -1.43745600
C    3.52673200  -0.29804500  -1.87614600
C    4.68910600  0.44974300  -1.67591800
C    3.39165300  2.16380100  -0.57044500
C    4.61891400  1.68310000  -1.02037000
H    1.42290300  -0.44460900  -1.56569100
H    3.57632300  -1.26564900  -2.36586500
H    5.64599600  0.07062000  -2.02215900
H    3.32259400  3.11372200  -0.05207700
H    5.51991400  2.26701600  -0.85898600
O    0.95876300  2.90065700  0.60877600
C    -1.82409400  3.23600000  -0.07207500
C    -3.13456400  3.62566600  0.19279500
C    -4.19256200  2.72403300  0.05256500
C    -2.60198300  0.99508100  -0.57595500
C    -3.92143800  1.42028800  -0.34453300
H    -1.01425900  3.94536300  0.01494300
H    -3.32930200  4.65062700  0.49340100
H    -5.21381100  3.03341400  0.24738800
H    -4.72609600  0.70265700  -0.45839600
C    -2.41885800  -0.42336000  -0.91738800
O    -3.34464800  -0.94327600  -1.73692800
N    -1.50176600  -1.24685500  -0.51189900
C    -3.11164600  -2.38695100  -1.80122500
C    -1.71867900  -2.55090500  -1.17760800
H    -3.17516700  -2.68546600  -2.84692600
H    -1.66527600  -3.34922600  -0.43813600
Ni   -0.15387400  -1.06309400  0.83428000
C    0.88599200  -3.50768800  0.45709700
C    0.16189300  0.33239800  2.60928800
O    -0.93542900  0.30285800  1.94922000
O    1.03079300  -0.54353200  2.26910300
O    0.95081400  -2.29420000  -0.01829400
O    0.09153900  -3.87659500  1.33100000
C    1.86092800  -4.46815200  -0.20438800
C    0.42999800  1.37420200  3.64213900
H    1.21603600  1.04816900  4.32421800
H    0.75984800  2.27301200  3.10945500
H    -0.48604400  1.61056200  4.18676900
H    1.92218300  -5.39879500  0.36122500
H    1.51009300  -4.68815600  -1.21852800
H    2.84986100  -4.01122900  -0.29092400
H    -0.92608400  -2.70562500  -1.91380900
H    -3.90215900  -2.87157500  -1.22285100
49
2-T, E = –1504.573135
N    -0.23819000  1.47662300  -0.73783300
C    -1.55852700  1.83873700  -0.39867700
C    0.94036500  2.05263000  -0.29195200
H    -0.14578900  0.72881000  -1.41242800
C    2.18148500  1.48595700  -0.90725200
C    2.23154200  0.99075600  -2.21914700
C    3.42103000  0.45991900  -2.71996600
C    4.56176900  0.41574300  -1.91459900
C    3.33399400  1.45484100  -0.10910800
C    4.51673600  0.91542300  -0.60883400
H    1.36141000  1.04490800  -2.86721600
H    3.45736300  0.08811000  -3.73917300
H    5.48473800  -0.00280500  -2.30458500
H    3.27427900  1.83430400  0.90416100
H    5.40249600  0.88116500  0.01806900
O    0.97792100  2.91798400  0.57926400
C    -1.86862400  3.12505800  0.06274600
C    -3.18978100  3.47867900  0.32846200
C    -4.23140600  2.57179700  0.12087200
C    -2.60803200  0.90583600  -0.58804200
C    -3.93519700  1.29634400  -0.34561800
H    -1.07118000  3.83814200  0.20980800
H    -3.40406900  4.48049800  0.68789800
H    -5.25959800  2.85412300  0.32006900
H    -4.72677400  0.57398200  -0.50880800
C    -2.38208900  -0.48634900  -1.00380500
O    -3.34262200  -1.03891500  -1.76083300
N    -1.37942800  -1.24765000  -0.70244800
C    -3.00189400  -2.45052700  -1.93898300
C    -1.58262400  -2.55924600  -1.34885500
H    -3.06062600  -2.67098300  -3.00474900
H    -1.49304200  -3.34481800  -0.59722600
Ni   0.09226300  -1.02644800  0.71598400
C    1.06862400  -3.26018400  0.53394100
C    0.30920300  0.51896600  2.58807500
O    -0.84619400  0.21269200  2.14405900
O    1.33658900  -0.04867900  2.08494800
O    1.45106400  -2.34474600  -0.26159400
O    0.16023900  -3.00095600  1.39601900
C    1.63771500  -4.65131100  0.43250200
C    0.46519700  1.58939600  3.63214800
H    1.36720100  1.42558900  4.22389200
H    0.56407600  2.54061800  3.09867200
H    -0.41554900  1.63624200  4.27462100
H    1.61327200  -5.14835700  1.40362000
H    1.02171800  -5.22963000  -0.26505400
H    2.65667200  -4.61835300  0.04348900
H    -0.80754600  -2.71314300  -2.10412500
H    -3.74394900  -3.03881300  -1.39476000
41
3-S, E = –1275.430516
N    0.44623100  0.95347000  0.10963000
C    1.81803900  1.17531700  0.28516700
C    -0.41920500  1.97048100  -0.21181800
C    -1.77051200  1.52529800  -0.70479400
C    -1.91866200  0.46656000  -1.61386800
C    -3.18864200  0.09555800  -2.06217000
C    -4.31882700  0.77719100  -1.60412200
C    -2.90485600  2.23139100  -0.28410400
C    -4.17366700  1.85032600  -0.71799700
O    -0.17216700  3.18411500  -0.15763700
C    2.35548000  2.37500400  0.79910100
C    3.73062800  2.55096500  0.92363600
C    4.63046000  1.54915200  0.54185300
C    2.74425900  0.15403000  -0.08338000
C    4.12995900  0.35578700  0.04071900
C    2.27043600  -1.11641700  -0.60651900
O    3.13092600  -1.91068800  -1.26077800
N    1.06769300  -1.58409900  -0.48471900
C    2.43958100  -3.17333900  -1.53149600
C    0.96834300  -2.87829600  -1.17363000
Ni   -0.29068700  -0.75312100  0.49271000
H    -1.03937800  -0.04959100  -1.98711200
H    -3.29309600  -0.71998400  -2.77181300
H    -5.30723000  0.48295200  -1.94492700
H    -2.77919500  3.06767300  0.39626100
H    -5.04982700  2.38847800  -0.36806100
H    1.67627700  3.16228800  1.08795200
H    4.10484900  3.48531600  1.33286000
H    5.70054200  1.69631600  0.64304800
H    4.80103300  -0.44311400  -0.25494300
H    2.60070200  -3.41987100  -2.58052900
H    0.52857700  -3.62287400  -0.50853800
C    -2.04732000  -1.52892900  1.73464800
O    -1.74980900  -0.28849800  1.69689100
O    -1.28326000  -2.30886400  1.06165700
C    -3.23750600  -2.03837000  2.48292900
H    -3.10655900  -3.09193600  2.73351000
H    -3.39651000  -1.44315700  3.38401000
H    -4.12167200  -1.93551800  1.84451100
H    0.32628800  -2.77620400  -2.05395400
H    2.89106000  -3.93699200  -0.89400600
41
3-T, E = –1275.439166
N    0.52972000  1.19742800  -0.30397500
C    1.91551800  1.33911700  -0.24532300
C    -0.32993900  2.19726500  0.08160600
C    -1.76771100  1.84222900  -0.21441800
C    -2.15438700  1.30512900  -1.45710200
C    -3.48430700  0.91909200  -1.67428300
C    -4.42590100  1.06384400  -0.65787900
C    -2.73440900  2.02642100  0.78534600
C    -4.04998700  1.62894500  0.56896600
O    -0.06532500  3.25130600  0.67169200
C    2.53277400  2.61197500  -0.32066100
C    3.91188500  2.76070900  -0.30398500
C    4.75389300  1.64604000  -0.20780300
C    2.78322700  0.20269300  -0.16645500
C    4.18352600  0.38610200  -0.14410300
C    2.30781500  -1.17770600  -0.11209200
O    3.22537000  -2.12780500  0.16569600
N    1.10494400  -1.61963100  -0.30840900
C    2.57353000  -3.42550400  0.02936700
C    1.07967700  -3.07215600  -0.08617300
Ni   -0.50372700  -0.49170500  -0.51897100
H    -1.43836600  1.25288000  -2.27404300
H    -3.77396300  0.51176200  -2.63763900
H    -5.45365500  0.75378300  -0.81998900
H    -2.43107800  2.46064000  1.73232000
H    -4.78792800  1.75176500  1.35605300
H    1.90176100  3.48561700  -0.38869600
H    4.33587600  3.75885100  -0.37079800
H    5.83253500  1.76160700  -0.19217400
H    4.81730000  -0.49037600  -0.08396300
H    2.97084800  -3.90300700  -0.87010200
H    0.51592900  -3.28171100  0.82869600
C    -2.26530800  -1.91980800  0.29027800
O    -1.64541000  -1.13821600  1.08541700
O    -1.89380200  -1.97528600  -0.92800100
C    -3.44408800  -2.72059300  0.77231700
H    -3.56520600  -3.62368100  0.17222900
H    -3.33258700  -2.97147400  1.82841600
H    -4.34338800  -2.10540900  0.65829500
H    0.58013200  -3.57337600  -0.91669300
H    2.82699100  -4.01994800  0.90721700
41
4-S, E = –1275.425986
N    0.63772800  1.26413800  0.18775300
C    2.01885500  1.39005900  0.25413200
C    -0.24138600  2.30368800  0.03105300
C    -1.64825000  1.75118700  0.08013300
C    -2.06548900  0.98879100  1.19575900
C    -3.37706700  0.48622000  1.24882600
C    -4.25005000  0.72371400  0.19636000
C    -2.56012300  2.01721300  -0.96472600
C    -3.84200000  1.49305700  -0.90955400
O    -0.01698100  3.49759300  -0.17372500
C    2.65280700  2.62025700  0.54670700
C    4.03459600  2.70707400  0.64822200
C    4.84796700  1.58156500  0.45986300
C    2.85035000  0.24743700  0.06578500
C    4.25177000  0.36531500  0.17108500
C    2.29826600  -1.05969600  -0.24789800
O    3.16428900  -2.07495000  -0.40169400
N    1.04733300  -1.38179600  -0.39985300
C    2.40742000  -3.25323100  -0.81685900
C    0.93782900  -2.83018900  -0.64764300
Ni   -0.42221800  -0.26747800  -0.13211000
H    -3.69116500  -0.09555900  2.10819000
H    -5.25947500  0.32556000  0.22906100
H    -2.23687600  2.62293000  -1.80496000
H    -4.53764300  1.67858300  -1.72198200
H    2.03999700  3.49828000  0.68644000
H    4.48509900  3.66813300  0.87956000
H    5.92718500  1.65789400  0.53865600
H    4.86039200  -0.51843600  0.02092900
H    2.67748000  -3.46762500  -1.85348500
H    0.44508500  -3.29350700  0.21014700
O    -1.68157300  -1.53692600  -0.61859100
C    -2.14612300  -2.34205500  0.29973500
O    -1.69133200  -2.44003500  1.44421800
H    -1.40042400  0.86214500  2.04483200
C    -3.33906400  -3.15984800  -0.16623500
H    -3.61244900  -3.90054900  0.58623300
H    -4.18383500  -2.48489600  -0.33825600
H    -3.11542400  -3.65335900  -1.11602900
H    0.32933700  -3.01035900  -1.53374100
H    2.70720700  -4.08259100  -0.17615600
41
4-T, E = –1275.424262
N    0.15651500  1.12375100  -0.21035900
C    1.43988900  1.65271400  -0.04399400
C    -0.89837500  1.93228900  -0.58497600
C    -2.24441700  1.27885200  -0.41799300
C    -2.54376200  0.49467100  0.71000800
C    -3.80286600  -0.10428100  0.83033100
C    -4.76418100  0.08117000  -0.16293000
C    -3.22651500  1.48484600  -1.39894400
C    -4.47529800  0.88137800  -1.27659500
O    -0.81483300  3.06279800  -1.07484800
C    1.61752900  2.96584300  0.44970200
C    2.87820100  3.50039900  0.67001600
C    4.03032100  2.74955900  0.40284500
C    2.61815400  0.88667600  -0.29685800
C    3.89040200  1.45686800  -0.07323100
C    2.58656900  -0.48966700  -0.78193400
O    3.76492600  -1.05200700  -1.11077300
N    1.55177400  -1.25969400  -0.91316700
C    3.49571700  -2.39624400  -1.61031100
C    1.99179200  -2.59757500  -1.33593700
Ni   -0.27319500  -0.77626100  -0.33026000
H    -4.02783400  -0.70574600  1.70597100
H    -5.74020800  -0.38564200  -0.06971100
H    -2.99124800  2.11502000  -2.25052600
H    -5.22714100  1.03250400  -2.04545000
H    0.73991900  3.56073800  0.66212500
H    2.96479900  4.51005700  1.06116700
H    5.01727200  3.16657800  0.57302500
H    4.76926600  0.85637400  -0.27479400
H    3.74371900  -2.40784700  -2.67406400
H    1.79158500  -3.30921900  -0.52936500
O    -0.80815900  -2.23268700  0.75535500
C    -0.80158900  -2.16678000  2.05874600
O    -0.41982400  -1.18645400  2.70802400
H    -1.81267200  0.37289700  1.50473700
C    -1.33990300  -3.41601900  2.73827200
H    -1.21685200  -3.34944600  3.81991100
H    -2.40289100  -3.52599500  2.49923700
H    -0.82757400  -4.30357800  2.35647400
H    1.43796300  -2.91762400  -2.22140200
H    4.14297700  -3.08829300  -1.07101000
41
TS1-S, E = –1275.395270
N    0.48127600  1.09586100  0.04176800
C    1.85001400  1.17767100  0.31600700
C    -0.28854900  2.23315700  -0.10592900
C    -1.73650700  1.90595000  -0.26238600
C    -2.16762200  0.59600800  0.02405500
C    -3.50088500  0.26673900  -0.28654900
C    -4.37885000  1.21821200  -0.80988000
C    -2.60896500  2.86385300  -0.78455600
C    -3.93491100  2.52274000  -1.05037400
O    0.11909200  3.39951100  -0.16270800
C    2.41984300  2.28894000  0.98457000
C    3.77997500  2.35634700  1.25545400
C    4.64912200  1.32596800  0.87459700
C    2.74014900  0.11968000  -0.03275300
C    4.11972300  0.21496400  0.23979700
C    2.25759600  -1.09975500  -0.65322400
O    3.15961300  -1.93365300  -1.20024700
N    1.02544600  -1.49484600  -0.71339800
C    2.44926600  -3.15049100  -1.58634700
C    0.96374100  -2.76989200  -1.44964200
Ni   -0.49142200  -0.53368000  -0.13140800
H    -3.86783000  -0.73567200  -0.08649400
H    -5.40772200  0.94537300  -1.02653600
H    -2.22650400  3.85696600  -0.99840600
H    -4.61733700  3.26404400  -1.45571400
H    1.77651800  3.10163800  1.28475600
H    4.16732700  3.22628600  1.77856600
H    5.71171300  1.38681400  1.08456600
H    4.76094300  -0.61101200  -0.04591000
H    2.75309400  -3.40547200  -2.60143500
H    0.38073400  -3.49712700  -0.88613800
O    -1.44529400  -2.19058800  0.12303600
C    -2.01108800  -2.21941200  1.26161700
O    -2.15570400  -1.16992700  1.98008700
H    -1.93061200  -0.21376000  1.14603500
C    -2.56195000  -3.52086400  1.77586300
H    -2.21359000  -3.68535700  2.79842900
H    -3.65390300  -3.45405600  1.80582800
H    -2.26125800  -4.34885800  1.13489400
H    0.47492700  -2.60803900  -2.41555600
H    2.75330300  -3.94215300  -0.89681600
41
TS1-T, E = –1275.394822
N    0.06286400  0.97845200  -0.09551200
C    1.36518200  1.37447500  0.17137400
C    -0.97480000  1.85916300  -0.25677500
C    -2.29465900  1.16048200  -0.48109700
C    -2.44462600  -0.19465400  -0.09901600
C    -3.67305100  -0.81925900  -0.38638500
C    -4.71119500  -0.13264500  -1.02303600
C    -3.33585900  1.86080700  -1.09785400
C    -4.54100800  1.21146400  -1.37300600
O    -0.90239800  3.09779400  -0.28910100
C    1.66127100  2.55820200  0.89009500
C    2.96667400  2.92389700  1.18669100
C    4.04662300  2.13185200  0.77547900
C    2.47359000  0.56800400  -0.24279100
C    3.79063500  0.96852000  0.06718500
C    2.32135900  -0.67020900  -1.00736200
O    3.43486400  -1.14992400  -1.60251900
N    1.25162900  -1.38218100  -1.18162700
C    3.10952000  -2.45352700  -2.16538600
C    1.57509400  -2.53051700  -2.04311300
Ni   -0.48456600  -0.93062900  -0.31835000
H    -3.82693200  -1.85317300  -0.08259400
H    -5.65076700  -0.63454200  -1.23845400
H    -3.18558000  2.90188800  -1.36681800
H    -5.34838800  1.75144700  -1.86002000
H    0.83812900  3.18215200  1.20702000
H    3.14553400  3.83504300  1.75123200
H    5.06679700  2.41799100  1.00922700
H    4.61246500  0.34042500  -0.25589400
H    3.47661100  -2.47542600  -3.19167900
H    1.23371600  -3.45856200  -1.57862500
O    -0.02421700  -1.81100700  1.44685600
C    -0.75411200  -1.55689800  2.44430600
O    -1.82563900  -0.85264700  2.37384700
H    -2.00746500  -0.57285400  1.21371000
C    -0.35261900  -2.06512200  3.80506000
H    -1.23579100  -2.33840300  4.38521700
H    0.32619500  -2.91305100  3.71025000
H    0.16442300  -1.25860700  4.33625800
H    1.06587900  -2.42221800  -3.00632700
H    3.62617100  -3.21146300  -1.57082800
41
5-S, E = –1275.413786
N    0.56297300  1.14437700  -0.07302100
C    1.92532600  1.16910200  0.23234800
C    -0.13801400  2.32661400  -0.28929400
C    -1.60593700  2.09309300  -0.30393200
C    -2.01782800  0.75766800  -0.16991100
C    -3.39554700  0.49891300  -0.21697200
C    -4.31765200  1.54672000  -0.35553700
C    -2.51192300  3.14465300  -0.45828300
C    -3.88056700  2.86976700  -0.47279700
O    0.35326100  3.44745500  -0.47073700
C    2.54037600  2.30649000  0.81993700
C    3.89380700  2.33721500  1.12051400
C    4.72165100  1.23750900  0.85727100
C    2.77188200  0.03884700  0.01735400
C    4.14951300  0.09903300  0.31759900
C    2.25439800  -1.22556800  -0.47350300
O    3.14646200  -2.14027100  -0.90778600
N    1.01197800  -1.58851200  -0.50753500
C    2.41131800  -3.37125500  -1.16768500
C    0.93562000  -2.93967700  -1.09477800
Ni   -0.52115700  -0.43417200  -0.19732300
H    -3.77547600  -0.51688600  -0.15762300
H    -5.38207000  1.32590900  -0.37842100
H    -2.13382400  4.15727900  -0.56720100
H    -4.60110700  3.67524200  -0.58261500
H    1.93393300  3.17411800  1.02902300
H    4.30935900  3.23288900  1.57446500
H    5.78141000  1.26745700  1.08776400
H    4.75478900  -0.78079600  0.13222000
H    2.71962200  -3.74643100  -2.14385400
H    0.33290800  -3.59305600  -0.46409300
O    -1.65022000  -2.05990700  -0.12399600
C    -2.25928100  -2.41547500  0.89534100
O    -2.40532500  -1.64015800  1.95652600
H    -2.03851800  -0.75136700  1.75550800
C    -2.90775100  -3.75634200  1.01755300
H    -2.56628600  -4.24536800  1.93354800
H    -3.99078200  -3.62259100  1.09759900
H    -2.66926000  -4.36548900  0.14763200
H    0.45744900  -2.88274400  -2.07778600
H    2.68423900  -4.09150800  -0.39166500
35
5-S-I2, E = –1069.059667
N    0.61337900  1.14620900  -0.25844100
C    1.90218400  1.18018200  0.21805400
C    -0.02875100  2.35654800  -0.65305100
C    -1.48136600  2.23231800  -0.46950800
C    -1.93118100  0.93625800  -0.17124100
C    -3.26364900  0.79159900  0.23529000
C    -4.11172100  1.90516400  0.27615700
C    -2.32577900  3.34763700  -0.46541600
C    -3.65746700  3.17754100  -0.09702500
O    0.56613600  3.34422400  -1.06506700
C    2.44093100  2.36107600  0.80823800
C    3.72706800  2.38991700  1.31353900
C    4.54746900  1.25264700  1.25400300
C    2.73952800  0.02118800  0.19039000
C    4.04805700  0.08333100  0.69586800
C    2.28840600  -1.23359200  -0.38676400
O    3.24141900  -2.14779300  -0.63196400
N    1.06962500  -1.57227500  -0.67962100
C    2.58005500  -3.36113000  -1.09026000
C    1.11635400  -2.92775600  -1.27257000
Ni   -0.51923200  -0.35635500  -0.47404500
H    -3.66129400  -0.17611200  0.52187800
H    -5.14082100  1.77703700  0.60126200
H    -1.92238000  4.32333500  -0.71989200
H    -4.33366200  4.02651800  -0.07194000
H    1.82377800  3.24510200  0.87330300
H    4.09733100  3.30330100  1.76833700
H    5.55725300  1.27967600  1.64872900
H    4.66591700  -0.80495900  0.65105800
H    3.06634300  -3.67904200  -2.01281900
H    0.41992400  -3.58896500  -0.75694500
H    0.81462000  -2.86999400  -2.32191800
H    2.71275600  -4.12339800  -0.31896200
I    -1.50990000  -2.25423600  -4.29680100
I    -2.23228100  -2.16395700  -1.17210700
41
5-T, E = –1275.401490
N    0.06151100  0.94226800  -0.34344400
C    1.32316100  1.41597100  -0.02349100
C    -1.01861000  1.75935200  -0.57378500
C    -2.31941200  1.00140900  -0.69639300
C    -2.32576100  -0.40090500  -0.50317700
C    -3.56771200  -1.05410700  -0.59757800
C    -4.74785100  -0.35226500  -0.87730600
C    -3.49231600  1.71110200  -0.97838800
C    -4.70841000  1.03204700  -1.07106300
O    -0.99534600  2.99526000  -0.70106200
C    1.53004400  2.68528900  0.57741500
C    2.79343100  3.13074500  0.93590200
C    3.92872900  2.34164000  0.70781700
C    2.48991800  0.60995600  -0.23976000
C    3.76445400  1.09628300  0.12447200
C    2.44641700  -0.72505100  -0.83357900
O    3.62009900  -1.22030500  -1.28853600
N    1.42591200  -1.51354700  -0.96502600
C    3.39476800  -2.60646900  -1.67160000
C    1.86077500  -2.74639500  -1.64142300
Ni   -0.42512600  -1.01145700  -0.40948000
H    -3.62343200  -2.13066000  -0.44312800
H    -5.69525100  -0.88172600  -0.94479000
H    -3.43798800  2.78653100  -1.11891500
H    -5.62254800  1.57853500  -1.28707800
H    0.66802000  3.31210400  0.75124500
H    2.89569200  4.10578600  1.40516400
H    4.91690000  2.69148200  0.98799200
H    4.62702600  0.46421700  -0.05118600
H    3.83783600  -2.75859600  -2.65611300
H    1.52689700  -3.62316300  -1.08164700
O    -0.07721300  -1.52390000  1.60883200
C    -0.82311000  -1.23770400  2.55415500
O    -2.00653400  -0.67497900  2.39976700
H    -2.18246900  -0.56007000  1.42510400
C    -0.45479100  -1.50224100  3.98341800
H    -0.46305200  -0.56032200  4.53918100
H    -1.20376000  -2.15835000  4.43589100
H    0.53071200  -1.96178900  4.03705600
H    1.41882900  -2.79130200  -2.64242500
H    3.89722700  -3.24215000  -0.93751800
2
I2, E = –22.771490
I    0.65950100  -0.31202400  0.00000000
I    -2.20839000  -0.31202400  0.00000000
43
6-S, E = –1298.216720
N    1.43858700  0.80416300  1.24960500
C    1.23465000  2.18087600  1.15234100
C    1.52272000  0.16861700  2.49173000
C    1.25904600  -1.28543300  2.37082200
C    1.03911800  -1.75600000  1.07367800
C    0.67728800  -3.09035500  0.87859900
C    0.58266500  -3.94566800  1.98598800
C    1.18210300  -2.13409100  3.47605800
C    0.84157100  -3.47416000  3.27749900
O    1.79355400  0.72446500  3.55513400
C    0.61610400  2.91017500  2.19620200
C    0.41754200  4.27956000  2.10276600
C    0.81409700  4.99174900  0.96257700
C    1.59569700  2.90736900  -0.01782200
C    1.39170900  4.29971200  -0.08869100
C    2.14995700  2.24193700  -1.18116800
O    2.71334100  3.00761900  -2.13008500
N    2.12791800  0.96780100  -1.41812100
C    3.04310100  2.13762800  -3.25469600
C    2.80872900  0.71912200  -2.70295600
Ni   1.46034700  -0.40228100  -0.20170100
H    0.46003900  -3.46948600  -0.11468600
H    0.30010300  -4.98399700  1.83664600
H    1.37630900  -1.73556800  4.46733800
H    0.76587500  -4.14785300  4.12545100
H    0.30027000  2.38726700  3.08679200
H    -0.06439000  4.79844100  2.92619900
H    0.65541300  6.06259300  0.89406500
H    1.68090300  4.81942100  -0.99453600
H    2.37253000  2.39418600  -4.07812000
H    2.17667600  0.11132900  -3.35070500
O    1.66818200  -1.70048900  -1.64865400
C    2.53522100  -2.58183200  -1.76624800
O    3.36260600  -2.92756900  -0.79902000
H    3.12648800  -2.47047500  0.03239000
I    -1.25143800  -0.08430700  -0.47877400
I    -4.15036400  0.55904000  -1.40189900
C    2.72193100  -3.34414400  -3.03631700
H    3.75178500  -3.21731100  -3.38185000
H    2.56654200  -4.40914300  -2.84222100
H    2.02252000  -2.98929500  -3.79060700
H    4.07570000  2.33863300  -3.53991900
H    3.74132200  0.17543800  -2.52307600
43
6-T, E = –1298.216720
N    0.24624400  -1.80292700  -0.33195900
C    -0.93285600  -2.47213800  0.02194700
C    0.95925700  -2.15736300  -1.48601400
C    2.28239100  -1.49171000  -1.53308200
C    2.52761500  -0.51480100  -0.57537400
C    3.72115200  0.20287200  -0.57833000
C    4.69485200  -0.11831600  -1.53664100
C    3.24321800  -1.79786100  -2.49924700
C    4.45972600  -1.11375900  -2.49008700
O    0.57190300  -2.90548300  -2.38173300
C    -1.21827300  -3.77187600  -0.47248500
C    -2.39407100  -4.43642700  -0.15823500
C    -3.35595200  -3.85173000  0.67331400
C    -1.88576400  -1.92218100  0.93296900
C    -3.08401600  -2.61067800  1.22005200
C    -1.65091700  -0.69576100  1.67365600
O    -2.64657500  -0.24051400  2.44744900
N    -0.54966600  -0.01529300  1.72024300
C    -2.17017000  0.94958900  3.14233100
C    -0.73314300  1.13757800  2.61969700
Ni   0.99678200  -0.25800100  0.56795800
H    3.89988800  1.01266200  0.11911000
H    5.63382400  0.42775300  -1.54189600
H    3.02103100  -2.56238000  -3.23770700
H    5.21992800  -1.34534800  -3.22952000
H    -0.50628200  -4.25030100  -1.12477400
H    -2.55948400  -5.42813000  -0.56949000
H    -4.28186200  -4.36632600  0.90661600
H    -3.78816800  -2.15209900  1.90330400
H    -2.22221100  0.74751100  4.21364400
H    0.01541700  1.11099600  3.41258500
O    2.04901700  0.88059800  1.85433200
C    2.95185600  0.52774100  2.62869400
O    3.58800400  -0.62550600  2.53564200
H    3.31595900  -1.10989000  1.73236500
I    0.33602900  1.86924300  -1.08168500
I    -3.01507100  2.16544700  -0.45954100
C    3.42691000  1.39974000  3.74470600
H    3.42265900  0.83205500  4.67867600
H    4.45991200  1.69959700  3.54331000
H    2.79108600  2.27918600  3.82593700
H    -2.83600800  1.77203900  2.87959600
H    -0.60616200  2.06389000  2.05494800
43
TS2-S, E = –1298.211265
N    1.19229700  0.90314300  1.21061300
C    1.05936200  2.28628800  1.08506000
C    1.16757500  0.27171100  2.43061600
C    1.06240700  -1.20882900  2.25634300
C    0.58715000  -1.70077500  1.01737200
C    0.56727500  -3.09649000  0.80193300
C    1.01860200  -3.96423100  1.79187400
C    1.51272200  -2.08280700  3.24463800
C    1.48071000  -3.45898100  3.01621000
O    1.25273500  0.79361900  3.54473800
C    0.34308700  3.05166200  2.03210200
C    0.20757100  4.42651600  1.88872200
C    0.77732800  5.10209800  0.80143800
C    1.61305400  2.97623800  -0.02632800
C    1.47355400  4.37229800  -0.14855000
C    2.32974200  2.25941000  -1.06415200
O    3.08404200  2.97494900  -1.91024400
N    2.30191900  0.97997300  -1.27892200
C    3.60617000  2.06182600  -2.92263800
C    3.18341000  0.66750500  -2.41980300
Ni   1.36320600  -0.31281900  -0.22914400
H    0.18052300  -3.49379100  -0.13048800
H    1.00196100  -5.03550400  1.61827700
H    1.89658400  -1.67018000  4.17210400
H    1.82201700  -4.14296500  3.78686900
H    -0.09864900  2.55337100  2.88269200
H    -0.35738100  4.97915200  2.63384600
H    0.66753600  6.17614900  0.69673100
H    1.91118100  4.86498100  -1.00913200
H    3.14885000  2.33141300  -3.87681200
H    2.63299400  0.10166300  -3.17154200
O    1.50555800  -1.58749400  -1.68700900
C    2.26985000  -2.54731600  -1.86724300
O    3.19353900  -2.92329400  -1.00260400
H    3.16849900  -2.37333000  -0.19847500
I    -1.52697400  -0.76931900  0.13969800
I    -4.52388000  0.11538300  -0.77306900
C    2.20493000  -3.39263400  -3.09597000
H    3.20173300  -3.47909300  -3.53525900
H    1.87768600  -4.39797400  -2.81263000
H    1.50507500  -2.95998600  -3.80811100
H    4.68548300  2.20511300  -2.97382800
H    4.02923300  0.06433300  -2.07741300
43
TS2-T, E = –1298.205317
N    0.65217200  1.93121900  0.44517000
C    -0.48470000  2.73218200  0.36620800
C    1.65616200  2.16069100  1.35814800
C    2.60651600  1.00193400  1.46484800
C    2.30384300  -0.22966400  0.86948000
C    3.19986300  -1.30279300  0.91652600
C    4.43595100  -1.12480500  1.54662700
C    3.84435900  1.16124600  2.09598800
C    4.75124600  0.10146900  2.14266300
O    1.84952600  3.18180000  2.02848700
C    -0.86829900  3.60469800  1.41671900
C    -2.02057600  4.37388300  1.34960700
C    -2.85632900  4.32461800  0.22797200
C    -1.35890400  2.67179600  -0.76684100
C    -2.51873800  3.47509600  -0.81169900
C    -1.13644900  1.79360100  -1.90988300
O    -1.91245600  1.99758100  -2.99276700
N    -0.29355600  0.81358900  -2.01133700
C    -1.66093900  0.90835700  -3.92870800
C    -0.41848900  0.20985900  -3.34947900
Ni   0.96941400  0.26287200  -0.60826400
H    2.94428600  -2.25624800  0.46791200
H    5.14365200  -1.94752100  1.57970100
H    4.07832800  2.12979000  2.52715900
H    5.70761100  0.23026400  2.63970800
H    -0.23566700  3.67060200  2.28806900
H    -2.27151500  5.01843700  2.18747600
H    -3.75550100  4.92914900  0.17399900
H    -3.15963400  3.40609700  -1.68213800
H    -1.50876700  1.34494900  -4.91580500
H    -0.53468600  -0.87117900  -3.26364100
O    1.69868700  -1.21922600  -1.92346400
C    2.78452400  -1.41802000  -2.47460600
O    3.89544000  -0.76145300  -2.16644000
H    3.73962300  -0.16594100  -1.41180700
I    -0.14228700  -1.37196600  1.17319800
I    -3.30410600  -2.20615300  0.67459800
C    2.97658800  -2.44439200  -3.54645400
H    3.59164000  -3.25801700  -3.14915400
H    2.01047300  -2.83231600  -3.86411000
H    3.51350200  -2.00429600  -4.39014200
H    -2.54711500  0.26875500  -3.93739200
H    0.49075400  0.40822100  -3.92481300
43
7-S, E = –1298.205317
N    -1.42428500  0.99979000  -1.14614000
C    -1.57942200  2.38204300  -1.08791100
C    -0.71789600  0.29729900  -2.07754500
C    -0.82922200  -1.17956900  -1.70761300
C    0.23183100  -1.91636500  -1.12298600
C    0.08576700  -3.28080600  -0.90037300
C    -1.09718900  -3.93546400  -1.27430300
C    -2.01980700  -1.85972600  -2.07142200
C    -2.14958400  -3.23481700  -1.85843600
O    -0.09586600  0.68253100  -3.06121400
C    -1.16921500  3.22630800  -2.14251000
C    -1.33952700  4.60258200  -2.05562800
C    -1.91721500  5.19361400  -0.92513500
C    -2.16969700  2.98408200  0.05807400
C    -2.32526600  4.38340800  0.12172200
C    -2.61252000  2.19381000  1.19185600
O    -3.10536200  2.84687200  2.25071600
N    -2.59288500  0.89686500  1.31186200
C    -3.33851300  1.87115300  3.31374700
C    -3.18809000  0.51296500  2.60717800
Ni   -1.96439900  -0.31717600  0.04655300
H    0.88609200  -3.84659800  -0.43707400
H    -1.18706000  -5.00282600  -1.09898600
H    -2.81581600  -1.29830700  -2.55119300
H    -3.06217300  -3.74494900  -2.14529300
H    -0.71485400  2.78389700  -3.01615900
H    -1.01484700  5.22363400  -2.88528500
H    -2.04379500  6.26914800  -0.86615800
H    -2.77228700  4.81791900  1.00781400
H    -2.58109800  2.03974200  4.08229300
H    -2.52854900  -0.17436900  3.13691300
O    -2.24383500  -1.86960300  1.16058800
C    -3.12103100  -2.74369400  1.24933800
O    -4.24442100  -2.73504700  0.55944900
H    -4.29862200  -1.96794100  -0.03775500
I    5.28897400  0.83578000  0.54701600
I    2.05538200  -0.94214300  -0.53189400
C    -2.98029400  -3.91111200  2.16795500
H    -3.81709700  -3.91853700  2.87202200
H    -3.03152300  -4.83329200  1.58210700
H    -2.03372600  -3.85237200  2.70107600
H    -4.33272800  2.05305200  3.71996000
H    -4.14687800  0.01739300  2.43153000
43
7-T, E = –1298.205317
N    0.51779600  1.80353300  0.52837300
C    -0.48616200  2.77347900  0.38986600
C    1.11621400  1.51886000  1.72193000
C    2.19861600  0.45510800  1.60951600
C    2.00930500  -0.87262700  1.18646200
C    3.07707000  -1.77620100  1.12710000
C    4.35765900  -1.35425400  1.48064800
C    3.50053900  0.84934300  1.97516800
C    4.57045300  -0.03643300  1.90245600
O    0.92479100  2.03089900  2.82852100
C    -0.61904600  3.84170000  1.30619700
C    -1.61175500  4.80412600  1.16899500
C    -2.52637400  4.74806300  0.11326600
C    -1.40652100  2.73887700  -0.70439300
C    -2.41310700  3.72112500  -0.81006100
C    -1.36880100  1.73920000  -1.77119000
O    -2.45478400  1.63699000  -2.55127000
N    -0.38996600  0.94803700  -2.08461400
C    -2.17454300  0.64518900  -3.58863500
C    -0.79902000  0.07430700  -3.19516400
Ni   1.14965500  0.64295400  -0.91892000
H    2.91248100  -2.79572400  0.79808000
H    5.18585100  -2.05294700  1.42265600
H    3.65119100  1.86858500  2.31598100
H    5.56695700  0.29513600  2.17487600
H    0.06878800  3.89645600  2.13562900
H    -1.66779900  5.60902100  1.89638100
H    -3.30456500  5.49652600  0.00822700
H    -3.10000900  3.66768700  -1.64601400
H    -2.17464600  1.16619800  -4.54821900
H    -0.87112800  -0.95502500  -2.83169500
O    2.13810100  -0.57136400  -2.21310300
C    3.28440800  -0.97008100  -2.44972700
O    4.34597100  -0.64681100  -1.73136500
H    4.11674600  -0.08538000  -0.96964900
I    0.04964100  -1.59170900  0.55255300
I    -3.21707100  -2.33932700  -1.10590300
C    3.58719000  -1.90075400  -3.58004200
H    3.80807700  -2.88924000  -3.16391200
H    2.72719200  -1.96735300  -4.24388900
H    4.47335500  -1.56145900  -4.12040400
H    -2.97174100  -0.09739000  -3.55014500
H    -0.06336300  0.11994300  -4.00004900
45
7-S-I3, E = –1321.037601
N    -0.86555400  0.78521000  -1.28804700
C    -0.87072000  2.17790600  -1.26988000
C    -0.25778100  -0.01064700  -2.21446900
C    -0.60186900  -1.45503600  -1.86210200
C    0.33408700  -2.40826800  -1.39188400
C    -0.05939600  -3.71853200  -1.15415700
C    -1.38214600  -4.11406100  -1.40963800
C    -1.93399000  -1.87743600  -2.10989900
C    -2.31862100  -3.20539200  -1.88952600
O    0.43119400  0.28571700  -3.18437200
C    -0.47511500  2.94128300  -2.38856600
C    -0.50987000  4.32968000  -2.34653600
C    -0.92653200  5.01065900  -1.19657800
C    -1.29961500  2.87133800  -0.10533300
C    -1.31196900  4.27944000  -0.08483300
C    -1.73788400  2.16409400  1.08297900
O    -2.02105900  2.88875100  2.17201200
N    -1.91547500  0.88158900  1.22277200
C    -2.27357900  1.95464600  3.26972800
C    -2.47379400  0.60819600  2.56250600
Ni   -1.53018400  -0.42455900  -0.04462900
H    0.64980800  -4.44277900  -0.77120800
H    -1.66590000  -5.14565500  -1.22763700
H    -2.64074100  -1.16219400  -2.51976200
H    -3.33785000  -3.51448900  -2.09204300
H    -0.13615300  2.42874600  -3.27634400
H    -0.20256400  4.88830000  -3.22566000
H    -0.94460300  6.09477600  -1.17139800
H    -1.63544900  4.78430100  0.81751600
H    -1.38935600  1.96103400  3.91170400
H    -1.92758400  -0.20343100  3.04051000
O    -1.96682100  -1.91360300  1.09647600
C    -2.95611500  -2.62838000  1.31666700
O    -4.14822100  -2.42429400  0.79154400
H    -4.15810600  -1.65243600  0.19844200
I    1.06888700  -0.73152100  3.55546600
I    2.35766200  -1.85559700  -0.99138700
C    -2.87498000  -3.82241900  2.20822900
H    -3.72719000  -3.83826900  2.89082100
H    -2.92621000  -4.72207100  1.58611200
H    -1.93436300  -3.80833400  2.75563100
H    -3.14581800  2.31025200  3.81614400
H    -3.52751500  0.33072600  2.46252600
I    2.02263200  1.66247700  1.79539600
I    3.11265100  3.99908200  0.05385300
45
7-T-I3, E = –1321.033160
N    0.19671600  1.60912100  0.47956500
C    -0.82796400  2.54991800  0.28291600
C    0.71602000  1.32952200  1.70956700
C    1.91614000  0.39540600  1.65005700
C    1.91155900  -0.93649800  1.20386000
C    3.07784900  -1.71073100  1.18527400
C    4.27947100  -1.14503400  1.60926100
C    3.14147400  0.93056600  2.09122200
C    4.31090600  0.17877400  2.06234400
O    0.38075900  1.76775000  2.81292600
C    -1.04834500  3.60111100  1.20127500
C    -2.03771500  4.55509800  0.99867100
C    -2.86696600  4.50176200  -0.12495300
C    -1.66007000  2.51860900  -0.87851400
C    -2.67104200  3.48749400  -1.04761200
C    -1.51946800  1.54139500  -1.95542300
O    -2.49912400  1.49061300  -2.87013700
N    -0.52867300  0.73256200  -2.16868200
C    -2.17809800  0.42568700  -3.81769500
C    -0.76724000  -0.03370700  -3.40135900
Ni   0.98037500  0.51198700  -0.94825100
H    3.05109500  -2.73689100  0.83839800
H    5.18608800  -1.74048100  1.58568900
H    3.15258600  1.95348700  2.45324500
H    5.24519200  0.61955300  2.39377600
H    -0.42894900  3.65401000  2.08329700
H    -2.16134200  5.34830400  1.73041700
H    -3.64654400  5.24004000  -0.27948800
H    -3.29449600  3.43354700  -1.93159200
H    -2.23012900  0.84874700  -4.82113200
H    -0.72228500  -1.10390800  -3.18944300
O    2.04855900  -0.60896300  -2.24578800
C    3.21444800  -0.95223800  -2.47622100
O    4.24295100  -0.62730100  -1.71345500
H    3.96401500  -0.11223200  -0.93626600
I    0.09183200  -1.87053800  0.49381500
I    -2.98797700  -3.09439500  -1.98616800
C    3.57909500  -1.80645500  -3.64705500
H    3.86070000  -2.79832500  -3.27860800
H    2.72887700  -1.89192300  -4.32105300
H    4.44524500  -1.38507600  -4.16196100
H    -2.92950200  -0.35612200  -3.69377000
H    0.00289100  0.20894400  -4.13787800
I    -4.04838500  -0.82960900  -0.07522500
I    -5.04605800  1.34174100  1.89486800
43
8-S, E = –1298.236989
N    0.60540600  -1.11408600  -0.22035400
C    1.41522200  -2.21197500  0.12323700
C    -0.50826300  -1.31790700  -0.98016900
C    -1.19985600  -0.05539300  -1.44305400
C    -2.55733300  0.21620500  -1.23790300
C    -3.13489100  1.40192800  -1.69662500
C    -2.36332200  2.32571200  -2.40491500
C    -0.44836100  0.87883600  -2.17976600
C    -1.01752300  2.05862700  -2.66046600
O    -0.92545300  -2.41960100  -1.35590400
C    0.88704100  -3.38078300  0.69369200
C    1.71866600  -4.45098700  1.01394500
C    3.09646200  -4.39094300  0.76820400
C    2.81121300  -2.15555600  -0.11752900
C    3.63843900  -3.24505200  0.19868400
C    3.37816900  -0.96007200  -0.72564500
O    4.55622100  -1.05607200  -1.35342200
N    2.83580700  0.21733200  -0.71389500
C    4.93192700  0.29260900  -1.78478800
C    3.68310100  1.14688800  -1.47792400
Ni   1.23200300  0.59666800  0.28877300
H    -4.18053900  1.61135300  -1.50286500
H    -2.82087800  3.24385900  -2.75938700
H    0.59592300  0.65972100  -2.37953200
H    -0.41297300  2.75989600  -3.22645500
H    -0.17919100  -3.43628000  0.87099100
H    1.28882400  -5.34109000  1.46394900
H    3.73713900  -5.22866200  1.02276200
H    4.70202400  -3.17436700  -0.00145600
H    5.80931500  0.58843800  -1.20594000
H    3.90962400  2.02616200  -0.87462000
O    1.97230900  2.36784100  0.68062600
C    1.52482700  3.48972200  0.39932300
O    0.36496300  3.69407400  -0.19534400
H    -0.11260900  2.85325900  -0.34402400
I    -3.84613400  -1.11175600  -0.13143200
I    -0.64800200  0.96775200  2.07617300
C    2.27011500  4.74317900  0.72613500
H    2.32139600  5.38361500  -0.15763000
H    1.71955100  5.28714200  1.50011800
H    3.26876000  4.49956100  1.08398600
H    5.18333600  0.24125000  -2.84389600
H    3.15444700  1.46990100  -2.37999200
35
8-S-I2, E = –1069.112647
N    0.77018600  1.28123100  -0.29203900
C    2.12293800  1.30101600  0.01483000
C    0.02710500  2.34878200  -0.68194200
C    -1.42327800  1.90304400  -0.77375700
C    -2.21164000  2.00593400  -1.94477000
C    -3.58326900  1.82450500  -1.89149700
C    -4.20434300  1.54844400  -0.66209500
C    -2.07267700  1.59973500  0.44930900
C    -3.45800400  1.42441000  0.50240500
O    0.36141400  3.50767300  -0.91878300
C    2.84293900  2.50432800  0.19338300
C    4.19030300  2.48135500  0.52823900
C    4.87481600  1.27098500  0.69923800
C    2.81850200  0.07518600  0.18886900
C    4.18691000  0.08084500  0.53040800
C    2.15861500  -1.20782500  0.02169400
O    2.93254400  -2.29287400  0.17148200
N    0.90759200  -1.45366500  -0.25795500
C    2.08033300  -3.47153100  0.10744100
C    0.73332800  -2.92022100  -0.38079000
Ni   -0.42907700  -0.15354100  -0.53652700
H    -4.18320800  1.88540000  -2.79198300
H    -5.28207200  1.42288000  -0.63605900
H    -1.48146900  1.57101600  1.35946200
H    -3.93925400  1.20027000  1.44772700
H    2.32801300  3.44320900  0.05634100
H    4.71466000  3.42353700  0.65920200
H    5.92718800  1.26203900  0.96191300
H    4.69579300  -0.86628100  0.66085400
H    2.54337700  -4.18262200  -0.57650100
H    -0.10572700  -3.24967000  0.22965600
H    0.51751800  -3.16871700  -1.42184900
H    2.03143100  -3.89816900  1.11221400
I    -1.29999900  2.35507900  -3.85057300
I    -2.36444000  -1.72854200  -1.26979500
43
8-T, E = –1298.254267
N    0.60816400  -1.05118300  -0.94531900
C    1.75211700  -1.83479800  -0.77038900
C    -0.52201400  -1.51323100  -1.54896800
C    -1.60216400  -0.44290200  -1.59424400
C    -2.68189300  -0.39945900  -0.69844600
C    -3.65070500  0.60022100  -0.78244400
C    -3.56057200  1.56509700  -1.79044800
C    -1.53886000  0.53364700  -2.60544400
C    -2.50853100  1.53082200  -2.70581500
O    -0.73001400  -2.61005300  -2.07500100
C    1.68240800  -3.23963400  -0.64474700
C    2.82186200  -4.00801000  -0.44234200
C    4.08492300  -3.41053800  -0.36339800
C    3.04295200  -1.22792600  -0.67751900
C    4.18408300  -2.03300200  -0.48235800
C    3.25961700  0.21519200  -0.77601200
O    4.53543800  0.63655100  -0.86773500
N    2.36899300  1.15695600  -0.75459300
C    4.51429600  2.08938500  -1.00933300
C    3.04225800  2.46278600  -0.74888800
Ni   0.46370100  0.82585700  -0.36635900
H    -4.47009500  0.63243700  -0.07357500
H    -4.31825400  2.33986200  -1.85303300
H    -0.70623200  0.50720500  -3.30245900
H    -2.43577100  2.27961100  -3.48758700
H    0.71488100  -3.71508600  -0.71248500
H    2.72242500  -5.08495000  -0.34037600
H    4.97481400  -4.01112900  -0.20711700
H    5.15318800  -1.55315300  -0.41707800
H    4.84382100  2.32503500  -2.02404100
H    2.88700900  2.93801800  0.22494800
O    -0.13788800  2.75870500  -0.66336200
C    -1.07580300  3.43277900  -0.21475000
O    -1.68469800  3.16503400  0.92396900
H    -1.23734500  2.41284900  1.37860700
I    -2.87109300  -1.87443200  0.85507800
I    0.53781900  0.78314200  2.35785600
C    -1.60616600  4.64073400  -0.92066200
H    -2.69568900  4.58360800  -0.97615800
H    -1.34866900  5.53350100  -0.34222700
H    -1.17507800  4.70674200  -1.91794700
H    5.21515700  2.50522700  -0.28525000
H    2.61942900  3.11190600  -1.51773900
34
AO-I, E = –888.925145
N    -0.25059900  1.50699900  -0.52804300
C    -1.58030700  1.89116700  -0.31163400
C    0.89134000  2.25433700  -0.42141000
H    -0.15657100  0.52406600  -0.82314100
C    2.12540900  1.49158400  -0.84220300
C    2.12724000  0.87341100  -2.10514000
C    3.25733500  0.21863500  -2.58963700
C    4.40915500  0.16102600  -1.80588300
C    3.29339200  1.41814000  -0.07043600
C    4.42647300  0.75327100  -0.54084000
H    1.22906200  0.92397100  -2.71276100
H    3.23609800  -0.24218800  -3.57185300
H    5.29746900  -0.34747600  -2.16752600
H    5.31826100  0.69009300  0.07203000
O    0.94817600  3.42682300  -0.05801800
C    -1.93717000  3.16471500  0.16353700
C    -3.27603500  3.49233200  0.36375300
C    -4.28972500  2.56806800  0.09954700
C    -2.60910500  0.94321900  -0.58389000
C    -3.94918300  1.30469800  -0.37054600
H    -1.15527500  3.88016700  0.36999800
H    -3.52548600  4.48299700  0.73247900
H    -5.33107500  2.82821200  0.25823000
H    -4.72206900  0.57506200  -0.58131200
C    -2.31188600  -0.40657300  -1.08658500
O    -3.38143100  -1.20409300  -1.34475900
N    -1.14204100  -0.89639300  -1.30230900
C    -2.85187500  -2.47371900  -1.82186200
C    -1.31642200  -2.26682700  -1.80052100
H    -3.25560300  -2.65183200  -2.82098800
H    -0.80831900  -2.97397500  -1.13702100
H    -0.86698500  -2.36330500  -2.79414500
H    -3.19685300  -3.25781800  -1.14412500
I    3.41273800  2.22422900  1.92969800
2
NaI, E = –173.822087
I    0.79953000  -0.31202400  0.00000000
Na   -2.34841900  -0.31202400  0.00000000
43
TS3-S, E = –1298.173538
N    0.71814000  1.26145200  -0.33533800
C    2.05620400  1.31436800  0.00117000
C    0.02723700  2.43062800  -0.70348900
C    -1.41605600  2.27858800  -0.44981500
C    -1.82502600  1.01319800  -0.03563700
C    -3.14154200  0.80630600  0.37038600
C    -4.04537100  1.87511100  0.30614400
C    -2.31819600  3.34606300  -0.53001000
C    -3.64312800  3.13647400  -0.15542300
O    0.55257200  3.43775700  -1.17237300
C    2.66319600  2.51509800  0.46109400
C    4.01272200  2.57449200  0.76689200
C    4.83324300  1.44491400  0.63630600
C    2.89387300  0.15922700  -0.07661800
C    4.26614700  0.24867400  0.22314400
C    2.37161600  -1.14706200  -0.42865500
O    3.25223400  -2.06297100  -0.84526200
N    1.13252600  -1.55403300  -0.31657100
C    2.55894000  -3.34994800  -0.86412700
C    1.08483700  -2.93969500  -0.85033400
Ni   -0.44107600  -0.28728100  -0.14731400
H    -3.46497300  -0.16442000  0.72453900
H    -5.07461000  1.72028800  0.61933300
H    -1.96366300  4.31636900  -0.86543800
H    -4.36056600  3.95003800  -0.20389900
H    2.05581500  3.40241000  0.56282800
H    4.43292200  3.51200400  1.11835300
H    5.89035200  1.49680900  0.87272200
H    4.87344800  -0.64520400  0.14527600
H    2.87028800  -3.88450300  -1.76013100
H    0.46254900  -3.57303800  -0.21886600
O    -1.22422100  -1.13594300  1.58632300
C    -0.61239900  -1.70239800  2.50158600
O    0.67645700  -1.98308400  2.44505500
H    1.00777500  -1.73000500  1.54901400
C    -1.28478100  -2.13737500  3.76666200
H    -0.75967300  -1.70529300  4.62300200
H    -2.32705000  -1.82378000  3.76246600
H    -1.21808600  -3.22600900  3.85159900
H    0.65502500  -2.91432200  -1.85419900
H    2.86463200  -3.89865200  0.03108200
I    -0.52506300  -0.21331800  -3.33759000
I    -2.32908400  -2.19460200  -1.46367900
35
TS3-S-I2, E = –1069.054939
N    0.62098600  1.06403000  -0.39727600
C    1.87647800  1.13454700  0.13778700
C    -0.03790500  2.24316200  -0.84155600
C    -1.47522600  2.13260900  -0.57243300
C    -1.91833600  0.86339100  -0.16245500
C    -3.24159800  0.75368100  0.28720200
C    -4.07632200  1.87587400  0.29069900
C    -2.31171200  3.25434700  -0.60601300
C    -3.62766400  3.12040500  -0.17729900
O    0.54320700  3.19538100  -1.34392500
C    2.39977400  2.35161600  0.67003400
C    3.65120000  2.39318300  1.25588700
C    4.44859900  1.24058000  1.32540200
C    2.69913100  -0.03424000  0.22646800
C    3.97005400  0.04051100  0.80331600
C    2.26681400  -1.29744200  -0.35546000
O    3.23575700  -2.18031600  -0.63428200
N    1.05382400  -1.64608400  -0.64428400
C    2.59320300  -3.38194300  -1.15548800
C    1.11572800  -2.97444300  -1.29455600
Ni   -0.52337100  -0.45018900  -0.39841400
H    -3.63600600  -0.19128900  0.63943100
H    -5.09358100  1.77788100  0.66014700
H    -1.91258100  4.20568600  -0.94456600
H    -4.29887200  3.97345700  -0.18623500
H    1.79548600  3.24646000  0.63140000
H    4.01234200  3.32814000  1.67166300
H    5.43073000  1.27873500  1.78361700
H    4.58151700  -0.85287800  0.84133400
H    3.07582500  -3.63245800  -2.10037200
H    0.44549300  -3.67282000  -0.79564800
H    0.78922500  -2.86903800  -2.33300300
H    2.75406700  -4.18321500  -0.43113600
I    -1.15734300  -0.59380200  -3.67893500
I    -2.22587700  -2.33927300  -0.83229900
43
TS3-T, E = –1297.891041
N    0.65657200  1.18732500  -0.26092600
C    2.00394600  1.18185800  0.04905100
C    0.02276100  2.37228700  -0.66802400
C    -1.43462600  2.28354800  -0.43674200
C    -1.93813900  1.05331800  -0.04468100
C    -3.23933600  0.91669600  0.41153000
C    -4.05955300  2.04941800  0.41556400
C    -2.26557300  3.40899600  -0.45695400
C    -3.58385600  3.28521000  -0.03658700
O    0.59010600  3.35218800  -1.12304600
C    2.65013100  2.34575900  0.53514700
C    3.99573700  2.34701900  0.84992100
C    4.77240500  1.19339600  0.69160900
C    2.79697600  0.00461300  -0.07474900
C    4.16874400  0.03656400  0.23375800
C    2.24176500  -1.26353300  -0.50536400
O    3.10008900  -2.17251400  -0.96483900
N    0.99288700  -1.64289700  -0.43578000
C    2.37360900  -3.43899000  -1.08203900
C    0.91325300  -2.99276800  -1.05575400
Ni   -0.56647600  -0.34153200  -0.19359800
H    -3.62002500  -0.03884400  0.74335100
H    -5.08280000  1.95876700  0.76328600
H    -1.84977300  4.36112800  -0.76720700
H    -4.23926200  4.14799900  -0.03899400
H    2.07466000  3.24867000  0.66316100
H    4.44732400  3.25602200  1.23004100
H    5.82688900  1.19913600  0.93631900
H    4.74587300  -0.87096500  0.12188300
H    2.68300800  -3.91334200  -2.00905700
H    0.26773900  -3.64389400  -0.47007900
O    -1.09276600  -0.90335800  1.73527400
C    -0.52488000  -1.60061900  2.57751400
O    0.62108100  -2.21308300  2.35159600
H    0.89515100  -2.03053000  1.42472800
C    -1.07880600  -1.82267100  3.94649200
H    -0.35770700  -1.46575700  4.68512300
H    -2.02368500  -1.29777300  4.05758900
H    -1.21590600  -2.89364100  4.10931200
H    0.49350700  -2.89267400  -2.05611100
H    2.65705800  -4.05304600  -0.22584800
I    0.71170900  0.02386800  -3.66744900
I    -2.29162400  -1.75402300  -1.64821100
43
9-S, E = –1298.202960
N    0.41593400  0.95106700  -0.33895100
C    1.59877900  0.83245400  0.38375400
C    -0.20876100  2.18407200  -0.47077400
C    -1.67600400  2.06498500  -0.57032200
C    -2.24049300  0.79333400  -0.61170700
C    -3.61607000  0.61453700  -0.67423900
C    -4.43359800  1.75333000  -0.64676100
C    -2.50106300  3.19588800  -0.55151800
C    -3.88365000  3.03837300  -0.58674600
O    0.38704100  3.26159900  -0.50384500
C    2.00835600  1.80966400  1.32326300
C    3.24067600  1.72761000  1.95612800
C    4.11650400  0.66460600  1.69905000
C    2.46326700  -0.28074700  0.19494300
C    3.71694500  -0.33865900  0.82753200
C    2.02953700  -1.45577800  -0.54047400
O    2.95951700  -2.18393900  -1.14973800
N    0.80802700  -1.92318700  -0.55242400
C    2.32181300  -3.41773500  -1.61539700
C    0.82528900  -3.17807100  -1.34798900
Ni   -0.83674700  -0.56839600  -0.45157900
H    -4.05907500  -0.36831500  -0.75316800
H    -5.51152200  1.62441200  -0.68606400
H    -2.03291000  4.17427100  -0.50169000
H    -4.53321700  3.90783600  -0.57500400
H    1.36532000  2.65640400  1.51619600
H    3.52222000  2.50254800  2.66255800
H    5.08076800  0.60959100  2.19226500
H    4.34933500  -1.20124300  0.65079200
H    2.57257600  -3.53734500  -2.66902000
H    0.36529100  -3.98320500  -0.77588700
O    -0.98132000  -0.37846800  1.56022200
C    -0.43324500  -1.07817000  2.43169200
O    0.32754600  -2.11160700  2.16575300
H    0.44432900  -2.19736600  1.17908300
C    -0.59100100  -0.76656500  3.88634600
H    -0.77816600  -1.68654200  4.44445300
H    0.34851300  -0.33609000  4.24835300
H    -1.39933300  -0.05203400  4.03187200
H    0.25005900  -3.03436700  -2.26342200
H    2.74400500  -4.23854500  -1.03257900
I    -0.96324900  -0.42480700  -3.06465900
I    -2.48469600  -2.72769800  -0.27667500
43
9-T, E = –1297.896646
N    0.71268400  1.31704200  0.47834100
C    1.98711300  1.30674000  1.01024500
C    0.07681600  2.54845700  0.13860300
C    -1.37668800  2.44867700  0.34446400
C    -1.90591000  1.22516600  0.75906000
C    -3.22177400  1.14627300  1.20180200
C    -4.02005000  2.29775900  1.15469200
C    -2.18505600  3.59342200  0.28090100
C    -3.51505200  3.51251800  0.67613000
O    0.67629200  3.54957600  -0.21796400
C    2.56427500  2.45540500  1.61116600
C    3.84083400  2.41357300  2.15331500
C    4.60534500  1.24267400  2.10191200
C    2.76482300  0.10908000  0.99618200
C    4.06490500  0.10160200  1.51514100
C    2.26648200  -1.11908800  0.39045800
O    3.17339100  -1.91819200  -0.16483400
N    1.02661200  -1.52709500  0.35630600
C    2.48228700  -3.13730100  -0.59046200
C    0.99853100  -2.76226700  -0.47226300
Ni   -0.52896200  -0.19755100  0.65637500
H    -3.64273000  0.21835000  1.56415400
H    -5.05130500  2.23489000  1.49063000
H    -1.73679500  4.52755300  -0.04427100
H    -4.15217700  4.39023700  0.63780700
H    1.99617000  3.37287400  1.65443000
H    4.24510600  3.30597500  2.62006900
H    5.60680100  1.21819400  2.51696500
H    4.64222900  -0.81407100  1.46432700
H    2.80770600  -3.36081900  -1.60538300
H    0.40312500  -3.53629400  0.00994400
O    -0.46626100  -0.22957200  2.75879900
C    -0.13428400  -1.16157300  3.50361200
O    0.44778800  -2.26215800  3.06454600
H    0.61953000  -2.16005600  2.09828300
C    -0.35898800  -1.13282100  4.98287100
H    0.60203300  -1.22571900  5.49656800
H    -0.85274100  -0.20567400  5.26803200
H    -0.97170700  -1.99229800  5.26972000
H    0.54231400  -2.51947000  -1.43461000
H    2.78513400  -3.93615100  0.09019700
I    0.76159800  0.52725300  -2.60264000
I    -2.35233900  -2.06508600  0.19401600
3
I3-, E = –34.377465
I    1.06163600  -0.57004000  3.49279400
I    2.13006700  1.78513900  1.73274100
I    3.19709000  4.14021800  -0.02850900
42
9-S', E = –1286.612146
N    1.47459000  0.83331100  1.22842100
C    1.22566100  2.18568800  1.14199000
C    1.51132100  0.16804500  2.49008900
C    1.20276200  -1.26635200  2.36126100
C    0.98360900  -1.74326100  1.07169300
C    0.64280600  -3.07193000  0.84630400
C    0.57781000  -3.93781500  1.94896400
C    1.15304200  -2.13197300  3.45724400
C    0.83396300  -3.47423500  3.24331000
O    1.84959600  0.72699000  3.52017300
C    0.59047100  2.89533400  2.19612300
C    0.42023100  4.26636100  2.12720700
C    0.84771400  4.98602300  1.00066500
C    1.60209600  2.92251200  -0.02696900
C    1.42449900  4.31116600  -0.06933400
C    2.14072900  2.25709800  -1.19769200
O    2.69539700  3.01286400  -2.14781600
N    2.09607500  0.98026100  -1.42985100
C    3.01054700  2.13696900  -3.27771300
C    2.74958800  0.72173100  -2.72782400
Ni   1.40743600  -0.38053300  -0.20660200
H    0.41625400  -3.43572700  -0.14890800
H    0.31250500  -4.97844900  1.78898200
H    1.36337400  -1.74528600  4.44941100
H    0.77438900  -4.15739700  4.08403800
H    0.24887200  2.35666400  3.06780800
H    -0.06312900  4.78335200  2.94940200
H    0.70691200  6.06007100  0.95088800
H    1.72437400  4.85011800  -0.95970000
H    2.34514300  2.41154100  -4.09829400
H    2.09091300  0.12966900  -3.36335000
O    1.71028400  -1.71280700  -1.61883500
C    2.59174500  -2.58327600  -1.73057100
O    3.45033600  -2.88887400  -0.78080900
H    3.26853500  -2.39677700  0.04121300
I    -1.15787800  -0.12108300  -0.46193700
C    2.74470900  -3.38572500  -2.97946000
H    3.78542100  -3.34745100  -3.31098200
H    2.50412400  -4.42996500  -2.75720900
H    2.07943900  -3.00424800  -3.75131600
H    4.04752000  2.31982200  -3.55705100
H    3.67064500  0.15621900  -2.56105900
42
9-T', E = –1286.620558
N    0.11397700  -1.65592900  -0.45547400
C    -0.92066400  -2.41165700  -0.02811300
C    0.82932700  -1.96828500  -1.66598800
C    2.18888700  -1.41552500  -1.61842200
C    2.46675900  -0.45815700  -0.63801400
C    3.71264100  0.15910000  -0.57923300
C    4.70479400  -0.25384800  -1.47710500
C    3.17646300  -1.80647900  -2.53208300
C    4.44025800  -1.22976600  -2.44860100
O    0.33889700  -2.56748400  -2.60618200
C    -1.16489500  -3.72721000  -0.56047500
C    -2.25331000  -4.47502200  -0.16080400
C    -3.15259300  -3.96475200  0.78527500
C    -1.82407300  -1.93515200  1.00229400
C    -2.92395400  -2.70470500  1.35876600
C    -1.63880800  -0.66171900  1.70083000
O    -2.64810900  -0.24300200  2.46951400
N    -0.58246200  0.07870000  1.68658700
C    -2.24768900  1.03389200  3.06665300
C    -0.79554000  1.22829900  2.58430300
Ni   0.98292500  -0.15675000  0.53122600
H    3.91541000  0.95512500  0.12619500
H    5.68769600  0.20489600  -1.42683400
H    2.93573900  -2.55065000  -3.28466000
H    5.21903100  -1.52386100  -3.14432200
H    -0.47228200  -4.13611800  -1.27944900
H    -2.40373400  -5.46432500  -0.57837500
H    -4.01422000  -4.54570300  1.09476500
H    -3.60971200  -2.32593400  2.10610700
H    -2.34404900  0.93370000  4.14768300
H    -0.06538700  1.18959300  3.39453800
O    2.08145900  0.86564300  1.87945300
C    2.94578500  0.48105500  2.68238300
O    3.51643100  -0.70830900  2.63346200
H    3.21506500  -1.21686600  1.85883000
I    0.36744800  1.90617900  -1.07043900
C    3.45038700  1.35190200  3.78596800
H    3.42105900  0.80116800  4.72934400
H    4.49520300  1.60656200  3.58225900
H    2.85120500  2.25811400  3.84827900
H    -2.93669400  1.79418200  2.69640900
H    -0.64559000  2.15535000  2.02827200
43
TS4-S, E = –1298.197024
N    0.42684100  0.93612900  -0.29516500
C    1.61354800  0.80847100  0.42980700
C    -0.21358600  2.15284500  -0.38040700
C    -1.67623000  1.99426900  -0.57329200
C    -2.19155500  0.76926200  -1.03169400
C    -3.57908800  0.56921800  -1.12950500
C    -4.43770600  1.57017900  -0.68372700
C    -2.55176800  2.99474500  -0.14477200
C    -3.92842400  2.78421900  -0.19999300
O    0.31449100  3.26280800  -0.27865900
C    2.03060600  1.76726100  1.38405800
C    3.24420800  1.64310500  2.04662900
C    4.10108200  0.56298900  1.79704400
C    2.46030400  -0.31692800  0.24116000
C    3.69952900  -0.41374200  0.89876700
C    2.02820900  -1.44891400  -0.55592900
O    2.96758800  -2.19094100  -1.14466600
N    0.79609400  -1.85884900  -0.67652700
C    2.30525300  -3.37201400  -1.69956900
C    0.80972400  -3.03689100  -1.57846400
Ni   -0.78849300  -0.57724000  -0.52064700
H    -3.97303200  -0.34542200  -1.55119200
H    -5.51036800  1.41217000  -0.73638700
H    -2.13100300  3.91727700  0.24166600
H    -4.60895200  3.56551700  0.12304500
H    1.40571200  2.62687600  1.57500700
H    3.52672200  2.40190400  2.77029500
H    5.05149200  0.47805300  2.31262400
H    4.31737700  -1.28562800  0.71609800
H    2.65584100  -3.49685400  -2.72350600
H    0.22888800  -3.84758300  -1.14247000
O    -1.02906600  -0.33213500  1.67783400
C    -0.43749100  -1.01576300  2.51552200
O    0.29715400  -2.07714700  2.20596200
H    0.31330000  -2.19533500  1.22851100
C    -0.45919300  -0.71231500  3.98377900
H    -0.66349500  -1.62232700  4.55270100
H    0.53055400  -0.34780000  4.27741300
H    -1.20682300  0.05043100  4.19544900
H    0.35522300  -2.76059300  -2.53295800
H    2.60665300  -4.22848000  -1.09207700
I    -1.11826800  -0.05074900  -3.15290700
I    -2.47260200  -2.68631600  -0.36123400
43
TS4-T, E = –1297.895751
N    0.36825400  1.05930800  -0.27475100
C    1.53227800  0.97247700  0.43706400
C    -0.29476100  2.27018900  -0.45341200
C    -1.76121400  2.06070400  -0.56050200
C    -2.29851100  0.82827000  -0.98502900
C    -3.68711400  0.62762200  -1.05023000
C    -4.52889600  1.62469100  -0.57197500
C    -2.63072400  3.06693700  -0.11560000
C    -4.00391800  2.84851500  -0.11701400
O    0.22105400  3.38625900  -0.48655500
C    1.99757200  2.02463600  1.28108700
C    3.14005200  1.88389900  2.04944900
C    3.89202200  0.70233100  2.00359300
C    2.30333800  -0.24191300  0.41781000
C    3.47295800  -0.34142600  1.18050300
C    1.94080000  -1.40379700  -0.39692500
O    2.95290400  -2.21732500  -0.74525100
N    0.76156600  -1.75444200  -0.79379900
C    2.35921000  -3.38563100  -1.39203800
C    0.90588400  -2.95458000  -1.64364300
Ni   -0.88714100  -0.59776800  -0.62947000
H    -4.08532300  -0.30250600  -1.43394900
H    -5.60196900  1.45992200  -0.56696000
H    -2.20500700  4.00363400  0.22904800
H    -4.67649000  3.63061100  0.22024800
H    1.43121000  2.94290800  1.32546500
H    3.44890400  2.69950600  2.69544400
H    4.78861000  0.59359400  2.60387000
H    4.04668100  -1.25920100  1.13605200
H    2.93108400  -3.59160500  -2.29625700
H    0.17671400  -3.70957500  -1.35244800
O    -0.92219000  -0.51110100  1.54109700
C    -0.34572400  -1.28340200  2.31271400
O    -0.19685200  -2.57640700  2.06691300
H    -0.68430100  -2.79953000  1.23947800
C    0.29188300  -0.82594700  3.59000900
H    -0.12700300  0.13474200  3.88670600
H    0.16641400  -1.57004200  4.37806800
H    1.36490900  -0.70044600  3.40538800
H    0.71322600  -2.67498600  -2.68362000
H    2.44326100  -4.22416200  -0.69595400
I    -1.26173900  0.01428300  -3.23774000
I    -2.63569600  -2.89282000  -0.49521000
6
Na2CO3, E = –588.580374
Na   2.24572000  -0.75258500  -0.00033300
O    1.12886400  1.19650600  -0.00004900
C    -0.00000800  0.57268800  0.00024800
O    -0.00003200  -0.75298500  0.00084300
O    -1.12882300  1.19657000  -0.00007700
Na   -2.24572300  -0.75258400  -0.00032300
6
NaHCO3, E = –426.812773
Na   2.00916200  -0.03464200  0.00001000
O    -0.06620300  -1.11642300  -0.00000500
C    -0.58843400  0.03334300  -0.00000300
O    0.00161900  1.14256500  0.00000300
O    -1.97023200  0.09926800  -0.00000800
H    -2.27813800  -0.81930000  -0.00001300
8
NaOAc, E = –390.885920
C    0.55453000  -0.00356100  -0.01957400
O    -0.04050300  -1.12369600  -0.02064400
O    -0.02747200  1.12364200  -0.02078700
Na   -2.06349000  0.00300900  0.01895400
C    2.08625500  -0.00558900  0.01836500
H    2.48621000  0.75101600  -0.66265800
H    2.41982400  0.25836400  1.02864100
H    2.49145000  -0.98714500  -0.23577700
47
3-clus-S, E = –1864.073623
N    1.13352100  1.21570000  -0.10327400
C    2.46656800  1.10175400  0.28085500
C    0.50687800  2.41838200  -0.25167000
C    -0.84544100  2.32888700  -0.91560700
C    -1.09134400  1.44944600  -1.98009600
C    -2.36159400  1.37827100  -2.55956200
C    -3.39780400  2.18052300  -2.07570400
C    -1.87781300  3.16266400  -0.46676200
C    -3.15058000  3.07980800  -1.03088700
O    0.94020000  3.54099800  0.06454200
C    3.15882200  2.06585700  1.05092600
C    4.49594800  1.89318200  1.39368000
C    5.21080700  0.76169600  0.98319000
C    3.20450100  -0.05502500  -0.12361300
C    4.55914000  -0.20136700  0.22484000
C    2.58517900  -1.10324600  -0.92808300
O    3.40366200  -1.92452300  -1.62015300
N    1.31975800  -1.34685900  -1.04493300
C    2.56765100  -2.98260500  -2.18211300
C    1.13385100  -2.45592100  -1.99195900
Ni   -0.03848400  -0.38684800  -0.01470000
H    -0.28320000  0.83363300  -2.36402700
H    -2.53888000  0.69802400  -3.38732800
H    -4.38735200  2.11946100  -2.51947100
H    -1.67236200  3.85887500  0.34013400
H    -3.94954700  3.71714900  -0.66234000
H    2.62344700  2.95008800  1.36211300
H    4.98690600  2.65318400  1.99589100
H    6.25366600  0.63421800  1.25456000
H    5.08800200  -1.08853800  -0.10576400
H    2.86089300  -3.12297300  -3.22242700
H    0.44933500  -3.19281300  -1.57308400
C    -0.98409700  -0.27757800  2.35391500
O    0.00407300  -1.11071200  2.30127500
O    -1.19946000  0.45159400  1.26341100
O    -1.78782200  -0.17299000  3.32797100
Na   -3.44033500  0.35623400  1.64338700
Na   -1.35555600  -2.93231900  2.19944800
O    -3.06936500  -1.91784200  0.87264200
C    -2.61405400  -1.89459000  -0.30386500
O    -1.37704900  -1.77949000  -0.60287500
C    -3.58253700  -1.97996500  -1.47262500
H    -4.50800700  -2.48157400  -1.18432800
H    -3.82004700  -0.95584500  -1.78290200
H    -3.12106300  -2.48505400  -2.32378600
H    0.69406900  -2.07206200  -2.91890300
H    2.76513900  -3.89630900  -1.61411800
47
3-clus-T, E = –1864.088982
N    1.16810800  1.29964800  -0.06069000
C    2.48992200  1.09560000  0.31467900
C    0.59409700  2.53005000  -0.12173800
C    -0.77587000  2.50074200  -0.75790900
C    -1.06659100  1.64930300  -1.83578900
C    -2.35268900  1.61369800  -2.38446400
C    -3.35730700  2.43009800  -1.86243500
C    -1.78047500  3.34445900  -0.26634600
C    -3.06557500  3.30148700  -0.80476800
O    1.05843700  3.62539800  0.24882500
C    3.22621600  1.98442800  1.13525100
C    4.54568200  1.72543700  1.48860400
C    5.20119600  0.57364600  1.03794400
C    3.16924700  -0.08202700  -0.13895400
C    4.50861900  -0.31515800  0.22714600
C    2.52592700  -1.07099600  -1.00623500
O    3.34558000  -1.92089400  -1.67416700
N    1.26097300  -1.24651200  -1.20239800
C    2.49581600  -2.92701600  -2.30004800
C    1.07841000  -2.33922400  -2.16649700
Ni   -0.13940000  -0.29852300  -0.06439000
H    -0.27663400  1.03770400  -2.26531600
H    -2.56485700  0.94894200  -3.21617400
H    -4.35814400  2.40021300  -2.28330200
H    -1.54199200  4.01758400  0.55096200
H    -3.84250400  3.94683300  -0.40451300
H    2.73317000  2.88211700  1.47794000
H    5.06895200  2.43065800  2.12931500
H    6.23079500  0.37389600  1.31686600
H    4.99632600  -1.21357500  -0.13400500
H    2.83295900  -3.05866400  -3.32852700
H    0.34395800  -3.05091700  -1.78657600
C    -0.89943800  -0.51219800  2.25686900
O    0.12037800  -1.19505500  1.77346200
O    -1.35509100  0.41949700  1.45423000
O    -1.45138400  -0.79270800  3.35567800
Na   -3.47224700  -0.20398500  2.15315700
Na   -1.03739100  -3.18808200  1.63894900
O    -3.00318400  -2.11998900  0.77440100
C    -2.75834800  -1.76616900  -0.41526400
O    -1.59240000  -1.53016700  -0.87235300
C    -3.91771000  -1.57149300  -1.38047600
H    -4.82304500  -2.06460800  -1.02272900
H    -4.10587100  -0.49528900  -1.46752500
H    -3.65350100  -1.93605600  -2.37608600
H    0.69654000  -1.93387500  -3.11034400
H    2.62402000  -3.86217900  -1.74662400
47
TS1-clus-S, E = –1864.036568
N    1.17103000  1.37159500  -0.09364800
C    2.46213500  1.03556400  0.29052600
C    0.73660400  2.66876900  -0.15944400
C    -0.74625500  2.75640700  -0.38315900
C    -1.28942800  3.92112700  -0.93870400
C    -2.65458900  3.98838500  -1.21260500
C    -3.47738900  2.88872400  -0.93313800
C    -1.55545000  1.64276800  -0.06857300
C    -2.92786500  1.73534500  -0.37220500
O    1.43417600  3.69522700  -0.09644600
C    3.23258300  1.85730000  1.15062400
C    4.50175700  1.48616400  1.57273100
C    5.07922300  0.28041000  1.15308300
C    3.05848400  -0.19498100  -0.12582500
C    4.35307700  -0.54485100  0.30883100
C    2.37549100  -1.12351800  -1.01786100
O    3.12509600  -2.09293100  -1.59383900
N    1.12074600  -1.13475100  -1.32842500
C    2.20312700  -2.99249400  -2.27769100
C    0.88330200  -2.20329400  -2.31008400
Ni   -0.21867500  0.04453400  -0.50017100
H    -0.62960500  4.75471400  -1.15996200
H    -3.07928700  4.88910300  -1.64726400
H    -4.54114000  2.93876300  -1.15096400
H    -1.41196900  0.90236400  1.04174000
H    -3.57904500  0.89441300  -0.14734600
H    2.80906200  2.79457900  1.48136800
H    5.04701500  2.14347000  2.24491800
H    6.07171600  -0.00710900  1.48423400
H    4.77417200  -1.48577000  -0.02655200
H    2.61867500  -3.21590400  -3.26035300
H    0.01689600  -2.79778000  -2.02075500
C    -0.89953300  -0.76049200  2.29692000
O    0.11926900  -0.90091100  1.52592400
O    -1.63678600  0.34029700  2.19594000
O    -1.28295300  -1.67863000  3.09741700
Na   -3.45496800  -1.20544400  2.25190600
Na   -0.45149100  -3.08362200  1.19695800
O    -2.53602700  -2.26764400  0.34156200
C    -2.56735800  -1.76941000  -0.81672800
O    -1.67674800  -1.00804600  -1.31762700
C    -3.76825600  -2.05025100  -1.70748100
H    -4.49699500  -1.24348300  -1.56456500
H    -3.48072300  -2.05752100  -2.76078200
H    -4.24338200  -2.99410100  -1.43440200
H    0.67601400  -1.75918700  -3.28987400
H    2.13393200  -3.91062900  -1.68640600
47
TS1-clus-T, E = –1864.050367
N    1.26672600  1.34110800  -0.04161900
C    2.55487100  1.00286100  0.33937700
C    0.84161500  2.63631900  -0.13295600
C    -0.64231800  2.75036800  -0.38883800
C    -1.12534400  3.92629800  -0.98082500
C    -2.48054700  4.05277200  -1.28294500
C    -3.35832500  3.00282300  -0.98604000
C    -1.50615600  1.67976700  -0.06099000
C    -2.86833300  1.84209200  -0.38242800
O    1.54691300  3.66152600  -0.08023000
C    3.33277100  1.82190900  1.19816100
C    4.59697900  1.44428800  1.62686500
C    5.16452100  0.23071200  1.21528900
C    3.14373000  -0.23692500  -0.07377500
C    4.43469900  -0.59191600  0.37196600
C    2.47148400  -1.17378800  -0.97250800
O    3.24255500  -2.14706800  -1.52319500
N    1.22367200  -1.19930400  -1.30923200
C    2.34129200  -3.06729900  -2.20380100
C    1.01896200  -2.28570300  -2.27771400
Ni   -0.18737400  -0.03574600  -0.41519400
H    -0.42539700  4.72570400  -1.20575800
H    -2.85324500  4.96125300  -1.74869500
H    -4.41587900  3.09569100  -1.22161000
H    -1.43979100  0.88960500  1.14086500
H    -3.56838700  1.04396600  -0.14186000
H    2.91371300  2.76447900  1.52029100
H    5.14654900  2.10088700  2.29652700
H    6.15317100  -0.06461800  1.55143000
H    4.85207100  -1.53704900  0.04442700
H    2.77718700  -3.31029700  -3.17313300
H    0.14491300  -2.87680500  -2.00245700
C    -1.02266700  -0.82371000  2.21478200
O    -0.07625200  -1.03499900  1.35502300
O    -1.66391100  0.33872400  2.18307000
O    -1.39965000  -1.71364300  3.02820500
Na   -3.65183700  -1.05421200  2.26531000
Na   -0.85641100  -3.19006600  1.02877600
O    -2.87663600  -2.06394400  0.30342100
C    -2.75407200  -1.60153800  -0.86851000
O    -1.68239000  -1.11529600  -1.34895700
C    -3.96486700  -1.59933300  -1.79107100
H    -3.67484700  -1.91024300  -2.79799800
H    -4.75843700  -2.24460400  -1.41098500
H    -4.34258900  -0.57313500  -1.86299900
H    0.83497300  -1.85842000  -3.27018400
H    2.26559400  -3.97346100  -1.59437000
47
5-clus-S, E = –1864.076038
N    0.52487200  1.36654400  -0.53905100
C    1.87215700  1.50811700  -0.18735500
C    -0.25190800  2.49046700  -0.82955200
C    -1.69335200  2.13262600  -0.91145400
C    -2.69140700  3.10815800  -0.98417100
C    -4.03077100  2.71229100  -1.01394800
C    -4.34664100  1.34841500  -0.99863000
C    -1.98227800  0.75833200  -0.89169000
C    -3.33118700  0.37936800  -0.95702300
O    0.16011100  3.64396600  -0.99748300
C    2.34544300  2.67374400  0.46726300
C    3.66917600  2.81030900  0.85774000
C    4.60195000  1.79202400  0.61874000
C    2.82271400  0.46500800  -0.39261900
C    4.16765600  0.63063200  0.00326100
C    2.45450300  -0.81452300  -0.97391900
O    3.45815700  -1.62620000  -1.37558700
N    1.25587500  -1.28351200  -1.13073300
C    2.85518500  -2.91237400  -1.70295800
C    1.36043200  -2.58518100  -1.82028600
Ni   -0.40336700  -0.29516300  -0.89498400
H    -2.40996400  4.15745600  -1.00983000
H    -4.82182700  3.45552700  -1.05715500
H    -5.38814900  1.03667500  -1.03315400
H    -0.16532400  1.18495700  1.38159100
H    -3.60117700  -0.67336700  -0.98687600
H    1.64944500  3.47488500  0.66626800
H    3.97701300  3.72118100  1.36401100
H    5.63795300  1.90155200  0.92179200
H    4.86013400  -0.18428300  -0.17280200
H    3.31338800  -3.27528500  -2.62270600
H    0.72264900  -3.32777800  -1.34274900
C    -0.17476400  0.00918300  2.92177400
O    1.02102700  -0.29525700  2.67624600
O    -0.73195300  1.04492300  2.16700800
O    -0.98112100  -0.52453600  3.71869800
Na   -2.65611900  -0.41444900  1.99274600
Na   0.73782400  -2.36328000  1.82619300
O    -1.47898300  -2.25467900  1.02136500
C    -1.75085800  -2.57677400  -0.17092600
O    -1.40431800  -1.90185800  -1.19687300
C    -2.55951100  -3.83439900  -0.42412300
H    -2.12769000  -4.66850400  0.13538900
H    -3.57636400  -3.67940900  -0.04786800
H    -2.60344900  -4.07730400  -1.48628100
H    1.02725900  -2.47062300  -2.85712700
H    3.07378300  -3.60071800  -0.88053300
47
5-clus-T, E = –1864.058112
N    1.38464700  1.33318400  -0.19457200
C    2.63615400  0.95721900  0.25446400
C    1.00373700  2.64454900  -0.31388600
C    -0.48021600  2.82269900  -0.53676700
C    -0.98152900  4.11545600  -0.74263100
C    -2.34935300  4.30736000  -0.94428800
C    -3.21061200  3.20430700  -0.94502500
C    -1.32353900  1.68894400  -0.52577500
C    -2.69467200  1.91773700  -0.74218500
O    1.75188500  3.64131000  -0.27964600
C    3.44611800  1.80034900  1.06555800
C    4.67178700  1.38973800  1.56570600
C    5.17766300  0.11340700  1.28108000
C    3.16102400  -0.35153100  -0.02095600
C    4.41870800  -0.73655400  0.49402400
C    2.46034400  -1.33910300  -0.83847500
O    3.20542400  -2.38267700  -1.29430000
N    1.21368900  -1.35865100  -1.18435100
C    2.27684700  -3.33584300  -1.88400900
C    0.99793700  -2.50918500  -2.07637400
Ni   -0.18443300  -0.00224900  -0.53827300
H    -0.29277700  4.95558500  -0.74134700
H    -2.74337300  5.30822800  -1.10150600
H    -4.27672100  3.34967100  -1.10711600
H    -1.64665700  0.99815000  1.26799800
H    -3.38165900  1.07192900  -0.74781800
H    3.08072900  2.79201400  1.28849100
H    5.24169600  2.07199500  2.19170600
H    6.13810100  -0.20722900  1.67154100
H    4.78460200  -1.73109700  0.26659800
H    2.71876000  -3.71104300  -2.80731500
H    0.08525700  -3.03753500  -1.80217900
C    -1.20934500  -0.61232800  2.22646200
O    -0.22625700  -0.79469900  1.43332700
O    -1.93131100  0.54334800  2.10270600
O    -1.61286800  -1.42519900  3.08549900
Na   -3.92778800  -0.99073300  2.05960000
Na   -0.85564300  -3.04407700  1.21769500
O    -2.87417200  -2.11395900  0.34870100
C    -2.77580200  -1.73758900  -0.86263100
O    -1.72389400  -1.28034600  -1.39452500
C    -4.02667700  -1.82680300  -1.72972000
H    -4.56521300  -2.75660800  -1.52997600
H    -4.69283600  -0.99715300  -1.46520600
H    -3.78316500  -1.75100000  -2.79071000
H    0.87967300  -2.15075900  -3.10595900
H    2.14517600  -4.16020300  -1.17485900
39
3-NaCO3-S, E = –1473.157171
N    -0.50817600  0.97656600  0.01048800
C    -1.83971100  1.32401200  0.28658100
C    0.38145100  1.92227700  -0.42307600
C    1.70319000  1.40517600  -0.93437300
C    2.85300300  2.16349100  -0.67150500
C    4.10307400  1.73814300  -1.12520100
C    4.21240200  0.56017600  -1.87383000
C    1.81597000  0.24643500  -1.71613800
C    3.06397500  -0.17503800  -2.18052800
O    0.18610100  3.14972600  -0.46060700
C    -2.22319600  2.56545400  0.83928600
C    -3.56062900  2.86959900  1.07652000
C    -4.57788600  1.95890200  0.76907000
C    -2.88492700  0.39390800  0.00362400
C    -4.23124300  0.72520700  0.23571000
C    -2.57855100  -0.92828900  -0.52114400
O    -3.55585500  -1.63116800  -1.12113400
N    -1.43349300  -1.52452300  -0.43727700
C    -3.02771100  -2.97328300  -1.37108600
C    -1.51654100  -2.83452900  -1.09685900
Ni   0.06889500  -0.80793400  0.44003000
H    2.75319000  3.08178200  -0.10179200
H    4.98914100  2.32532100  -0.90121500
H    5.18327800  0.23065000  -2.23229900
H    0.92494700  -0.31619800  -1.97684500
H    3.13767900  -1.07211100  -2.78846200
H    -1.45436200  3.28684600  1.07058600
H    -3.81127000  3.83223700  1.51385500
H    -5.61835600  2.20466600  0.95423500
H    -4.99516900  -0.00801300  0.00122400
H    -3.27209100  -3.24014100  -2.39893800
H    -1.12268200  -3.60877000  -0.43720500
C    1.84964700  -1.75986600  1.53990800
O    1.61491600  -0.45086100  1.46354300
O    0.87338600  -2.43506000  0.97917700
O    2.88211400  -2.23194000  2.04549200
Na   3.83017000  -0.01786900  1.85288900
H    -0.91562700  -2.82128000  -2.01209600
H    -3.52713200  -3.65679900  -0.67965700
39
3-NaCO3-T, E = –1473.154601
N    0.79619900  -1.14994000  0.08634200
C    2.18752600  -1.18613500  0.18979200
C    0.09378600  -2.23845700  -0.37069800
C    -1.40182400  -2.08232100  -0.21803000
C    -1.97641000  -1.59942900  0.96972400
C    -3.36438200  -1.45450100  1.07220300
C    -4.18341300  -1.78895700  -0.00687000
C    -2.23544000  -2.44070400  -1.28935300
C    -3.61558700  -2.28187800  -1.18971000
O    0.54724200  -3.24824600  -0.92521700
C    2.85930300  -2.38354100  0.53446600
C    4.23617800  -2.43358100  0.69282600
C    5.01918800  -1.28624400  0.51068500
C    2.99144000  -0.01582800  0.02033500
C    4.39237400  -0.09597200  0.18202500
C    2.44173800  1.29687200  -0.31576600
O    3.33073700  2.27791900  -0.58238000
N    1.19722200  1.64838600  -0.37345300
C    2.58432400  3.50696000  -0.82233900
C    1.10646900  3.07359200  -0.71487000
Ni   -0.35584000  0.48072500  0.04940200
H    -1.34322400  -1.34686200  1.81343200
H    -3.79906800  -1.08137100  1.99424400
H    -5.26051900  -1.67303600  0.07117900
H    -1.78436400  -2.83465500  -2.19451000
H    -4.25328200  -2.54728500  -2.02777300
H    2.27090400  -3.27899100  0.67864600
H    4.70462200  -3.37478900  0.96699700
H    6.09674800  -1.32291000  0.63216600
H    4.98029400  0.80421500  0.04912600
H    2.86256800  3.87690000  -1.81054500
H    0.55477000  3.19584500  -1.65083400
C    -2.16909600  1.81267900  0.93041400
O    -1.20832600  1.35995200  1.68762800
O    -1.96522100  1.58205400  -0.36861300
O    -3.21535600  2.37157800  1.33663600
Na   -4.19755300  1.78538800  -0.73992700
H    0.56104400  3.60229900  0.07111200
H    2.88253000  4.23055700  -0.06096400
39
TS1-NaCO3-S, E = –1473.110106
N    0.81623700  1.18301900  0.04106400
C    2.18363800  1.03383100  0.27925900
C    0.26441800  2.42603000  -0.18771700
C    -1.22531900  2.37035100  -0.30896600
C    -1.90975000  1.21027700  0.10249800
C    -3.29123300  1.13610500  -0.15881700
C    -3.97115500  2.19313900  -0.76439200
C    -1.90171200  3.43373400  -0.91631100
C    -3.27511200  3.34916200  -1.13779700
O    0.87708200  3.49141800  -0.34066500
C    2.96638500  2.06376000  0.85725000
C    4.32471000  1.90191700  1.09325400
C    4.98157500  0.70996000  0.76119500
C    2.85621500  -0.18891300  -0.01694200
C    4.24068800  -0.32414500  0.21400800
C    2.14457300  -1.34506100  -0.53395600
O    2.87562900  -2.38762400  -0.97063300
N    0.85983400  -1.50860000  -0.58064300
C    1.94679200  -3.38060400  -1.50145800
C    0.56672300  -2.87466100  -1.04508300
Ni   -0.45277600  -0.25676600  -0.03445200
H    -3.84208700  0.25071900  0.14473500
H    -5.04028800  2.12125900  -0.94371400
H    -1.33292000  4.30491600  -1.22563600
H    -3.80214500  4.17356000  -1.60944300
H    2.48782600  2.99629100  1.11461600
H    4.87939300  2.71825600  1.54770800
H    6.04499700  0.59097900  0.93998800
H    4.71676200  -1.26617400  -0.03226100
H    2.06203000  -3.39092300  -2.58823600
H    0.15069400  -3.44979600  -0.21450400
O    -1.72946700  -1.62752400  0.22812400
C    -2.27096900  -1.54858400  1.44782000
O    -2.03712900  -0.46679400  2.13478100
H    -1.73881000  0.43924000  1.17919700
O    -2.98743800  -2.49744700  1.85285800
Na   -3.04249200  -3.44609900  -0.26988000
H    -0.16908100  -2.85540900  -1.85064000
H    2.22404800  -4.35134000  -1.09018800
39
TS1-NaCO3-T, E = –1473.112219
N   -0.20128300    1.02861600   -0.27708400
C    1.07388300    1.54094700   -0.10041200
C   -1.32282100    1.80330400   -0.39687200
C   -2.58277900    0.97392700   -0.46604600
C   -2.60053500   -0.32724700    0.09534400
C   -3.77381900   -1.08785500   -0.06697100
C   -4.88429800   -0.58442600   -0.75055900
C   -3.70034100    1.49541300   -1.12525900
C   -4.84755800    0.71346900   -1.27323000
O   -1.36611200    3.03906700   -0.51030600
C    1.31104500    2.76799700    0.56522800
C    2.59777900    3.23627100    0.79235700
C    3.71530300    2.51131700    0.35583800
C    2.21999600    0.80737800   -0.54718500
C    3.51642800    1.31151400   -0.30998300
C    2.12259000   -0.47476300   -1.24816500
O    3.22920900   -0.88995600   -1.90218400
N    1.11093900   -1.28326900   -1.29885300
C    2.97782200   -2.24381700   -2.38059700
C    1.47295900   -2.45265300   -2.11450200
Ni  -0.56849500   -0.93017700   -0.26553700
H   -3.82485700   -2.08203900    0.37346900
H   -5.77885100   -1.19056100   -0.86755900
H   -3.65364900    2.50233300   -1.52916900
H   -5.71220700    1.11309000   -1.79607900
H    0.45697200    3.33934000    0.90061800
H    2.73379200    4.17580100    1.32110700
H    4.72044000    2.87875900    0.53446300
H    4.36750600    0.73603000   -0.65517700
H    3.25262400   -2.28130600   -3.43508600
H    1.26524900   -3.37303600   -1.56340400
O    0.08321900   -1.60271400    1.44868200
C   -0.45027900   -1.12854600    2.57020800
O   -1.64909400   -0.62583500    2.52027200
H   -2.00692200   -0.54230000    1.29540100
O    0.23087500   -1.16417200    3.62779200
Na   2.17667100   -1.38985800    2.33255900
H    0.87556800   -2.46172300   -3.03180400
H    3.61419400   -2.92290400   -1.80753600
39
5-NaCO3-S, E = –1473.136642
N    1.03251700  1.14633000  -0.02488400
C    2.32688600  0.81210700  0.37483100
C    0.65756200  2.47824600  -0.17351400
C    -0.81763000  2.62103600  -0.30433900
C    -1.55096500  1.42409500  -0.35047600
C    -2.94349500  1.52299200  -0.48783600
C    -3.57061800  2.77607500  -0.54613900
C    -1.42733400  3.87602400  -0.38156400
C    -2.81684900  3.95372400  -0.49336100
O    1.41619800  3.45639100  -0.21517800
C    3.15280800  1.72359400  1.08763700
C    4.43865200  1.39564800  1.48934900
C    4.98823800  0.13741700  1.20944300
C    2.88382300  -0.48454000  0.14190400
C    4.20111300  -0.78890300  0.54853400
C    2.12029200  -1.55631500  -0.47402000
O    2.79713500  -2.66111200  -0.86079300
N    0.84046700  -1.58564000  -0.66308500
C    1.80716500  -3.65581000  -1.25197400
C    0.49323400  -2.85819600  -1.32154200
Ni   -0.39957500  -0.09953200  -0.41151600
H    -3.55261000  0.62691300  -0.56179700
H    -4.65249200  2.83322800  -0.64232900
H    -0.80909000  4.76916000  -0.35341700
H    -3.30983400  4.92049500  -0.54576700
H    2.76462800  2.70428300  1.31416100
H    5.02052000  2.13289300  2.03633400
H    5.99726900  -0.11441300  1.51878800
H    4.58394500  -1.78232600  0.34576400
H    2.12107200  -4.08617900  -2.20342200
H    -0.33153400  -3.34116500  -0.79805500
O    -1.87535500  -1.33362100  -0.73432400
C    -2.60929200  -1.79494500  0.19891700
O    -2.62263700  -1.12537300  1.40948400
H    -2.13965700  -0.28365300  1.32097500
O    -3.33988700  -2.79728700  0.14341200
Na   -4.41652000  -2.65730500  2.20006000
H    0.16708600  -2.65939000  -2.34721800
H    1.79445300  -4.43288300  -0.48234800
39
5-NaCO3-T, E = –1473.120424
N    0.18505300  0.41140600  -0.99314300
C    1.36677600  1.12973400  -0.93109800
C    -0.86156800  0.75464200  -1.81296800
C    -2.10404600  -0.06822000  -1.56720900
C    -2.09825600  -1.03929700  -0.53813000
C    -3.29425400  -1.74728000  -0.32322300
C    -4.43852000  -1.51289900  -1.09719900
C    -3.24105000  0.17252100  -2.34890000
C    -4.41006800  -0.55313100  -2.11473800
O    -0.84886500  1.62596700  -2.70079200
C    1.43797700  2.51027300  -1.25616200
C    2.61774400  3.23110500  -1.14737300
C    3.80130100  2.61656700  -0.71646600
C    2.58050000  0.51372900  -0.47713300
C    3.76871600  1.27126800  -0.38826800
C    2.67212100  -0.89364100  -0.09039600
O    3.92082500  -1.41300900  -0.00584100
N    1.71189200  -1.71149300  0.20558500
C    3.80303400  -2.74144600  0.57595500
C    2.29112400  -3.02834200  0.51629000
Ni   -0.23236400  -1.18871900  0.17522400
H    -3.34327000  -2.49483500  0.46763900
H    -5.35021800  -2.07566200  -0.90961900
H    -3.19663100  0.92769100  -3.12824200
H    -5.29637800  -0.36907300  -2.71624200
H    0.53830600  2.99747800  -1.60225900
H    2.61530200  4.28892400  -1.39745400
H    4.72444000  3.18070400  -0.63266500
H    4.66971400  0.77835300  -0.04240800
H    4.41208300  -3.42384100  -0.01747200
H    1.89375300  -3.40359100  1.46229600
O    -0.24324400  -0.46279300  2.07910700
C    -0.99628600  0.45894000  2.52581400
O    -2.13157600  0.77531300  1.80733300
H    -2.20203400  0.18080500  1.02662300
O    -0.82747700  1.13233100  3.56030200
Na   -2.61647100  2.59313600  3.27241800
H    2.02587900  -3.74129200  -0.27200900
H    4.18902600  -2.69503600  1.59822200
31
AQ, E = –801.749363
N    -0.12535100  -1.02423500  -0.06683600
C    0.97557600  -1.74358300  0.31622600
C    2.29010100  -1.21156400  -0.17777600
C    2.49537600  0.12980900  -0.53665700
C    3.74934300  0.55460400  -0.97606500
C    4.80722500  -0.35334500  -1.06302500
C    3.36225900  -2.11250300  -0.25045300
C    4.61147500  -1.68834000  -0.69734200
O    0.91382500  -2.76507500  1.00489900
H    3.90078900  1.59572800  -1.24334800
H    5.78142700  -0.02067800  -1.40821200
H    3.19566200  -3.14258400  0.04517500
H    5.43225900  -2.39620900  -0.75989800
C    -1.46876200  -1.23096200  0.25889900
C    -1.95889000  -2.22956600  1.08459700
C    -2.38149300  -0.29256000  -0.33554800
C    -3.34816000  -2.32079500  1.33977700
H    -1.27226300  -2.93589700  1.52725100
C    -3.77820600  -0.40302000  -0.06603900
N    -1.85880600  0.67416000  -1.14136300
C    -4.24699100  -1.43742000  0.78544700
H    -3.70164400  -3.11408400  1.99135600
C    -4.62873500  0.55180100  -0.68066000
C    -2.68761800  1.54263700  -1.69277500
H    -5.31071800  -1.51769200  0.98763000
C    -4.08854800  1.52343000  -1.49190400
H    -5.69908100  0.50276700  -0.50171400
H    -2.24257400  2.30330100  -2.33095100
H    -4.71208900  2.26751100  -1.97530100
H    1.69506800  0.85834300  -0.44731300
H    -0.01118600  -0.25009200  -0.71407900
46
AQ-2-S, E = –1428.128488
Ni   -0.37144500  -1.27936200  1.07160800
C    0.47948400  -3.77692400  0.43023000
C    -0.41725300  0.06408900  2.90818800
O    -1.29745700  0.15064200  1.98072400
O    0.43304000  -0.88199900  2.77317200
O    0.85955600  -2.52194100  0.42581400
O    -0.58043500  -4.17505200  0.91761900
C    1.47749400  -4.70769500  -0.23535500
C    -0.34536500  1.03290200  4.04178700
H    0.48937800  1.71645600  3.85252800
H    -1.27097900  1.60373700  4.11939800
H    -0.13975100  0.50090100  4.97327100
H    1.17010400  -5.74686600  -0.11407100
H    1.54088700  -4.46643700  -1.30133700
H    2.47280200  -4.55859900  0.19241600
N    -1.46253100  -1.42560400  -0.53097100
C    -1.23377500  -0.82695600  -1.75154100
C    -2.58328300  -2.11358600  -0.32978600
C    -0.01586600  -0.13297900  -2.03959500
C    -2.24189900  -0.88285100  -2.77017500
C    -3.59084100  -2.24847100  -1.30159300
H    -2.68845300  -2.58430600  0.64020200
N    1.04203600  -0.13164200  -1.10399700
C    0.12565700  0.52683400  -3.24705600
C    -2.04963500  -0.20079600  -3.99877900
C    -3.42400400  -1.61972400  -2.51213500
H    -4.47731100  -2.82732500  -1.07190000
C    1.59210700  1.02304000  -0.59032300
H    1.27837600  -1.03247100  -0.69345500
C    -0.89291600  0.50889000  -4.22222600
H    1.05163100  1.05587900  -3.43730300
H    -2.83118200  -0.25027400  -4.75044000
H    -4.18771000  -1.67644600  -3.28189400
C    2.58822400  0.83248700  0.51458300
O    1.25136500  2.14174200  -0.97345500
H    -0.74319900  1.03744300  -5.15778300
C    3.29841500  -0.35873900  0.72425000
C    2.78412500  1.91358700  1.38713400
C    4.18459300  -0.46513200  1.79648700
H    3.16972200  -1.20780100  0.06236600
C    3.65824800  1.79992300  2.46627500
H    2.23560800  2.83189700  1.20758100
C    4.36092200  0.60857400  2.67295000
H    4.73586900  -1.38822800  1.94790400
H    3.79347400  2.63776800  3.14358800
H    5.04514600  0.51870800  3.51147900
46
AQ-2-T, E = –1428.156253
Ni   -0.17941900  -1.63169800  0.71066100
C    0.58722300  -3.93283000  0.86024700
C    -0.56044300  -0.13853700  2.58770600
O    -1.46882800  -0.32433000  1.71310600
O    0.53366100  -0.78463400  2.49582700
O    1.27339200  -3.05382800  0.23964100
O    -0.51086900  -3.59757700  1.41179200
C    1.05316800  -5.36601300  0.89898000
C    -0.74501000  0.88811200  3.67432000
H    -0.20388000  0.59649900  4.57619400
H    -0.32662700  1.83436200  3.31365100
H    -1.80362200  1.03760100  3.89214400
H    0.70307200  -5.85873700  1.80759700
H    0.62955200  -5.89488600  0.03796300
H    2.14113100  -5.41599700  0.83043200
N    -1.32859000  -1.85332900  -0.98034900
C    -1.28285200  -0.79355800  -1.84195800
C    -2.23605600  -2.80188800  -1.15118000
C    -0.28102200  0.19803700  -1.66060200
C    -2.22130000  -0.66304500  -2.90807300
C    -3.18011600  -2.76993600  -2.20027100
H    -2.21584900  -3.60470700  -0.42097700
N    0.71636800  -0.04109700  -0.63819800
C    -0.24531100  1.29684500  -2.49159700
C    -2.15872900  0.48068000  -3.74464700
C    -3.17786200  -1.69908800  -3.06613800
H    -3.89772600  -3.57612700  -2.29797900
C    1.17268200  1.04727500  0.15973200
H    1.47946600  -0.61186600  -0.99845400
C    -1.19699500  1.44292900  -3.52879400
H    0.51672000  2.05400000  -2.34915600
H    -2.87761200  0.58373900  -4.55143600
H    -3.90236000  -1.63251500  -3.87230500
C    2.53213800  0.90474800  0.75310700
O    0.46430100  2.02477900  0.33733000
H    -1.14917900  2.31939200  -4.16621500
C    3.21085100  -0.32125500  0.85349600
C    3.13682200  2.07488600  1.23656600
C    4.48321700  -0.36394800  1.42127200
H    2.74235500  -1.25049500  0.54513500
C    4.41125400  2.02731100  1.79650600
H    2.59650700  3.01218600  1.16066000
C    5.08741800  0.80711500  1.88803500
H    4.99986700  -1.31486900  1.50732700
H    4.87644500  2.93799600  2.16080800
H    6.08005200  0.76761500  2.32659200
38
AQ-3-S, E = –1199.011766
N    0.15700500  -0.93538300  -0.22237000
C    -0.85212100  -1.85223100  -0.38502200
C    -2.20696300  -1.45864400  0.12993600
C    -2.36608400  -0.70498200  1.30113600
C    -3.64213900  -0.42353900  1.79070800
C    -4.77084100  -0.88646100  1.10898600
C    -3.34260600  -1.94596400  -0.53081000
C    -4.61859500  -1.64877700  -0.05416800
O    -0.70348000  -2.98060800  -0.87974300
Ni   -0.03434700  0.96625700  -0.17916300
H    -1.48747700  -0.34682900  1.82882200
H    -3.75543500  0.15438400  2.70338200
H    -5.76452100  -0.66120000  1.48553100
H    -3.20929500  -2.55297800  -1.42064500
H    -5.49373700  -2.01444200  -0.58352100
C    -1.55973400  2.59144700  -0.66429600
O    -1.82392800  1.35460100  -0.82969800
O    -0.38263600  2.85065900  -0.22239300
C    -2.56371800  3.66576300  -0.92807000
H    -2.06230200  4.61569700  -1.11796000
H    -3.19695200  3.38623100  -1.77208200
H    -3.20085400  3.77416800  -0.04360400
C    1.50415100  -1.31264100  -0.22912700
C    2.08200700  -2.56509100  -0.43203100
C    2.38807000  -0.23725800  0.08616900
C    3.48182900  -2.73715700  -0.29969300
H    1.45445400  -3.40415000  -0.69065200
C    3.79150500  -0.40508300  0.22535000
N    1.79884900  0.98367200  0.25326900
C    4.33329700  -1.70021800  0.02224400
H    3.89011500  -3.73045100  -0.46291100
C    4.54670000  0.74834000  0.55754500
C    2.52293700  2.05340300  0.55803500
H    5.40320700  -1.85469600  0.11656500
C    3.91879200  1.96637300  0.72663300
H    5.62296800  0.66190000  0.67495300
H    1.98193900  2.98752200  0.65716600
H    4.47803300  2.85940200  0.97985200
38
AQ-3-T, E = –1199.019917
N    0.04860600  -1.20293500  0.06824800
C    -0.85010800  -2.23245400  0.05494900
C    -2.29426300  -1.79709900  0.02239400
C    -2.77526100  -0.72536400  0.79273500
C    -4.12195500  -0.35500200  0.72333500
C    -4.99893500  -1.05468900  -0.10709900
C    -3.18979900  -2.51532200  -0.78316200
C    -4.53019900  -2.14038400  -0.85637900
O    -0.58519600  -3.44469200  0.03086900
Ni   -0.41293200  0.67864800  -0.36368600
H    -2.11214300  -0.19701600  1.46988400
H    -4.48264700  0.47215800  1.32769900
H    -6.04416800  -0.76539700  -0.16343500
H    -2.81757100  -3.36239500  -1.35039000
H    -5.21218700  -2.69368600  -1.49545700
C    -1.21165100  2.82310400  0.34417700
O    -1.05389600  2.54138200  -0.89268500
O    -0.93183500  1.93049800  1.20952700
C    -1.74249000  4.16626900  0.76081300
H    -1.44129000  4.39849700  1.78301400
H    -1.39602600  4.93849000  0.07165700
H    -2.83676700  4.13812800  0.71772600
C    1.42760900  -1.40081900  0.17661800
C    2.09989300  -2.57462400  0.51535200
C    2.23536300  -0.23508100  -0.06838100
C    3.51060800  -2.60579300  0.61654500
H    1.52697600  -3.47189900  0.69451800
C    3.65690200  -0.27381800  0.02637200
N    1.59099800  0.92160500  -0.40371700
C    4.28893800  -1.49341500  0.37920900
H    3.98501700  -3.54448000  0.88816500
C    4.35970100  0.92758100  -0.24602100
C    2.26893000  2.03216400  -0.65462500
H    5.37102200  -1.53231700  0.45417700
C    3.67508100  2.07569800  -0.58718700
H    5.44416600  0.92931100  -0.18317900
H    1.67546000  2.90341400  -0.91309800
H    4.19414500  3.00277000  -0.80115700
38
AQ-4-S, E = –1199.002078
N    0.52679000  1.31431500  0.41333200
C    -0.23868200  2.42294600  0.21973800
C    -1.66889100  2.01631600  -0.00102400
C    -2.18427100  0.85759400  0.62232000
C    -3.46370000  0.38449300  0.28882000
C    -4.23247200  1.06904600  -0.64774400
C    -2.45785200  2.70869700  -0.92422200
C    -3.73085300  2.23648800  -1.24216800
O    0.14555400  3.59589900  0.15182400
Ni   -0.28927100  -0.36866500  0.23229000
H    -3.84069700  -0.50063300  0.78946800
H    -5.22336200  0.71110600  -0.90833000
H    -2.05473800  3.59775400  -1.39766300
H    -4.33681700  2.77357800  -1.96573000
O    -1.08442100  -2.02903600  -0.00890000
C    -1.75011000  -2.50113700  1.01187800
O    -1.88050200  -1.91291800  2.09296000
H    -1.70501800  0.42359900  1.50939700
C    -2.37896200  -3.85929700  0.75354700
H    -2.89500500  -4.21655600  1.64525100
H    -3.08833200  -3.78322900  -0.07639800
H    -1.60765600  -4.57642100  0.45754600
C    1.91696200  1.28002200  0.44362000
C    2.82266600  2.32483900  0.57785800
C    2.42690400  -0.04292800  0.30904500
C    4.21271500  2.04981500  0.59312100
H    2.45730400  3.33830200  0.66704100
C    3.81752500  -0.32187100  0.32208000
N    1.49325200  -1.03460500  0.14997300
C    4.71430600  0.76921000  0.47287300
H    4.90004100  2.88328500  0.70313800
C    4.20163600  -1.67812200  0.16597800
C    1.87587200  -2.29683400  0.00406700
H    5.78304200  0.58157300  0.48369500
C    3.23943100  -2.65491000  0.00646000
H    5.25638100  -1.93677600  0.16948400
H    1.07901700  -3.02099900  -0.11508700
H    3.50971600  -3.69703800  -0.11748700
38
AQ-4-T, E = –1199.006175
N    0.18221100  1.28504400  -0.22339600
C    -0.91579400  2.03633700  -0.56900400
C    -2.22950600  1.30766800  -0.46861600
C    -2.50834900  0.41402000  0.57848100
C    -3.74493300  -0.23553700  0.63475500
C    -4.70837800  0.00264100  -0.34704100
C    -3.21389900  1.56645100  -1.43367500
C    -4.44152900  0.90916100  -1.38022900
O    -0.89679100  3.20824700  -0.96777300
Ni   0.19119800  -0.66928900  -0.21323200
H    -3.95360400  -0.91994900  1.45192000
H    -5.66700600  -0.50607900  -0.30479400
H    -2.99838600  2.28049400  -2.22208100
H    -5.19252800  1.10263400  -2.14059300
O    -0.29441500  -2.22059100  0.73994100
C    -0.46724100  -2.16327700  2.03473700
O    -0.36146300  -1.12966100  2.70382300
H    -1.77840500  0.24354100  1.36516900
C    -0.83339100  -3.49484200  2.66738700
H    -0.93162600  -3.39224800  3.74863800
H    -1.77752900  -3.85296300  2.24492100
H    -0.06874400  -4.24098600  2.43204100
C    1.46219500  1.83399800  -0.07605100
C    1.81655300  3.18074600  -0.04861300
C    2.51761200  0.87535200  0.10491200
C    3.15946700  3.57711400  0.15805000
H    1.05174900  3.92845900  -0.19513600
C    3.86721000  1.27809200  0.31677300
N    2.17885700  -0.44742200  0.07188500
C    4.17438100  2.66301300  0.33822500
H    3.38451300  4.63951600  0.17297300
C    4.83059600  0.25365700  0.49694900
C    3.09623500  -1.38751900  0.25139400
H    5.20048100  2.98000200  0.49501100
C    4.45160100  -1.07270900  0.46855100
H    5.86874500  0.52814000  0.66043300
H    2.74337000  -2.41352300  0.22786000
H    5.17111700  -1.87081700  0.60935100
38
AQ-mecp (singlet), E = –1198.999851
N    0.11733943    1.64149217    0.02628270
C    -0.96766590    2.36360338   -0.36247683
C    -2.19857111    1.49754479   -0.33009830
C    -2.35985849    0.51219485    0.66922486
C    -3.42611279   -0.39774747    0.59609002
C    -4.33898530   -0.31504894   -0.45300720
C    -3.14045278    1.59309042   -1.35989705
C    -4.20276213    0.69191573   -1.41934232
O    -0.98849823    3.53523089   -0.75946682
Ni   -0.08928054   -0.21672107    0.38329548
H    -3.53777420   -1.14641824    1.37439387
H    -5.16305145   -1.01823555   -0.51731546
H    -3.01606136    2.36112007   -2.11637116
H    -4.92444398    0.76572598   -2.22797833
O    -0.31664942   -2.04909725    0.73267047
C    -0.56786713   -2.21069757    2.00234399
O    -0.66660004   -1.26086023    2.79577788
H    -1.76284465    0.53275846    1.58382471
C    -0.73554862   -3.65048214    2.44552171
H    -0.83914892   -3.70525088    3.52963322
H    -1.62430176   -4.07920090    1.97219657
H    0.12436555   -4.24354125    2.12166049
C    1.43823697    2.07422398   -0.00292190
C    1.93561048    3.35363521   -0.22248027
C    2.37323879    1.01902755    0.22741716
C    3.33314770    3.58215871   -0.18838898
H    1.24768212    4.16400830   -0.42024406
C    3.77396366    1.24761912    0.26157988
N    1.84956788   -0.23478752    0.40181947
C    4.24181703    2.57162393    0.05180696
H    3.69275692    4.59244955   -0.35792801
C    4.60486965    0.12150320    0.49241201
C    2.64585314   -1.27534480    0.60882097
H    5.30840987    2.76908434    0.07617057
C    4.04671774   -1.12947292    0.66191556
H    5.68189716    0.25449015    0.53199354
H    2.15212306   -2.23206783    0.73574836
H    4.66345564   -2.00261087    0.83926222
38
AQ-TS1-S, E = –1198.979824
N    0.51405900  1.22260200  0.26402300
C    -0.28778000  2.32617000  0.31596900
C    -1.69732000  1.94204100  -0.01143300
C    -2.03549900  0.56640500  -0.01184500
C    -3.27984400  0.20537900  -0.56075000
C    -4.17247400  1.17010500  -1.03657000
C    -2.58940500  2.90999800  -0.47046800
C    -3.83396200  2.52477300  -0.97482900
O    0.07536600  3.49121700  0.52581100
Ni   -0.27219500  -0.45847400  0.03457200
H    -3.57218000  -0.84094700  -0.57638900
H    -5.13220400  0.86720400  -1.44498000
H    -2.28276800  3.95155900  -0.45907700
H    -4.53070300  3.27622800  -1.33465600
O    -1.02570300  -2.21511600  0.06482300
C    -1.81822000  -2.37019700  1.04981300
O    -2.22334800  -1.38870400  1.75957100
H    -1.93369800  -0.33842400  1.02816500
C    -2.32988200  -3.74958400  1.36295300
H    -2.39708900  -3.88668700  2.44368500
H    -3.33901600  -3.84729200  0.94877000
H    -1.68737200  -4.50859700  0.91697100
C    1.89841700  1.21075600  0.36681600
C    2.77816200  2.26747400  0.58112900
C    2.44618000  -0.09820700  0.21385400
C    4.17181800  2.02245700  0.64014400
H    2.38695900  3.26761000  0.70128100
C    3.84287100  -0.34409100  0.27217800
N    1.54017600  -1.10580000  0.00858600
C    4.70913700  0.75929700  0.49164600
H    4.83409600  2.86669100  0.80867900
C    4.26537500  -1.68721400  0.10082600
C    1.96191900  -2.35534500  -0.14055200
H    5.78076600  0.59450100  0.53812800
C    3.33290100  -2.68345100  -0.10500100
H    5.32576500  -1.91986100  0.13466700
H    1.19107600  -3.10392100  -0.28167600
H    3.63232000  -3.71685200  -0.23608400
38
AQ-TS1-T, E = –1198.970957
N    0.10252800  1.27093400  0.18857600
C    -1.00554200  2.05265500  0.07066500
C    -2.21636300  1.23183000  -0.31136000
C    -2.20318800  -0.17708100  -0.12969700
C    -3.30338800  -0.90068700  -0.62567700
C    -4.37301800  -0.26732500  -1.26783300
C    -3.29552900  1.87435500  -0.92293500
C    -4.37117200  1.12391800  -1.40557800
O    -1.05667100  3.28940900  0.17360700
Ni   -0.11314500  -0.66858300  -0.10979400
H    -3.33800000  -1.97861400  -0.47728900
H    -5.20860600  -0.84970400  -1.64693200
H    -3.27181700  2.95428100  -1.03423500
H    -5.20515500  1.62301000  -1.89144000
O    0.15066000  -1.72965800  1.58499800
C    -0.75320400  -1.70123600  2.46667600
O    -1.86818900  -1.08604100  2.31145100
H    -1.90455900  -0.66886900  1.17455600
C    -0.52499300  -2.39016000  3.78707600
H    -1.43622500  -2.89871100  4.10845400
H    0.30451300  -3.09352000  3.71419700
H    -0.28369000  -1.63056400  4.53825200
C    1.40951300  1.70899700  0.28213900
C    1.86429400  2.98445900  0.61100700
C    2.39403700  0.69949900  -0.01815200
C    3.24902200  3.26688600  0.65951400
H    1.13693100  3.75552300  0.82330600
C    3.78696200  0.99502900  0.03586200
N    1.94288000  -0.54658200  -0.36890400
C    4.20107200  2.30715700  0.38583100
H    3.56264400  4.27283200  0.92411700
C    4.68737400  -0.05541800  -0.27618000
C    2.81174900  -1.50624700  -0.65409400
H    5.26140100  2.53580100  0.42877300
C    4.20615400  -1.30058800  -0.61994100
H    5.75614700  0.13606100  -0.24148900
H    2.39369000  -2.47347400  -0.91553700
H    4.87415800  -2.11905700  -0.86274700
38
AQ-5-S, E = –1199.000603
C    4.55102800  1.09313600  0.18806700
C    3.93082500  2.31803000  0.33299800
C    3.75743600  -0.06632500  -0.01384700
C    4.27609600  -1.37688000  -0.17606000
C    3.41842900  -2.43999800  -0.36708700
C    2.02751600  -2.20726900  -0.39710700
C    2.34404300  0.07760500  -0.05969500
C    2.52445300  2.46675800  0.28641700
H    2.06867000  3.43932600  0.40344700
H    4.53567200  3.20712100  0.48799700
H    5.63182400  1.00023900  0.22537400
H    5.35125000  -1.52956700  -0.14826500
H    3.79155700  -3.44990000  -0.49391100
H    1.31709800  -3.01366000  -0.54372200
N    1.51064500  -0.99444100  -0.24836900
C    1.70945000  1.35349700  0.08842700
C    -3.03304000  2.73743900  0.01385600
C    -4.31778400  2.23147000  -0.20470500
C    -4.48886700  0.86829700  -0.46062200
C    -3.38413700  0.00183900  -0.48592300
C    -2.09006300  0.48331100  -0.24658800
C    -1.94291600  1.86837400  -0.01285700
H    -3.55126000  -1.05064400  -0.70057200
H    -5.48534500  0.47444200  -0.64487200
H    -5.17797800  2.89457900  -0.18541300
H    -2.86356500  3.79538600  0.19603900
C    -0.53922900  2.34834500  0.15518400
O    -0.22595300  3.52582300  0.37918700
N    0.32580600  1.29156000  0.00715900
Ni   -0.39912600  -0.41831100  -0.25650000
O    -1.06377300  -2.26992600  -0.41976900
C    -1.74637900  -2.86785400  0.42590800
O    -2.30721600  -2.26667300  1.46059300
C    -2.01027600  -4.33699800  0.35258800
H    -2.16343300  -1.29822200  1.39304300
H    -1.47734800  -4.76979800  -0.49193300
H    -3.08622600  -4.50364600  0.24690600
H    -1.69332700  -4.80921600  1.28643600
38
AQ-5-T, E = –1198.979399
N    0.17502700  1.27924400  -0.05518600
C    -0.95301600  2.03722000  -0.10398900
C    -2.16568600  1.20044900  -0.45084300
C    -2.01022200  -0.19960900  -0.64324700
C    -3.16686600  -0.92482400  -0.97944200
C    -4.41521000  -0.30150700  -1.12375700
C    -3.40742100  1.82843100  -0.58858900
C    -4.53493000  1.07669600  -0.92764400
O    -1.03084100  3.26486400  0.08231700
Ni   -0.05716900  -0.65870400  -0.41121200
H    -3.10296400  -2.00259800  -1.12196400
H    -5.29131000  -0.88997700  -1.38573500
H    -3.47522200  2.90109400  -0.43051500
H    -5.50163000  1.56134400  -1.03499600
O    0.04698000  -1.58866200  1.48528700
C    -0.84031300  -1.62302900  2.34731800
O    -2.06059100  -1.15795700  2.15607500
H    -2.13897000  -0.82013200  1.22494200
C    -0.61551200  -2.19414000  3.71543500
H    -1.35806100  -2.97135800  3.91512800
H    0.39122100  -2.60182300  3.78977600
H    -0.75597000  -1.40477500  4.45998100
C    1.46993300  1.70863700  0.12577300
C    1.91516400  2.98907200  0.45592000
C    2.46396400  0.67864100  -0.06401200
C    3.29440800  3.25769600  0.60721000
H    1.18119600  3.77123700  0.59201800
C    3.85195600  0.96334100  0.09300600
N    2.02609500  -0.57559300  -0.40660700
C    4.25383600  2.28089300  0.43665100
H    3.59904000  4.26762000  0.86801500
C    4.76237700  -0.10500600  -0.11099600
C    2.90617200  -1.55042800  -0.58971100
H    5.31022000  2.49970100  0.55794000
C    4.29586800  -1.35671900  -0.45021600
H    5.82717300  0.07838800  0.00278300
H    2.50079100  -2.52238600  -0.85409200
H    4.97175500  -2.18882600  -0.61158000
40
AQ-6-S, E = –1221.800531
N    0.43226600  -0.54183500  -1.71235200
C    1.03499000  0.44051600  -2.47510200
C    2.23396300  0.95849000  -1.76181500
C    2.48109000  0.38959200  -0.50113600
C    3.54184500  0.87272700  0.26637900
C    4.37344000  1.87786200  -0.25381000
C    3.05348200  1.95775900  -2.28149900
C    4.13563600  2.41443000  -1.52168100
O    0.65238300  0.82092800  -3.58265900
Ni   1.22157500  -0.98718600  -0.09710200
H    3.72576100  0.49476100  1.26702400
H    5.20317700  2.24657500  0.34271800
H    2.83456200  2.36805500  -3.26314500
H    4.78346400  3.19383100  -1.91094400
O    2.10128300  -1.67205900  1.49209900
C    3.20755100  -2.23467500  1.55812300
O    4.08799200  -2.23048600  0.57677600
H    3.78361900  -1.65718200  -0.15559800
C    3.65251200  -2.96741500  2.78044800
H    3.93297800  -3.98828000  2.50730400
H    4.54261900  -2.47686200  3.18537400
H    2.85585600  -2.97568900  3.52166800
C    -0.74020600  -1.22198800  -2.01519400
C    -1.59303000  -1.04126100  -3.10041000
C    -1.06955500  -2.22672800  -1.05685400
C    -2.74569500  -1.85170600  -3.23312400
H    -1.36160700  -0.28771200  -3.83921000
C    -2.22986600  -3.03363600  -1.18782000
N    -0.21250700  -2.35259900  0.00143000
C    -3.07224100  -2.82659100  -2.31184600
H    -3.38963900  -1.69078400  -4.09243100
C    -2.46351400  -3.99100000  -0.16876000
C    -0.45909900  -3.25371500  0.94376900
H    -3.96307900  -3.43510300  -2.42916500
C    -1.58357100  -4.10110000  0.88946000
H    -3.34011700  -4.62915600  -0.22903400
H    0.24918600  -3.29685400  1.76333200
H    -1.74295700  -4.82284500  1.68204500
I    -0.28030000  0.97734000  1.16792000
I    -2.12353300  2.70471800  2.95089700
40
AQ-6-T, E = –1221.800332
N    0.26897500  -1.90098600  -0.26451900
C    1.01482700  -2.40287000  -1.31541300
C    2.25825500  -1.59910700  -1.46243200
C    2.41061500  -0.53903900  -0.56207000
C    3.50427000  0.31693000  -0.65433700
C    4.47243100  0.07123100  -1.64253200
C    3.21696100  -1.83808100  -2.44645700
C    4.33195700  -0.99948000  -2.52972800
O    0.70641900  -3.36347900  -2.01988800
Ni   0.95074100  -0.43410200  0.68506800
H    3.61064000  1.16885800  0.00902400
H    5.33268600  0.72992800  -1.71885200
H    3.07537100  -2.66923900  -3.13138000
H    5.08713200  -1.17374200  -3.28976500
O    1.86219400  0.66743600  2.05892100
C    2.88470100  0.38862600  2.70756400
O    3.72567000  -0.56929400  2.36996300
H    3.48553900  -0.95217100  1.50131000
I    -0.05760600  1.79294100  -0.65129100
I    -3.35369900  0.87487100  -0.80344900
C    3.27012000  1.13956000  3.93957700
H    3.48510600  0.43328100  4.74530300
H    4.18713100  1.70181500  3.73764100
H    2.47046900  1.81965800  4.22635600
C    -0.97734800  -2.35150300  0.15860300
C    -1.76739000  -3.35437600  -0.39475100
C    -1.46666500  -1.66427200  1.30969800
C    -3.01806900  -3.66881700  0.18821900
H    -1.41689100  -3.88800500  -1.26630100
C    -2.71920700  -1.98276800  1.89525300
N    -0.66974700  -0.67339600  1.80927400
C    -3.49642400  -3.01320000  1.30459700
H    -3.61290300  -4.45500100  -0.26664900
C    -3.10818700  -1.22894100  3.02969600
C    -1.06011600  0.02461200  2.86724300
H    -4.45786800  -3.26949900  1.73770100
C    -2.28486800  -0.23157000  3.51372000
H    -4.06074000  -1.43985400  3.50664000
H    -0.38427700  0.80396700  3.20162600
H    -2.56418900  0.36103400  4.37694600
40
AQ-TS2-T, E = –1221.787341
N    0.64834400  1.91849700  0.63679000
C    1.48977600  2.07497600  1.69642800
C    2.52630200  0.98428100  1.70092000
C    2.33529700  -0.17105400  0.91735600
C    3.31710100  -1.16570200  0.84707200
C    4.52632200  -0.97784500  1.52855000
C    3.72531900  1.14110100  2.39644700
C    4.72181500  0.16413700  2.31090700
O    1.47452000  2.97586500  2.54471200
Ni   0.90407900  0.35164000  -0.50014800
H    3.14511700  -2.07678400  0.28356900
H    5.30058200  -1.73615900  1.46400100
H    3.86643200  2.04494700  2.98187000
H    5.65246900  0.29312000  2.85455600
O    1.33725600  -0.93253000  -2.06131900
C    2.36597300  -1.20228000  -2.69059000
O    3.57192600  -0.78956500  -2.33046700
H    3.52904300  -0.30222700  -1.48662700
I    0.00034700  -1.48454800  1.21625700
I    -3.12381900  -2.51086300  0.88283500
C    2.36376500  -2.04425700  -3.92664200
H    2.90464000  -2.97363300  -3.72374500
H    1.34012300  -2.26513900  -4.22319500
H    2.89287200  -1.52213600  -4.72793200
C    -0.47842400  2.67235600  0.35381900
C    -0.96200900  3.78722200  1.03370900
C    -1.21530100  2.20671300  -0.78836500
C    -2.14581600  4.43070200  0.60250100
H    -0.41901000  4.15194300  1.89439700
C    -2.40495100  2.85907100  -1.21610100
N    -0.73038500  1.10691500  -1.44412900
C    -2.86134000  3.99223800  -0.49241500
H    -2.49371100  5.29679600  1.15780700
C    -3.06455700  2.32387300  -2.35214600
C    -1.36908700  0.62683600  -2.50185400
H    -3.76752200  4.49686000  -0.81205100
C    -2.55135500  1.21578900  -2.99361900
H    -3.97610500  2.79664100  -2.70640300
H    -0.92861900  -0.24879200  -2.96683600
H    -3.03883000  0.78878600  -3.86242300
40
AQ-7-S, E = –1221.787341
N    -1.43373800  0.97354900  -1.36420500
C    -0.56795000  0.37792200  -2.22219100
C    -0.56892700  -1.09196000  -1.84322000
C    0.56628800  -1.80189000  -1.40663200
C    0.43552700  -3.12182500  -0.98391000
C    -0.81520400  -3.76153600  -0.98269100
C    -1.83347900  -1.74397200  -1.82909700
C    -1.94572800  -3.08481600  -1.41227000
O    0.09652800  0.89568600  -3.11354400
Ni   -2.08818600  -0.18310000  -0.09341100
H    1.30707300  -3.66637500  -0.63700000
H    -0.88402400  -4.79173900  -0.64950800
H    -2.68227300  -1.26054100  -2.30850400
H    -2.91366000  -3.57393200  -1.43536200
O    -2.61980700  -1.42631300  1.25976300
C    -3.57546500  -2.20790700  1.39845400
O    -4.64182900  -2.20962700  0.62502800
H    -4.60609200  -1.50351600  -0.04471800
I    6.04667600  0.69510800  -0.88968400
I    2.50704600  -0.87684400  -1.27090500
C    -3.57816800  -3.26018400  2.45575800
H    -4.58253700  -3.39912200  2.85784300
H    -3.26223300  -4.20092900  1.99092600
H    -2.86997600  -2.99658200  3.23965600
C    -1.60836500  2.32836000  -1.10168200
C    -1.21837500  3.42192900  -1.85668200
C    -2.27357000  2.53942200  0.13307800
C    -1.51291800  4.72576800  -1.38332200
H    -0.69451000  3.27027500  -2.79124000
C    -2.56609500  3.84005600  0.61239800
N    -2.58982500  1.40901700  0.84531500
C    -2.17037000  4.94517200  -0.18897300
H    -1.20575300  5.57395100  -1.98700900
C    -3.21216500  3.92648600  1.87131100
C    -3.18771500  1.51740700  2.02605600
H    -2.38130000  5.95214300  0.15541900
C    -3.51574700  2.77523600  2.57102700
H    -3.45701100  4.90178600  2.28081100
H    -3.40480700  0.59439600  2.54914900
H    -4.00173700  2.81565800  3.53851200
40
AQ-7-T, E = –1221.806302
N    0.65745900  1.87784500  0.53999000
C    1.41678700  1.93325400  1.66592800
C    2.54181000  0.91493800  1.72563400
C    2.42817600  -0.46572400  1.49185900
C    3.53397400  -1.31649800  1.58406600
C    4.78198000  -0.79037800  1.92279800
C    3.80484200  1.40868400  2.09550400
C    4.91563000  0.57541900  2.18315900
O    1.30597000  2.73895600  2.59938100
Ni   0.97951400  0.62696200  -0.93901900
H    3.42576000  -2.38033200  1.40364800
H    5.63961200  -1.45202000  1.99136500
H    3.88973600  2.46861200  2.31193800
H    5.88148800  0.98799300  2.45632500
O    1.45745200  -0.58567400  -2.47573800
C    2.31771300  -1.41938400  -2.78667800
O    3.42134600  -1.63999800  -2.09459500
H    3.48449900  -1.06877100  -1.30888200
I    0.52611700  -1.40541600  0.94569600
I    -2.61931400  -2.61634900  -0.65210700
C    2.18151900  -2.29670700  -3.98926300
H    1.98131500  -3.31840200  -3.64990400
H    1.35772700  -1.94934800  -4.60996200
H    3.11732700  -2.31046700  -4.55192500
C    -0.51730000  2.61463800  0.35592800
C    -1.02970200  3.62407900  1.16750900
C    -1.27561000  2.26160000  -0.81239000
C    -2.24901300  4.26610500  0.84531300
H    -0.48117500  3.91368300  2.05122400
C    -2.50350600  2.90783900  -1.13082800
N    -0.78126600  1.27392900  -1.61750100
C    -2.98225400  3.93001700  -0.27198900
H    -2.60768400  5.04866500  1.50733500
C    -3.17896000  2.47971700  -2.30217200
C    -1.42992000  0.88661000  -2.70683700
H    -3.91613300  4.43020700  -0.50752200
C    -2.65070100  1.47563500  -3.08705100
H    -4.11869400  2.95347900  -2.57074000
H    -0.96543300  0.09379200  -3.28286500
H    -3.15341100  1.13260200  -3.98354300
40
AQ-8-S, E = –1221.812831
N    0.29010500  -1.29522500  0.02763800
C    -0.79865200  -1.43330900  -0.78921500
C    -1.34208400  -0.14691500  -1.36503400
C    -2.69157700  0.22256300  -1.34259600
C    -3.12396900  1.41875600  -1.91867800
C    -2.20832000  2.25471000  -2.56089500
C    -0.44270200  0.69875000  -2.04111600
C    -0.86362400  1.88856600  -2.63487200
O    -1.28173900  -2.51325900  -1.14712300
Ni   1.06170400  0.32994500  0.64764800
H    -4.16803200  1.70553500  -1.86535300
H    -2.55339300  3.18187300  -3.00747300
H    0.59812200  0.39817700  -2.11225100
H    -0.14740300  2.51934700  -3.15172000
O    2.04086900  1.97186100  1.04762900
C    1.89282900  3.10600400  0.56304700
O    0.90376900  3.44578000  -0.23878500
H    0.26023800  2.71588000  -0.34840200
I    -4.19286600  -0.94963500  -0.33145600
I    -1.05822100  1.24176400  1.90640300
C    2.84176300  4.22037700  0.86473800
H    3.17801100  4.67874100  -0.06866400
H    2.31308600  4.98723800  1.43942800
H    3.68890200  3.84501400  1.43563900
C    1.15233000  -2.38171700  0.25450500
C    0.86124500  -3.73967200  0.27300500
C    2.50846300  -1.98840600  0.43941600
C    1.90167100  -4.68651100  0.44868500
H    -0.15713200  -4.07014200  0.13471400
C    3.55743800  -2.93367100  0.59050200
N    2.74537900  -0.64045400  0.45187100
C    3.22065700  -4.31286700  0.59702500
H    1.63944900  -5.74024400  0.46124300
C    4.87125800  -2.42024300  0.72936600
C    3.98519000  -0.18479600  0.58075600
H    4.00474200  -5.05212900  0.72542100
C    5.08411100  -1.05695500  0.71515600
H    5.70225600  -3.10943000  0.84657400
H    4.10510800  0.89132600  0.59361700
H    6.07916700  -0.63946100  0.81516700
40
AQ-8-T, E = –1221.812831
N    0.26734000  -1.07095300  -1.15441600
C    -0.94891700  -1.49542600  -1.58861500
C    -2.01973600  -0.42447200  -1.48005900
C    -3.12537500  -0.52046900  -0.62615900
C    -4.08395100  0.49214900  -0.56201600
C    -3.95870200  1.62085300  -1.37587700
C    -1.92559500  0.71226800  -2.30389000
C    -2.88020900  1.73076700  -2.25543800
O    -1.24258700  -2.60022900  -2.06086200
Ni   0.61818800  0.73354100  -0.41766800
H    -4.92328900  0.40962900  0.11896300
H    -4.70812400  2.40402900  -1.32248200
H    -1.07845100  0.79269100  -2.97989700
H    -2.78509500  2.59392800  -2.90696900
O    1.04012200  2.74588500  -0.43035400
C    0.39329000  3.79814400  -0.39902500
O    -0.91881800  3.87339300  -0.55562600
H    -1.32309500  3.00315500  -0.73111100
I    -3.38547500  -2.20189100  0.69622700
I    -0.12156200  0.67005000  2.18004900
C    1.03626500  5.13116700  -0.17403700
H    0.81781600  5.78851200  -1.02004900
H    0.60629700  5.59113800  0.72038700
H    2.11123300  5.00934300  -0.05535500
C    1.40875600  -1.87895700  -1.14360600
C    1.51106800  -3.22115000  -1.50319700
C    2.60831800  -1.22523900  -0.69462000
C    2.74896300  -3.90266900  -1.42621500
H    0.62754400  -3.73836000  -1.84607700
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