67
1_R
# Electronic energy = -1296.240727 a.u,
# Free energy = -1295.721163 a.u.
 Au                 0.00011200    0.04196000   -1.69725100
 H                  0.00027300    0.06265900   -3.31881400
 C                 -0.00006200    0.01865300    0.37475200
 N                  1.06756000    0.01083400    1.20773500
 N                 -1.06767900    0.01079800    1.20770900
 C                  0.67644500   -0.00155700    2.53542900
 C                  2.42948700   -0.00919100    0.75497400
 C                 -0.67659400   -0.00158400    2.53541900
 C                 -2.42959900   -0.00929400    0.75493800
 H                  1.39250100   -0.00964200    3.34118600
 C                  3.03303000   -1.25193700    0.52198700
 C                  3.08078300    1.21205000    0.54040100
 H                 -1.39267500   -0.00969200    3.34115400
 C                 -3.08102900    1.21191600    0.54059000
 C                 -3.03298400   -1.25206100    0.52167000
 C                  4.35259200   -1.24725600    0.06852400
 C                  2.28693500   -2.56347500    0.70961500
 C                  4.39935900    1.16270300    0.08622100
 C                  2.38575000    2.54811500    0.74720800
 C                 -4.39958700    1.16250600    0.08636900
 C                 -2.38608600    2.54800500    0.74755800
 C                 -4.35253500   -1.24744300    0.06817000
 C                 -2.28677900   -2.56356800    0.70913400
 H                  4.85199000   -2.19059700   -0.13125400
 C                  5.02986000   -0.05326700   -0.14508600
 H                  4.93476800    2.08883000   -0.10036000
 H                  1.39534400    2.35512800    1.16936000
 H                 -4.93509400    2.08860300   -0.10007100
 C                 -5.02994000   -0.05349200   -0.14520300
 H                 -4.85180800   -2.19080700   -0.13181600
 H                  6.05439100   -0.07051500   -0.50382600
 H                 -6.05445900   -0.07078300   -0.50397500
 H                  1.30416200   -2.33919100    1.13419900
 H                 -1.30392700   -2.33922500    1.13350500
 H                 -1.39584300    2.35505600    1.17011700
 C                 -3.00764300   -3.49149400    1.69374100
 H                 -3.16283900   -3.00318400    2.66119200
 H                 -3.98653500   -3.80205800    1.31318800
 H                 -2.41675900   -4.39788900    1.86132300
 C                 -2.05229700   -3.25220100   -0.64133600
 H                 -1.46698400   -4.16774600   -0.50576100
 H                 -3.00091100   -3.52722200   -1.11533700
 H                 -1.50999600   -2.59603200   -1.32960600
 C                 -3.14291300    3.43413400    1.74366800
 H                 -4.13297800    3.71140800    1.36633100
 H                 -3.27966100    2.92751600    2.70447300
 H                 -2.58785600    4.36053000    1.92380300
 C                 -2.17713400    3.26317000   -0.59330600
 H                 -3.13494300    3.51141000   -1.06349300
 H                 -1.62309300    4.19616600   -0.44519700
 H                 -1.61202100    2.63592400   -1.29030800
 C                  3.00800300   -3.49142600    1.69405300
 H                  3.16329700   -3.00316800    2.66151600
 H                  2.41716800   -4.39784800    1.86167500
 H                  3.98685000   -3.80194200    1.31335900
 C                  2.05222200   -3.25208500   -0.64083600
 H                  1.50979900   -2.59590800   -1.32901000
 H                  3.00076700   -3.52708000   -1.11499300
 H                  1.46692700   -4.16763100   -0.50518200
 C                  2.17731100    3.26344700   -0.59364600
 H                  3.13528800    3.51179900   -1.06342900
 H                  1.61248900    2.63627100   -1.29094600
 H                  1.62318000    4.19640300   -0.44562500
 C                  3.14223000    3.43411500    1.74370800
 H                  2.58717100    4.36054000    1.92370500
 H                  3.27854100    2.92741000    2.70452800
 H                  4.13247200    3.71133100    1.36678800

16
MeOOCCCCOOMe
# Electronic energy = -532.9066665 a.u,
# Free energy = -532.828581 a.u.
 C                 -0.59992100    0.19976800   -0.06170200
 C                  0.59992700    0.20000900    0.06154900
 C                 -2.03667600    0.24768000   -0.27918800
 O                 -2.55793800    0.96784700   -1.09644800
 O                 -2.66892900   -0.59519400    0.53169000
 C                 -4.09667500   -0.62386600    0.39401100
 H                 -4.44291800   -1.35848700    1.11929900
 H                 -4.52204600    0.35795400    0.61345800
 H                 -4.37766400   -0.92508400   -0.61759800
 C                  2.03672200    0.24833100    0.27868700
 O                  2.66886600   -0.59587800   -0.53088400
 O                  2.55804200    0.96942100    1.09509600
 C                  4.09660400   -0.62459400   -0.39310500
 H                  4.44283400   -1.35950900   -1.11810200
 H                  4.52209400    0.35710600   -0.61283000
 H                  4.37748800   -0.92551800    0.61862900

83
TS1_1
# Electronic energy = -1829.133174 a.u,
# Free energy = -1828.51225 a.u.
# Imaginary frequency = -207.38
 Au                -0.39674200    0.17573400   -1.09652800
 H                 -0.95941400   -0.12868300   -2.61101900
 C                 -1.21288000    2.31104700   -1.37239000
 C                 -0.58699100    2.64042900   -0.36193600
 C                  0.43053300   -0.77241700    0.56996900
 N                 -0.27834900   -1.41804900    1.52934900
 N                  1.72503100   -0.99389300    0.90156200
 C                  0.56008700   -2.03383000    2.44429400
 C                 -1.69833500   -1.63625200    1.46077600
 C                  1.82420400   -1.77177100    2.04522300
 C                  2.84475300   -0.61657300    0.08512200
 H                  0.17672900   -2.60683000    3.27285200
 C                 -2.56895500   -0.66195600    1.96892500
 C                 -2.14375200   -2.82096100    0.85776900
 H                  2.77697600   -2.06405300    2.45507100
 C                  3.16445000   -1.42870800   -1.01362700
 C                  3.57755400    0.52738500    0.42898400
 C                 -3.93689800   -0.92249100    1.88503200
 C                 -2.04212100    0.61272400    2.60409000
 C                 -3.52239900   -3.03113400    0.79596700
 C                 -1.19148100   -3.83872700    0.24799100
 C                  4.28488200   -1.07366100   -1.76616100
 C                  2.36040000   -2.66855600   -1.37390900
 C                  4.69087000    0.83551900   -0.35392200
 C                  3.20122200    1.38440800    1.62577600
 H                 -4.64439400   -0.19451900    2.26717100
 C                 -4.40955000   -2.09525000    1.30833500
 H                 -3.90398800   -3.93402800    0.32858300
 H                  4.56688300   -1.68022100   -2.62111300
 C                  5.04362200    0.04173700   -1.43774700
 H                  5.28791100    1.70961200   -0.11549600
 H                 -5.47882600   -2.27463500    1.24910900
 H                  5.91256200    0.29930600   -2.03561300
 C                 -2.09819300    2.49039200   -2.52758000
 O                 -1.74099800    2.95586900   -3.58172200
 O                 -3.33434000    2.08996400   -2.23612200
 C                 -4.26783400    2.16187600   -3.31818600
 H                 -5.21085500    1.79578800   -2.91442500
 H                 -4.37790700    3.19098200   -3.66821200
 H                 -3.93834400    1.52861600   -4.14527800
 C                 -0.03924500    3.41510400    0.73461100
 O                  0.32683400    4.62371900    0.29496900
 O                  0.05551600    3.05123400    1.88735300
 C                  0.77861800    5.54024500    1.29609600
 H                  0.96109800    6.47661800    0.77013400
 H                  0.01314600    5.67897000    2.06340200
 H                  1.69924700    5.18605800    1.76305900
 H                  2.14561000    1.20687000    1.85187300
 H                  1.43015400   -2.64965800   -0.80226800
 H                 -0.16670400   -3.53202900    0.47289000
 H                 -1.07992100    0.84961900    2.14449300
 C                  4.02670100    0.98638900    2.85780500
 H                  5.09493700    1.15371800    2.67927200
 H                  3.72959700    1.58221200    3.72703400
 H                  3.89233900   -0.06872300    3.11299200
 C                  3.35087400    2.88248700    1.34997400
 H                  2.95671700    3.44290000    2.20224600
 H                  4.39808600    3.17617200    1.22165000
 H                  2.80302300    3.18357700    0.45185000
 C                 -2.94713300    1.82211500    2.35993300
 H                 -3.89242300    1.75167600    2.90976200
 H                 -2.43683000    2.72816600    2.69711800
 H                 -3.17605500    1.93740400    1.29600800
 C                 -1.79752100    0.40430200    4.10479100
 H                 -2.73246200    0.16621500    4.62521500
 H                 -1.09330300   -0.41425000    4.28593900
 H                 -1.37872500    1.31198900    4.55113400
 C                  1.96043300   -2.68682600   -2.85215100
 H                  2.83077000   -2.76077400   -3.51315900
 H                  1.32039300   -3.55147700   -3.05435300
 H                  1.39927600   -1.78513400   -3.11344300
 C                  3.12177000   -3.94005500   -0.97812500
 H                  4.06317900   -4.02746500   -1.53218600
 H                  3.35969800   -3.94591200    0.09073500
 H                  2.51982500   -4.82892900   -1.19566200
 C                 -1.38462100   -5.23338600    0.85472900
 H                 -0.63828300   -5.92638500    0.45255600
 H                 -1.27740200   -5.21373200    1.94414800
 H                 -2.37337400   -5.64312200    0.62242900
 C                 -1.32862400   -3.86634400   -1.27929700
 H                 -2.33402400   -4.18038200   -1.58111600
 H                 -1.13782400   -2.87829000   -1.70887100
 H                 -0.61402200   -4.57646000   -1.70994000

83
1_1
# Electronic energy = -1829.155716 a.u,
# Free energy = -1828.529844 a.u.
 Au                -0.20956800   -0.65305400   -0.69440000
 H                  0.63798400   -0.49874000   -2.06841400
 C                 -1.49127700   -2.20697400   -0.89989300
 C                 -1.73953300   -1.74935600    0.28863400
 C                  0.79949700    0.94718000    0.16289400
 N                  2.07499100    0.95975600    0.60981400
 N                  0.39174300    2.23189100    0.25719400
 C                  2.46640000    2.23839200    0.97187900
 C                  2.86427900   -0.22459600    0.79808000
 C                  1.40413100    3.04328000    0.74661100
 C                 -0.92991500    2.68381700   -0.07444400
 H                  3.45005200    2.44354800    1.36150800
 C                  2.78613000   -0.87067700    2.03851500
 C                  3.65375500   -0.68670300   -0.26361400
 H                  1.26793300    4.10376700    0.88224800
 C                 -1.15822400    3.20121400   -1.35379200
 C                 -1.93322300    2.57111600    0.90231600
 C                  3.55471500   -2.02359600    2.20764100
 C                  1.90590100   -0.36022500    3.16889400
 C                  4.40625700   -1.83994500   -0.04154200
 C                  3.71520900    0.05396700   -1.58936100
 C                 -2.44450700    3.66660400   -1.63650000
 C                 -0.07461700    3.24518100   -2.41846600
 C                 -3.19919300    3.05016900    0.56905500
 C                 -1.64984100    1.95271700    2.26430900
 H                  3.51670800   -2.55592500    3.15343700
 C                  4.35774200   -2.50100300    1.18050600
 H                  1.38676000    0.53839700    2.82226700
 H                  5.03358700   -2.23123600   -0.83582400
 H                  2.82333000    0.68260700   -1.65991400
 H                 -2.65901700    4.07657300   -2.61887900
 C                 -3.45046300    3.60005500   -0.68373100
 H                 -4.00531500    2.98347800    1.29161000
 H                  4.94645600   -3.40094400    1.32989800
 H                 -4.44498200    3.96498900   -0.92143400
 C                 -1.95032500   -3.30312500   -1.76261500
 O                 -2.74177500   -4.15270900   -1.41282600
 O                 -1.39526100   -3.25867200   -2.97837800
 C                 -1.79951100   -4.29552200   -3.87016500
 H                 -1.26363600   -4.11048600   -4.80088100
 H                 -1.53362600   -5.27767900   -3.47047700
 H                 -2.87847100   -4.26201500   -4.04297400
 C                 -2.56691800   -2.04971700    1.45301000
 O                 -3.84177300   -1.67931600    1.25573100
 O                 -2.16348300   -2.55629600    2.47760500
 C                 -4.72730800   -1.94083700    2.34536400
 H                 -5.69440200   -1.54192100    2.03985300
 H                 -4.80480800   -3.01517300    2.52994100
 H                 -4.38433900   -1.44445400    3.25687100
 H                 -0.86880200    1.19850800    2.12635800
 H                  0.83327800    2.80140900   -2.00050200
 C                  3.68490400   -0.88944100   -2.79443000
 H                  3.59718900   -0.30763000   -3.71750100
 H                  4.59859000   -1.48881300   -2.87216200
 H                  2.82752500   -1.56608900   -2.73994000
 C                  4.94418700    0.97236300   -1.63040400
 H                  4.93234300    1.69306700   -0.80609300
 H                  5.87015300    0.39136400   -1.55441100
 H                  4.97306100    1.53422300   -2.56989100
 C                  0.83138400   -1.38469800    3.54714100
 H                  0.20853700   -1.65795000    2.69196500
 H                  1.27597100   -2.30344300    3.94508900
 H                  0.17335200   -0.97446000    4.32058100
 C                  2.74823900    0.04292700    4.38562800
 H                  3.49971000    0.79434200    4.12213500
 H                  2.10760300    0.46274300    5.16813800
 H                  3.27195100   -0.81953500    4.81203700
 C                 -2.86318800    1.22561300    2.85001900
 H                 -3.62524200    1.92497500    3.21196700
 H                 -3.32467400    0.56868200    2.10868500
 H                 -2.54960900    0.61561900    3.70267700
 C                 -1.12122700    3.00135400    3.25301200
 H                 -0.90214400    2.53513000    4.21956900
 H                 -0.20234200    3.47375500    2.89411600
 H                 -1.86523300    3.78896400    3.41681400
 C                 -0.46796200    2.40282800   -3.63806100
 H                 -1.35078200    2.81269000   -4.14088600
 H                  0.35150800    2.38481500   -4.36407600
 H                 -0.68544700    1.37083900   -3.34836100
 C                  0.25498900    4.68855100   -2.81806600
 H                 -0.60962200    5.18331200   -3.27394100
 H                  0.56229600    5.28392300   -1.95218500
 H                  1.07075600    4.70499600   -3.54809900

83
TS1_P_E
# Electronic energy = -1829.125894 a.u,
# Free energy = -1828.505976 a.u.
# Imaginary frequency = -837.97
 Au                -0.30143900   -0.41456000   -0.63994000
 H                 -0.54551400   -1.02687700   -2.17229400
 C                 -1.88695800   -1.67789200   -1.26104400
 C                 -2.26098200   -1.42541500   -0.04839100
 C                  1.02901800    0.77289500    0.30200100
 N                  2.20157500    0.41302700    0.87573700
 N                  0.92036300    2.10036500    0.54828300
 C                  2.82354000    1.50204400    1.46506200
 C                  2.66055800   -0.94445500    0.94499800
 C                  2.01650800    2.56657200    1.25747200
 C                 -0.21724700    2.88659800    0.16418400
 H                  3.77109100    1.41005400    1.97015800
 C                  2.23385900   -1.72870800    2.02651000
 C                  3.47769000   -1.43370800   -0.08178900
 H                  2.11517100    3.60367000    1.53379200
 C                 -0.16493500    3.59250600   -1.04285700
 C                 -1.34379300    2.87824000    1.00369300
 C                  2.67217700   -3.05269200    2.06810200
 C                  1.33290000   -1.18197400    3.12329900
 C                  3.88914200   -2.76420300    0.00732900
 C                  3.90266300   -0.57412200   -1.26082700
 C                 -1.28643700    4.34743000   -1.39328000
 C                  1.03603500    3.52176000   -1.97181200
 C                 -2.43555400    3.65015800    0.60891600
 C                 -1.36852600    2.07390400    2.29547400
 H                  2.36044200   -3.69182700    2.88879300
 C                  3.49223800   -3.56513100    1.07064100
 H                  1.06961900   -0.15157300    2.86735200
 H                  4.52160600   -3.17978500   -0.77162200
 H                  3.44688800    0.41288200   -1.14324500
 H                 -1.28507000    4.90468300   -2.32537000
 C                 -2.40575500    4.38096300   -0.57393300
 H                 -3.32745000    3.67203300    1.22593000
 H                  3.81871900   -4.59942600    1.11882800
 H                 -3.27008800    4.97052800   -0.86401300
 C                 -2.39763200   -2.55506400   -2.33376600
 O                 -3.40765100   -3.21189000   -2.20934600
 O                 -1.64016900   -2.54900400   -3.43332800
 C                 -2.09575400   -3.38951100   -4.49195800
 H                 -1.37205700   -3.26899900   -5.29773100
 H                 -2.13226300   -4.43307000   -4.16918200
 H                 -3.09006100   -3.08430900   -4.82793200
 C                 -3.23903300   -1.82363400    0.92840100
 O                 -4.34331700   -1.05067700    0.86342100
 O                 -3.07701500   -2.69495800    1.76140700
 C                 -5.31246700   -1.29589400    1.87914900
 H                 -6.10348500   -0.56366500    1.71493500
 H                 -5.71776000   -2.30795000    1.79924000
 H                 -4.87965600   -1.16397000    2.87466700
 H                 -0.69223900    1.22374100    2.16907900
 H                  1.81449500    2.93323900   -1.47836700
 C                  3.39037500   -1.15376300   -2.58463600
 H                  3.65285400   -0.48947700   -3.41477700
 H                  3.83156400   -2.13524700   -2.79009400
 H                  2.30207800   -1.26402700   -2.56757400
 C                  5.42405100   -0.38127600   -1.28402200
 H                  5.78386900    0.06241500   -0.34996800
 H                  5.94545600   -1.33441500   -1.42422600
 H                  5.71219500    0.28004200   -2.10774800
 C                  0.02251800   -1.96989400    3.22746100
 H                 -0.52182200   -1.98117400    2.27993800
 H                  0.19843700   -3.00884600    3.52598100
 H                 -0.62962700   -1.51724000    3.98174000
 C                  2.07028100   -1.14385900    4.46793700
 H                  2.99010800   -0.55335600    4.40436000
 H                  1.43279200   -0.69819000    5.23862200
 H                  2.34147300   -2.15157300    4.80119900
 C                 -2.74796500    1.48887400    2.61045300
 H                 -3.46030600    2.26030000    2.92399500
 H                 -3.16515600    0.96176800    1.74853000
 H                 -2.66175100    0.77376800    3.43482200
 C                 -0.84774200    2.91513200    3.46900500
 H                 -0.83520000    2.32054100    4.38868700
 H                  0.16983700    3.27499600    3.28787200
 H                 -1.48925300    3.78743000    3.63745900
 C                  0.67278300    2.79431100   -3.27277600
 H                 -0.09315700    3.34172700   -3.83304100
 H                  1.55518000    2.69964700   -3.91451300
 H                  0.29109000    1.78943800   -3.06799300
 C                  1.61982000    4.91168600   -2.25044100
 H                  0.90871800    5.54772300   -2.78833500
 H                  1.89114400    5.42372000   -1.32157900
 H                  2.52013700    4.82815300   -2.86780100

83
1_P_E
# Electronic energy = -1829.236816 a.u,
# Free energy = -1828.608341 a.u.
 Au                 0.33747800   -0.50726400   -0.02265200
 H                  1.02613500   -3.54844600   -0.75301600
 C                  1.93024500   -3.10214900   -0.35464100
 C                  1.90666000   -1.82207600    0.05981100
 C                 -1.09907300    0.94697700   -0.06903500
 N                 -0.85129800    2.27528500   -0.13696500
 N                 -2.44458000    0.85553300    0.00783600
 C                 -2.02487500    3.00622200   -0.09946800
 C                  0.47894200    2.81523300   -0.20880500
 C                 -3.03418300    2.10775900   -0.01070500
 C                 -3.13934200   -0.39298900    0.14503200
 H                 -2.02864600    4.08326900   -0.14322200
 C                  1.19021700    2.99297900    0.98557500
 C                  1.02505700    3.07237300   -1.47319000
 H                 -4.10294200    2.23593800    0.04380400
 C                 -3.49372600   -1.09242900   -1.01540200
 C                 -3.38462700   -0.87325800    1.43852400
 C                  2.49542700    3.47664900    0.88493300
 C                  0.59634600    2.66700200    2.34675600
 C                  2.33667200    3.54551700   -1.51930800
 C                  0.26086400    2.78576200   -2.75612000
 C                 -4.13586000   -2.32048000   -0.84935600
 C                 -3.15899500   -0.57750300   -2.40627300
 C                 -4.02798300   -2.10634800    1.54999500
 C                 -2.93187000   -0.12143500    2.68082200
 H                  3.07789200    3.63007500    1.78839300
 C                  3.06339400    3.74905700   -0.35302700
 H                 -0.37687600    2.19258500    2.19075400
 H                  2.80022900    3.74272000   -2.48089000
 H                 -0.78456700    2.59519000   -2.49562300
 H                 -4.42008800   -2.89710300   -1.72449400
 C                 -4.40187000   -2.82127400    0.41879400
 H                 -4.22685900   -2.51817600    2.53467100
 H                  4.08428400    4.11421000   -0.40985300
 H                 -4.89704400   -3.78135100    0.52708100
 C                  3.09916100   -1.18689600    0.68913800
 O                  3.34759400   -1.22128300    1.87713900
 O                  3.77289700   -0.42037100   -0.18397400
 C                  3.16114100   -3.92693100   -0.30237400
 O                  3.05708700   -5.25976800   -0.51397600
 O                  4.26856000   -3.47896900   -0.09718300
 C                  1.78857400   -5.88938300   -0.62939600
 H                  1.13921300   -5.65838200    0.22091400
 H                  1.28356500   -5.62066100   -1.56356700
 H                  1.99057300   -6.96181000   -0.63798500
 C                  4.84623900    0.32994500    0.37261800
 H                  5.25158000    0.92306300   -0.44772800
 H                  4.49062200    0.98743300    1.17083500
 H                  5.61732500   -0.33432800    0.77191100
 H                 -2.57366600    0.86512700    2.37209600
 H                 -2.75161300    0.43284800   -2.30711900
 C                 -4.40381200   -0.48239900   -3.29577000
 H                 -4.84109700   -1.46799100   -3.48720700
 H                 -5.17514800    0.14380400   -2.83635800
 H                 -4.14288400   -0.04464600   -4.26467600
 C                 -2.07289200   -1.44571700   -3.05513300
 H                 -2.42552900   -2.47225500   -3.20425200
 H                 -1.79236300   -1.04079700   -4.03287700
 H                 -1.17411300   -1.48474900   -2.43083200
 C                  0.80541800    1.51737000   -3.42719300
 H                  1.85166300    1.64914600   -3.72325400
 H                  0.75840700    0.65910000   -2.74933300
 H                  0.22596200    1.28055400   -4.32587000
 C                  0.27784600    3.97646900   -3.72088000
 H                 -0.35252500    3.76450000   -4.59046700
 H                 -0.09821000    4.88575900   -3.24141100
 H                  1.28684100    4.18381500   -4.09221100
 C                  1.46666700    1.66630500    3.11587400
 H                  1.66036200    0.76252200    2.53090100
 H                  2.43499500    2.10004900    3.38802200
 H                  0.96830200    1.36992200    4.04444500
 C                  0.36117200    3.94545700    3.16103400
 H                 -0.29621000    4.64233300    2.63087100
 H                 -0.10272900    3.70550000    4.12340400
 H                  1.30449100    4.46398100    3.36468000
 C                 -1.75559600   -0.84337700    3.35142600
 H                 -1.40471500   -0.27585500    4.21960200
 H                 -2.05063300   -1.83985000    3.69790100
 H                 -0.91573700   -0.96369300    2.65953300
 C                 -4.08393400    0.10403800    3.66661300
 H                 -4.92332500    0.61933400    3.18892000
 H                 -4.45780400   -0.83984100    4.07699200
 H                 -3.74422200    0.71555100    4.50865900

83
TS1_P_Z
# Electronic energy = -1829.135085 a.u,
# Free energy = -1828.515311 a.u.
# Imaginary frequency = -378.21
 Au                 0.41478600    0.56181500    0.24308600
 H                  1.10173500    2.05157900    0.49937200
 C                  1.42587600    3.63155100    0.15261800
 C                  0.43467500    4.26950900   -0.25882200
 C                 -0.38639900   -1.30344800   -0.10131400
 N                 -1.67209200   -1.72698300   -0.11798400
 N                  0.33716600   -2.41649600   -0.36268000
 C                 -1.74758900   -3.08679600   -0.37505600
 C                 -2.82552000   -0.90521800    0.12505100
 C                 -0.47713200   -3.52066100   -0.53654000
 C                  1.77131600   -2.43213000   -0.43716200
 H                 -2.69199600   -3.60425100   -0.42144800
 C                 -3.18138700   -0.62724100    1.45028500
 C                 -3.56569900   -0.45634200   -0.98129800
 H                 -0.07544800   -4.49739300   -0.75183300
 C                  2.37928800   -2.10177000   -1.65463600
 C                  2.49149500   -2.74036000    0.72465000
 C                 -4.34833700    0.11265900    1.65764600
 C                 -2.35359500   -1.09383400    2.63714800
 C                 -4.72629000    0.27143500   -0.71839500
 C                 -3.08200400   -0.69299900   -2.40496700
 C                  3.77422300   -2.10711300   -1.69258200
 C                  1.57780700   -1.71852400   -2.88853400
 C                  3.88339700   -2.72697700    0.63490500
 C                  1.80097000   -3.01982600    2.05053400
 H                 -4.65599000    0.34719800    2.67233900
 C                 -5.11880700    0.54551700    0.58793700
 H                 -1.49465000   -1.65459000    2.25874100
 H                 -5.32987100    0.63520600   -1.54268400
 H                 -2.54275100   -1.64616500   -2.42386700
 H                  4.28305400   -1.85071000   -2.61705700
 C                  4.51819700   -2.41723600   -0.56170000
 H                  0.51439600   -1.77590300   -2.63855600
 H                  4.47861300   -2.94705200    1.51575100
 H                  0.73070600   -3.14204100    1.85847800
 H                 -6.02686000    1.11227500    0.76994100
 H                  5.60268500   -2.40632400   -0.60958100
 C                 -1.80074400    0.10148200    3.42271400
 H                 -1.20776200    0.75745100    2.77695400
 H                 -2.60695000    0.69746700    3.86442700
 H                 -1.15635200   -0.24513400    4.23702300
 C                 -3.15587800   -2.03797500    3.54043000
 H                 -3.52612700   -2.90383700    2.98213200
 H                 -2.52713400   -2.40445600    4.35838900
 H                 -4.01868000   -1.53137000    3.98615200
 C                  1.96099600   -1.82543900    3.00086400
 H                  3.01523800   -1.65649200    3.24527900
 H                  1.57296100   -0.90546900    2.55105000
 H                  1.42112700   -2.00689200    3.93654700
 C                  2.29469700   -4.31798600    2.69861600
 H                  1.71701500   -4.53006100    3.60409100
 H                  2.18746600   -5.16984700    2.01958800
 H                  3.34774500   -4.25135500    2.99110300
 C                  1.83078300   -2.69378100   -4.04428700
 H                  1.59492600   -3.72333300   -3.75595500
 H                  1.20898400   -2.43080800   -4.90624000
 H                  2.87652500   -2.66762700   -4.36901700
 C                  1.86670200   -0.27024200   -3.30243700
 H                  1.66888100    0.42324200   -2.47856800
 H                  2.91157700   -0.14288400   -3.60553500
 H                  1.23463600    0.01701500   -4.14883900
 C                 -4.22000400   -0.79867100   -3.42354600
 H                 -3.81951600   -1.11781000   -4.39057600
 H                 -4.97869600   -1.52468400   -3.11422700
 H                 -4.71354400    0.16547800   -3.58437000
 C                 -2.09171100    0.40988100   -2.81142500
 H                 -2.56073800    1.39755400   -2.76760300
 H                 -1.22107300    0.43765100   -2.15009900
 H                 -1.73707400    0.24454700   -3.83444000
 C                  2.84944800    3.62655900    0.51630100
 C                 -0.91214800    3.89723900   -0.61129200
 O                  3.50987900    2.66170700    0.81860500
 O                 -1.28805100    3.64697900   -1.73836600
 O                 -1.68361900    3.79563600    0.48189100
 O                  3.32575200    4.87652800    0.46072600
 C                 -2.95433100    3.18178300    0.26449100
 H                 -2.82073900    2.16942700   -0.12214600
 H                 -3.43429400    3.14783000    1.24200700
 H                 -3.56087000    3.76217400   -0.43592300
 C                  4.71079800    5.00876300    0.78664600
 H                  4.93187900    6.07178800    0.69433700
 H                  4.90364500    4.66967000    1.80758300
 H                  5.32946900    4.43222900    0.09430200

83
1_P_Z
# Electronic energy = -1829.250779 a.u,
# Free energy = -1828.621636 a.u.
 Au                 0.13466500    0.79168300    0.26066700
 H                  0.05820000    4.80806700    1.01200600
 C                 -0.31204500    3.79144400    0.88756000
 C                  0.53185000    2.76582200    0.66822400
 C                 -0.08131400   -1.15712400   -0.30181500
 N                  0.95327500   -1.98283500   -0.59004400
 N                 -1.18348100   -1.88388100   -0.59960400
 C                  0.50913300   -3.20264900   -1.06689800
 C                  2.33189800   -1.61131200   -0.42978500
 C                 -0.84192300   -3.13953400   -1.07655500
 C                 -2.54109500   -1.43457400   -0.45675700
 H                  1.19068300   -3.98822000   -1.34976900
 C                  2.98571000   -0.99088100   -1.50240500
 C                  2.94667100   -1.85313400    0.80533600
 H                 -1.58943800   -3.85908300   -1.36834600
 C                 -3.24836100   -1.82489700    0.69146900
 C                 -3.10794900   -0.66427000   -1.47917600
 C                  4.32155100   -0.63266300   -1.31761100
 C                  2.28326600   -0.68068300   -2.81429000
 C                  4.28417800   -1.47827300    0.93902700
 C                  2.19220000   -2.44612000    1.98433700
 C                 -4.59152200   -1.45699700    0.77113400
 C                 -2.55797600   -2.55115200    1.83632200
 C                 -4.45633000   -0.32218000   -1.35122500
 C                 -2.31173300   -0.18081600   -2.67961800
 H                  4.85979800   -0.14626600   -2.12566700
 C                  4.96704200   -0.87989600   -0.11263100
 H                  1.24848600   -1.02642500   -2.73732500
 H                  4.79360200   -1.64580000    1.88329800
 H                  1.19958600   -2.74843700    1.63792400
 H                 -5.17626300   -1.74290700    1.63894200
 C                 -5.19410000   -0.72592400   -0.24762800
 H                 -1.71252300   -3.11000600    1.42267500
 H                 -4.93032800    0.27042600   -2.12797300
 H                 -1.28369100   -0.53807200   -2.57579100
 H                  6.00679100   -0.59280400    0.01185800
 H                 -6.24240800   -0.45456600   -0.16907600
 C                  2.23781400    0.83092600   -3.06954100
 H                  1.75848700    1.35635200   -2.23748500
 H                  3.24308400    1.24642200   -3.19779000
 H                  1.66905500    1.04499300   -3.98046800
 C                  2.93075800   -1.42856700   -3.98594500
 H                  2.93606400   -2.50984700   -3.81430500
 H                  2.38022800   -1.23401700   -4.91210200
 H                  3.96671300   -1.10890800   -4.14225800
 C                 -2.25725700    1.35236800   -2.70781400
 H                 -3.24815800    1.78411100   -2.88725700
 H                 -1.87774100    1.75078800   -1.76158100
 H                 -1.59438100    1.69357200   -3.50952800
 C                 -2.86720400   -0.74925300   -3.99034200
 H                 -2.25412000   -0.42109400   -4.83596500
 H                 -2.87235900   -1.84404500   -3.97896000
 H                 -3.89276600   -0.41017000   -4.17222300
 C                 -3.46095200   -3.56196400    2.54856800
 H                 -3.92394000   -4.25914800    1.84323100
 H                 -2.87186500   -4.14415600    3.26395300
 H                 -4.25863700   -3.07019000    3.11505500
 C                 -1.99194800   -1.52692900    2.83244200
 H                 -1.30601900   -0.82731100    2.34524000
 H                 -2.80089300   -0.94054100    3.28221300
 H                 -1.45154000   -2.03429100    3.63858800
 C                  2.88373100   -3.69760500    2.53675000
 H                  2.28126600   -4.14000500    3.33668200
 H                  3.02202400   -4.45392600    1.75751200
 H                  3.86769900   -3.46443400    2.95726200
 C                  1.99074000   -1.38775800    3.07690300
 H                  2.95172600   -1.04478900    3.47575800
 H                  1.45952000   -0.51402600    2.68699100
 H                  1.41035100   -1.80203700    3.90790700
 C                 -1.78791100    3.72115900    0.92160200
 C                  1.97408400    3.16938500    0.63996400
 O                 -2.50173600    4.70491400    0.90516500
 O                  2.42628000    4.20461000    0.19432400
 O                  2.76234600    2.21101600    1.16591900
 O                 -2.28079800    2.47277400    0.98012400
 C                  4.15795300    2.48394100    1.15407200
 H                  4.38389900    3.40737700    1.69455400
 H                  4.63049000    1.63395400    1.64630800
 H                  4.52716900    2.57467200    0.12860300
 C                 -3.69779300    2.35938300    0.97214300
 H                 -3.90796700    1.30111800    1.12214000
 H                 -4.14180200    2.95360900    1.77540100
 H                 -4.11094400    2.69193300    0.01551000

69
2_R
# Electronic energy = -1396.753065 a.u,
# Free energy = -1396.218808 a.u.
 Au                -0.00309300   -0.08159400    1.50072800
 C                  0.00056500   -0.05105400   -0.47270500
 N                  1.08886300   -0.04179400   -1.24838900
 C                  0.76874500    0.06713900   -2.67810200
 C                 -0.76077800   -0.07123100   -2.68394000
 N                 -1.08409800   -0.03589200   -1.25178700
 C                  2.43034600    0.04727500   -0.76600400
 C                  2.96296100    1.31266500   -0.47299500
 C                  4.27702800    1.37028800   -0.00509000
 H                  4.71577500    2.33432200    0.23613600
 C                  5.02569300    0.21170900    0.16535000
 H                  6.04403900    0.27608400    0.53679500
 C                  4.47430000   -1.02971700   -0.13062500
 H                  5.06510600   -1.92861800    0.01930800
 C                  3.16671500   -1.13657300   -0.60754100
 C                 -2.42970600   -0.01322600   -0.77447600
 C                 -3.08637100   -1.22831900   -0.52943300
 C                 -4.39788800   -1.17249400   -0.05369100
 H                 -4.92993000   -2.09610200    0.15596000
 C                 -5.02550100    0.04813200    0.16568100
 H                 -6.04390100    0.07218200    0.54171900
 C                 -4.35393200    1.23880200   -0.08872500
 H                 -4.85250600    2.18585700    0.09632800
 C                 -3.04280600    1.23259700   -0.56758400
 H                  1.26944100   -0.72417200   -3.24047600
 H                 -1.09697000   -1.01925800   -3.11541900
 F                 -0.00610500   -0.11352300    3.53980700
 C                 -2.30310900    2.53828100   -0.81265700
 H                 -1.34953300    2.29992700   -1.29345500
 C                 -3.07507700    3.46714100   -1.75665900
 H                 -3.30873400    2.96889900   -2.70311100
 H                 -4.01718700    3.80325500   -1.31055100
 H                 -2.47878000    4.35825800   -1.97885800
 C                 -1.98041400    3.23804200    0.51405600
 H                 -1.41221100    4.15671000    0.33309700
 H                 -2.89766700    3.50763600    1.04929600
 H                 -1.38634100    2.59005200    1.16734200
 C                 -2.40020900   -2.56823500   -0.73824700
 H                 -1.40683100   -2.37710700   -1.15418800
 C                 -3.16219800   -3.44213300   -1.74159700
 H                 -2.61406500   -4.37178800   -1.92708000
 H                 -4.15469200   -3.71126700   -1.36413800
 H                 -3.29407100   -2.92718600   -2.69878100
 C                 -2.20198600   -3.29815600    0.59626000
 H                 -3.16365600   -3.54190400    1.06089300
 H                 -1.65506100   -4.23419800    0.44067400
 H                 -1.63195600   -2.68299500    1.30080500
 C                  2.15178500    2.58923900   -0.63001200
 H                  1.15837000    2.31983600   -1.00084600
 C                  2.55518400   -2.49843300   -0.89299500
 H                  1.59649200   -2.33561300   -1.39417500
 C                  3.42789200   -3.34043300   -1.83033900
 H                  3.63672700   -2.80870300   -2.76434300
 H                  4.38609600   -3.59943000   -1.36752500
 H                  2.91795900   -4.27714000   -2.07834300
 C                  2.26548800   -3.24344300    0.41695900
 H                  1.77523800   -4.20141400    0.21282300
 H                  3.19190200   -3.44601100    0.96581500
 H                  1.60938200   -2.65528400    1.06784200
 C                  1.95529600    3.29034600    0.71989300
 H                  1.32225600    4.17573100    0.59983500
 H                  1.47661700    2.62334000    1.44454100
 H                  2.91234600    3.61674000    1.14119500
 C                  2.78917000    3.53235800   -1.65757800
 H                  2.15943000    4.41626100   -1.80361400
 H                  3.77453800    3.87595300   -1.32405500
 H                  2.91545800    3.03909900   -2.62690000
 H                 -1.26022200    0.74905900   -3.20464300
 H                  1.10595300    1.03700800   -3.05764700

17
PhCCMe
# Electronic energy = -347.612660 a.u,
# Free energy = -347.507247 a.u.
 C                  1.39398300    0.00039200   -0.00002800
 C                  2.60412100    0.00024000   -0.00019000
 C                 -0.04170000    0.00021100    0.00003900
 C                 -0.75155000   -1.21026700    0.00005800
 C                 -0.75196700    1.21044700    0.00004600
 C                 -2.14217600   -1.20625500    0.00000300
 H                 -0.20546100   -2.14832100    0.00012800
 C                 -2.14258900    1.20594800   -0.00000100
 H                 -0.20621900    2.14869900    0.00011400
 C                 -2.84110000   -0.00027600   -0.00003700
 H                 -2.68190700   -2.14826400    0.00000900
 H                 -2.68264800    2.14776900    0.00000800
 H                 -3.92678600   -0.00046200   -0.00006400
 C                  4.06373500   -0.00016200   -0.00005100
 H                  4.45327900   -0.13234400    1.01434000
 H                  4.45246500   -0.81303700   -0.62110500
 H                  4.45273900    0.94429500   -0.39246200

86
TS2_1
# Electronic energy = -1744.359643 a.u,
# Free energy = -1743.693345 a.u.
# Imaginary frequency = -45.51
 Au                 0.20770979   -0.29844629    0.86338520
 C                  0.26538779   -2.42193229    2.00245920
 C                 -0.91294521   -2.28022829    1.70443420
 C                  0.55659479    0.82541771   -0.75857580
 N                  1.72373879    0.85314671   -1.41474880
 N                 -0.30021721    1.64431071   -1.37587980
 C                  1.65882079    1.65276971   -2.64589880
 C                  2.81278479   -0.02520129   -1.12579880
 C                  0.32650479    2.39280371   -2.47448980
 C                 -1.65055521    1.85712771   -0.96387180
 H                  2.51494979    2.32687571   -2.71326280
 C                  3.87384579    0.46024171   -0.34654880
 C                  2.77679679   -1.34302929   -1.61286080
 H                 -0.29881221    2.36094171   -3.36907580
 C                 -2.65689521    1.09476971   -1.57938680
 C                 -1.92403321    2.80143171    0.03667220
 C                  4.91819679   -0.41683929   -0.04741680
 C                  3.87124679    1.87660071    0.20351820
 C                  3.84859079   -2.18035229   -1.29616780
 C                  1.62486279   -1.86753929   -2.45696680
 C                 -3.96956621    1.28133071   -1.14511780
 C                 -2.33245221    0.06847971   -2.65391480
 C                 -3.25408721    2.95714171    0.43479820
 C                 -0.83073421    3.64435171    0.67206520
 H                  5.74501679   -0.07524829    0.56834020
 C                  4.90781179   -1.72402229   -0.51940280
 H                  3.85270579   -3.20400129   -1.65965080
 H                 -4.76914721    0.69174171   -1.58329580
 C                 -4.26589121    2.20340071   -0.14685480
 H                 -3.49788821    3.67647471    1.21131820
 H                  5.72858479   -2.39281129   -0.27802880
 H                 -5.29332221    2.33378971    0.18014720
 C                 -2.31682121   -2.32593429    1.38145220
 C                 -2.85172921   -3.49895129    0.83093320
 C                 -3.14304321   -1.21310029    1.58638020
 C                 -4.20020021   -3.55631329    0.49759320
 H                 -2.20531721   -4.35444729    0.66375520
 C                 -4.48990221   -1.28073829    1.24961020
 H                 -2.72246421   -0.30146029    1.99960420
 C                 -5.02122821   -2.44885929    0.70577020
 H                 -4.60986221   -4.46654129    0.07109020
 H                 -5.12362921   -0.41441629    1.40818620
 H                 -6.07340421   -2.49600829    0.44261620
 C                  1.62224779   -2.74707729    2.44374220
 H                  2.30268379   -2.81070529    1.58920320
 H                  1.98776279   -1.97449329    3.12387720
 H                  1.61915779   -3.70923529    2.96438420
 H                  0.46373579    3.43740471   -2.17445580
 H                  1.66016779    0.98821671   -3.51724780
 F                  0.41271479    0.27651671    3.18304020
 H                  0.85071079   -1.09578229   -2.49751580
 H                  3.05720079    2.42080871   -0.28385980
 H                  0.12626979    3.33753671    0.24050720
 H                 -1.31204321    0.25763671   -3.00092080
 C                  5.17546679    2.61992371   -0.10547580
 H                  5.38758479    2.62337271   -1.17970680
 H                  5.10341979    3.65949571    0.23069020
 H                  6.03108679    2.16723371    0.40693520
 C                  3.57781079    1.86653671    1.70951420
 H                  2.62161479    1.37876771    1.92524920
 H                  4.36181179    1.33147671    2.25729920
 H                  3.53197879    2.88988071    2.09731620
 C                 -0.74190621    3.41182271    2.18467420
 H                  0.07693279    4.00457571    2.60691520
 H                 -1.66628121    3.71529971    2.68889220
 H                 -0.54907021    2.35913171    2.41859920
 C                 -1.03083621    5.13055071    0.34699620
 H                 -1.07787421    5.30096471   -0.73377880
 H                 -1.95892221    5.51098171    0.78821220
 H                 -0.20238421    5.72239971    0.75027220
 C                 -2.35628921   -1.35055529   -2.07236580
 H                 -3.34253421   -1.58867529   -1.65899380
 H                 -2.12534721   -2.08658629   -2.85045480
 H                 -1.62014821   -1.45631329   -1.27036580
 C                 -3.25778621    0.18521671   -3.86974780
 H                 -4.28978221   -0.08538429   -3.62293080
 H                 -3.26150821    1.20331371   -4.27242080
 H                 -2.92194921   -0.49288629   -4.66114480
 C                  0.98334279   -3.11325329   -1.83407380
 H                  0.12495479   -3.43458629   -2.43303380
 H                  1.68927679   -3.94958229   -1.79009280
 H                  0.63024379   -2.90980029   -0.81831780
 C                  2.08311379   -2.14391129   -3.89480680
 H                  2.83208179   -2.94324429   -3.92257180
 H                  1.23431279   -2.45721029   -4.51191280
 H                  2.52679479   -1.25292729   -4.35098880

86
2_1
# Electronic energy = -1744.366923 a.u,
# Free energy = -1743.703405 a.u.
 Au                -0.05942700   -0.15466000   -0.87945300
 C                 -0.63181000    0.33546000    1.00066100
 N                 -1.83528100    0.11042600    1.52605600
 C                 -1.89798400    0.47364600    2.95064600
 C                 -0.57228500    1.22356600    3.15312900
 N                  0.14633300    0.92501400    1.90503400
 C                 -2.85671900   -0.64924400    0.87387300
 C                 -3.87539000    0.04334500    0.20059300
 C                 -4.84778900   -0.71270800   -0.45569700
 H                 -5.64165500   -0.21195800   -1.00054900
 C                 -4.80707500   -2.10263000   -0.43044400
 H                 -5.57252800   -2.67393400   -0.94699100
 C                 -3.78924300   -2.76376700    0.24567300
 H                 -3.76580400   -3.84978100    0.25311700
 C                 -2.78847100   -2.05096700    0.90990800
 C                  1.49570500    1.33138700    1.66457400
 C                  2.52838400    0.44357700    2.00539600
 C                  3.83992100    0.84606800    1.75017800
 H                  4.66127500    0.17602900    1.98602700
 C                  4.10726300    2.08629600    1.18112500
 H                  5.13420400    2.38225800    0.98838300
 C                  3.06612600    2.94395100    0.84656700
 H                  3.28624800    3.90463600    0.39002400
 C                  1.73689600    2.58434600    1.08098300
 H                 -1.96244600   -0.43704200    3.55535500
 H                 -0.00554300    0.86514200    4.01474900
 C                  0.05763500   -0.60608200   -3.06951000
 C                  1.17881400   -0.82954700   -2.60313600
 F                 -1.51691700    2.70224700   -4.22849300
 C                  0.60922000    3.51843900    0.67422200
 C                  2.24045000   -0.93668000    2.57350000
 C                 -3.87340100    1.56156300    0.12364400
 C                 -1.66872300   -2.79622800    1.62089500
 C                  2.52798300   -1.20109900   -2.24034400
 C                  2.91469500   -2.54588700   -2.30478700
 C                  3.43038200   -0.23066600   -1.78559400
 C                  4.20186700   -2.91103200   -1.92729800
 H                  2.20479700   -3.29243200   -2.64549700
 C                  4.71498900   -0.60693100   -1.41260100
 H                  3.11653100    0.80632800   -1.71814600
 C                  5.10254300   -1.94405600   -1.48307700
 H                  4.50137200   -3.95287000   -1.97808800
 H                  5.41171400    0.14604000   -1.05929100
 H                  6.10627300   -2.23367400   -1.18803300
 C                 -1.12754900   -0.36401700   -3.89793300
 H                 -0.95801600   -0.79655000   -4.88880400
 H                 -2.01239000   -0.82841300   -3.45513200
 H                 -1.29955100    0.72182200   -4.00023200
 H                 -0.71150200    2.30565800    3.24361600
 H                 -2.77392600    1.09379200    3.14966900
 H                 -0.33903600    3.05404000    0.95967500
 H                 -3.26245300    1.93553800    0.95149600
 H                 -0.97542800   -2.06108500    2.04070800
 H                  1.18200500   -0.97337100    2.84954200
 C                 -5.27061200    2.17125100    0.27305300
 H                 -5.91016500    1.94134900   -0.58540200
 H                 -5.77150900    1.81171700    1.17776700
 H                 -5.19349900    3.26132900    0.33623100
 C                 -3.20989800    2.01999600   -1.18335500
 H                 -3.76624700    1.65308700   -2.05250900
 H                 -3.17626100    3.11267700   -1.23893800
 H                 -2.18374300    1.64622200   -1.26310200
 C                  0.58208000    3.71327200   -0.84713400
 H                 -0.27154900    4.33290400   -1.13842100
 H                  1.49377900    4.20820400   -1.19928100
 H                  0.49419700    2.75523700   -1.37048400
 C                  0.70261800    4.86338200    1.40472900
 H                  0.70661300    4.72756500    2.49119900
 H                  1.61436400    5.40423900    1.12877500
 H                 -0.15174500    5.49573500    1.14234000
 C                 -2.21226800   -3.63358500    2.78512900
 H                 -2.76820800   -3.01326700    3.49555900
 H                 -2.88526500   -4.42013500    2.42676200
 H                 -1.38965000   -4.11610100    3.32323600
 C                 -0.86700800   -3.66426600    0.64240600
 H                 -0.03141800   -4.14654100    1.15992300
 H                 -1.48979300   -4.45209800    0.20540900
 H                 -0.45868800   -3.06248700   -0.17695300
 C                  3.05605200   -1.22700700    3.83772700
 H                  2.75636500   -2.18969300    4.26457900
 H                  4.12869700   -1.28117500    3.62407200
 H                  2.90100300   -0.45419200    4.59746900
 C                  2.47071500   -2.01337200    1.50366500
 H                  3.51097900   -2.01081200    1.16037800
 H                  2.24724100   -3.00706400    1.90639800
 H                  1.83133200   -1.84567800    0.63077700

86
TS2_P_Me_Z
# Electronic energy = -1744.336362 a.u,
# Free energy = -1743.672366 a.u.
# Imaginary frequency = -190.57
 Au                 0.01324200   -0.57043100   -0.68436200
 C                 -0.72599400    0.87661300    0.51681400
 N                 -1.95069200    0.94359400    1.04769400
 C                 -2.05638900    1.99544700    2.07098200
 C                 -0.79771800    2.82519800    1.80070700
 N                 -0.00314300    1.90186100    0.97902900
 C                 -2.95059700   -0.06471500    0.88712300
 C                 -3.99124700    0.17824100   -0.02424200
 C                 -4.95699500   -0.81534200   -0.18485500
 H                 -5.76906200   -0.66981000   -0.88975900
 C                 -4.88664800   -2.00059300    0.54035400
 H                 -5.64537400   -2.76460500    0.39934300
 C                 -3.85089500   -2.21324500    1.44048800
 H                 -3.80821200   -3.14275700    2.00109400
 C                 -2.85885100   -1.24868800    1.63395200
 C                  1.34129500    2.18111800    0.58587600
 C                  2.38242500    1.74076900    1.41922700
 C                  3.69178200    2.00595800    1.01655600
 H                  4.52096700    1.66466800    1.62862500
 C                  3.95026400    2.68358900   -0.17014000
 H                  4.97620200    2.87750300   -0.46907500
 C                  2.90221000    3.10526100   -0.97944900
 H                  3.11574300    3.62617700   -1.90854700
 C                  1.57473300    2.86506300   -0.61677500
 H                 -2.04763100    1.53537900    3.06588300
 H                 -0.25799300    3.09533000    2.71029000
 C                  0.58348100   -2.76229300   -2.32546000
 C                  1.28680300   -2.05997500   -1.56454900
 F                 -1.36172800   -1.76649600   -2.70672000
 C                  0.44157300    3.31574800   -1.52461100
 C                  2.10316500    0.94582800    2.68531800
 H                  1.04310000    1.06762200    2.92863000
 C                 -4.02039200    1.45795400   -0.84665200
 H                 -3.49107000    2.22910200   -0.27761500
 C                 -1.73696600   -1.50128200    2.63000200
 H                 -1.03614400   -0.66293200    2.58010200
 C                  2.64482200   -2.08891200   -0.99383300
 C                  3.09382400   -3.23134300   -0.32046000
 C                  3.48633900   -0.97492700   -1.09090000
 C                  4.36924400   -3.25997400    0.23583500
 H                  2.43517400   -4.08929200   -0.22754600
 C                  4.76843100   -1.01906300   -0.55298500
 H                  3.13104100   -0.07467200   -1.58345000
 C                  5.21393600   -2.15813200    0.11494100
 H                  4.70461800   -4.14939600    0.76079100
 H                  5.41452000   -0.15132000   -0.64313100
 H                  6.21084400   -2.18496600    0.54400200
 C                  0.13162800   -3.83683300   -3.19169700
 H                  0.96299100   -4.55434900   -3.23382200
 H                 -0.74433400   -4.34128000   -2.78089400
 H                 -0.09149200   -3.48397900   -4.19886700
 H                 -1.01044600    3.73541600    1.22851100
 H                 -2.98007600    2.56414000    1.95140100
 H                 -0.50550200    3.04290900   -1.05049300
 C                 -2.27932800   -1.56321500    4.06360500
 H                 -1.45746300   -1.68548600    4.77713300
 H                 -2.82403900   -0.64954400    4.32335800
 H                 -2.96313800   -2.40969600    4.19121600
 C                 -0.94642600   -2.76865900    2.28277200
 H                 -1.57164400   -3.66456400    2.36147400
 H                 -0.55262900   -2.71877800    1.26205500
 H                 -0.10204500   -2.88813600    2.96979100
 C                  2.91081200    1.44891900    3.88618200
 H                  2.76192600    2.52160900    4.04698700
 H                  2.59795700    0.92202600    4.79357300
 H                  3.98378900    1.27052200    3.75869800
 C                  2.34446700   -0.55125000    2.44397100
 H                  1.70989000   -0.92600400    1.63475800
 H                  3.38740900   -0.74128400    2.16758500
 H                  2.12121400   -1.12398900    3.35087300
 C                  0.49620900    2.59212300   -2.87585100
 H                 -0.35533800    2.88407500   -3.49912200
 H                  1.41370600    2.83928600   -3.42134100
 H                  0.46168100    1.50529600   -2.74230100
 C                  0.44408800    4.83816300   -1.70883500
 H                  0.39007100    5.35614000   -0.74571800
 H                  1.35053200    5.17616400   -2.22293100
 H                 -0.41600100    5.14799800   -2.31160500
 C                 -5.43752800    1.97700300   -1.10632100
 H                 -6.00883000    2.07252700   -0.17721800
 H                 -5.38940800    2.96341900   -1.57883500
 H                 -5.99438300    1.32065800   -1.78324200
 C                 -3.26040400    1.26324600   -2.16718700
 H                 -2.23068200    0.93756800   -1.99326000
 H                 -3.74718200    0.49937900   -2.78272400
 H                 -3.23790100    2.19945800   -2.73611900

86
2_P_Me_Z
# Electronic energy = -1744.393510 a.u,
# Free energy = -1743.727470 a.u.
 Au                -0.12315100   -0.68694600   -0.37408900
 C                  0.86510200    0.94573400    0.36225500
 N                  2.14810800    1.04360400    0.72254600
 C                  2.52190000    2.40459500    1.13487200
 C                  1.15300800    3.08578800    1.26584800
 N                  0.26773400    2.11719800    0.60602200
 C                  3.11339800    0.01189300    0.51450700
 C                  3.42982800   -0.83156300    1.59164100
 C                  4.35754700   -1.84992500    1.36914000
 H                  4.61344400   -2.53028400    2.17558600
 C                  4.95090500   -2.01312700    0.12181200
 H                  5.66859600   -2.81304800   -0.03417900
 C                  4.62454900   -1.16250500   -0.92697500
 H                  5.08984500   -1.30411000   -1.89842900
 C                  3.69795100   -0.13183400   -0.75291200
 C                 -1.11747200    2.37123900    0.36470000
 C                 -1.48089500    2.95360300   -0.86044700
 C                 -2.83822200    3.17224900   -1.10173100
 H                 -3.15236400    3.60659300   -2.04623100
 C                 -3.79477200    2.82797300   -0.15294200
 H                 -4.84693000    3.00276100   -0.35766900
 C                 -3.41054800    2.25107200    1.05119600
 H                 -4.16751200    1.97146500    1.77817300
 C                 -2.06471400    2.00957900    1.33526400
 H                  3.14655000    2.86372200    0.36040400
 H                  1.10840000    4.05413900    0.76280600
 C                 -0.97333700   -3.29073000   -1.73497700
 C                 -1.32741700   -2.24005900   -0.99754400
 F                  0.35052400   -3.39376900   -2.14342700
 C                 -1.67134100    1.34949700    2.64689700
 C                 -0.44382400    3.27727500   -1.92404800
 C                  2.73600300   -0.68295900    2.93671900
 H                  2.29939500    0.31951700    2.97704500
 C                  3.33792800    0.77553900   -1.91900600
 H                  2.59787800    1.50184900   -1.57067400
 C                 -2.72994500   -2.13587400   -0.50486600
 C                 -3.51120000   -1.00914700   -0.80815000
 C                 -3.27946800   -3.10126500    0.35147900
 C                 -4.79475300   -0.86428200   -0.29279300
 H                 -3.09619500   -0.23188500   -1.44502200
 C                 -4.56210900   -2.95331400    0.87567500
 H                 -2.68255700   -3.96873400    0.62016800
 C                 -5.32799700   -1.83507100    0.55477800
 H                 -5.37621200    0.01795600   -0.54506400
 H                 -4.96084200   -3.71346600    1.54177300
 H                 -6.32609100   -1.71674100    0.96599400
 C                 -1.74281700   -4.44733400   -2.28121100
 H                 -2.80407200   -4.35178400   -2.04706800
 H                 -1.62726800   -4.49864500   -3.36971600
 H                 -1.37747900   -5.39303300   -1.86498900
 H                  0.84614800    3.21459200    2.30954800
 H                  3.08086500    2.38524900    2.07257700
 H                  0.54502700    3.19978900   -1.46242600
 H                 -0.58386200    1.23038000    2.65462700
 C                 -0.58741200    4.70275900   -2.46764000
 H                 -1.52722500    4.83680000   -3.01368300
 H                 -0.55703200    5.44166400   -1.66028600
 H                  0.22994600    4.92348800   -3.16206200
 C                 -0.49957300    2.24146300   -3.05533000
 H                 -1.47005300    2.27055300   -3.56368000
 H                  0.27896700    2.44275900   -3.79912800
 H                 -0.35226900    1.22724000   -2.66820100
 C                  4.55920500    1.56089800   -2.41257400
 H                  4.26812300    2.25497200   -3.20812600
 H                  5.01391200    2.14114700   -1.60295500
 H                  5.32553100    0.89122900   -2.81831500
 C                  2.68903100   -0.01837100   -3.05944200
 H                  3.38450600   -0.75409600   -3.47790400
 H                  1.80032000   -0.55353600   -2.70868600
 H                  2.38670700    0.65544700   -3.86804900
 C                  1.58135300   -1.68818300    3.05433400
 H                  0.86448500   -1.56543100    2.23505900
 H                  1.95794900   -2.71669200    3.01932300
 H                  1.04818500   -1.55220900    4.00161800
 C                  3.69976100   -0.81019600    4.12072400
 H                  4.54177200   -0.11670000    4.02736700
 H                  3.17467300   -0.58412600    5.05453000
 H                  4.10339500   -1.82409800    4.21112000
 C                 -2.28369000   -0.05205600    2.76972700
 H                 -1.94565600   -0.53273800    3.69400300
 H                 -3.37802300   -0.01038400    2.79296500
 H                 -1.99084200   -0.68548900    1.92682700
 C                 -2.05037100    2.22765900    3.84594000
 H                 -1.60143500    3.22343000    3.76879100
 H                 -3.13644300    2.35275500    3.91848300
 H                 -1.70448500    1.76863700    4.77813300

86
TS_2_P_Ph_Z
# Electronic energy = -1744.327637 a.u,
# Free energy = -1743.664017 a.u.
# Imaginary frequency = -184.58
 Au                 0.35798200   -0.40737800   -0.33491300
 C                 -1.31696000    0.49308200    0.36859000
 N                 -1.49012500    1.80136900    0.57434200
 C                 -2.87820000    2.14580300    0.91435500
 C                 -3.51445300    0.76512800    1.12703400
 N                 -2.46485900   -0.13713400    0.63413800
 C                 -0.52418200    2.80768500    0.26730000
 C                  0.24026300    3.34294200    1.31427300
 C                  1.17068700    4.33539600    1.00071400
 H                  1.78654900    4.75859700    1.78906900
 C                  1.32550300    4.77946000   -0.30689900
 H                  2.05445200    5.55188000   -0.53327600
 C                  0.55569200    4.23364700   -1.32765600
 H                  0.68860800    4.58571800   -2.34673900
 C                 -0.38410600    3.23552200   -1.06358200
 C                 -2.67361600   -1.53781100    0.44995800
 C                 -3.15289200   -1.98134200   -0.79381700
 C                 -3.31891600   -3.35539100   -0.97362800
 H                 -3.67313900   -3.73173000   -1.92890600
 C                 -3.02638500   -4.24904400    0.05083100
 H                 -3.15745100   -5.31524200   -0.10844600
 C                 -2.56337000   -3.78409500    1.27574300
 H                 -2.33251500   -4.49218400    2.06646900
 C                 -2.37893400   -2.41809800    1.50134900
 H                 -3.33203500    2.69651000    0.08344900
 H                 -4.43514800    0.62761800    0.55546400
 C                  2.97838600   -1.35467300   -0.83879000
 C                  1.86943100   -1.41450600   -1.43067900
 F                  2.67339200   -0.47486900    1.24779500
 C                 -1.84152900   -1.92481200    2.83445900
 H                 -1.84450900   -0.83134100    2.81514600
 C                 -3.44703800   -1.01529800   -1.93127600
 H                 -3.38526700    0.00285100   -1.53530400
 C                  0.10050600    2.84243400    2.74162000
 H                 -0.73124900    2.13276600    2.76658200
 C                 -1.20967400    2.64880600   -2.19873500
 H                 -3.71924600    0.55407100    2.18167600
 H                 -2.90838200    2.77041200    1.80975200
 H                 -1.83062600    1.84509000   -1.79191500
 C                  4.36460100   -1.40732400   -0.51769500
 C                  4.89234600   -2.51876600    0.15798300
 C                  5.21785800   -0.38766700   -0.96707100
 C                  6.25968200   -2.60477100    0.37907800
 H                  4.22189800   -3.29779300    0.50484700
 C                  6.58465400   -0.48079200   -0.73751200
 H                  4.79756000    0.46774600   -1.48555600
 C                  7.10429600   -1.58676300   -0.06596500
 H                  6.67020900   -3.46308000    0.90100100
 H                  7.24563500    0.30825500   -1.08124000
 H                  8.17302100   -1.65646400    0.11250700
 C                  1.47438400   -2.00739500   -2.76105000
 H                  2.31896300   -2.49913700   -3.25108300
 H                  0.66869000   -2.73279500   -2.62283500
 H                  1.09198700   -1.22111100   -3.41775600
 C                 -0.23079200    3.98072700    3.71373400
 H                 -1.13605500    4.51685400    3.40964800
 H                 -0.39322300    3.58205100    4.72069700
 H                  0.58682400    4.70736800    3.77378600
 C                  1.36166700    2.08394400    3.17395800
 H                  1.59371900    1.26217800    2.48707500
 H                  2.22966800    2.75290400    3.20268100
 H                  1.22731400    1.66703800    4.17834500
 C                 -2.73010500   -2.36980000    4.00225400
 H                 -2.36379000   -1.93942600    4.94008900
 H                 -3.76662800   -2.04643300    3.86065900
 H                 -2.72883100   -3.45946200    4.11520800
 C                 -0.38845000   -2.37148200    3.03809200
 H                 -0.31225500   -3.46405700    3.07356000
 H                  0.25336700   -2.00988200    2.22778400
 H                  0.00351200   -1.97420900    3.98025600
 C                 -2.38801900   -1.13421100   -3.03508200
 H                 -1.38785700   -0.92896500   -2.63917200
 H                 -2.38255100   -2.14066000   -3.46858700
 H                 -2.59298700   -0.41978400   -3.83979000
 C                 -4.85985400   -1.20339300   -2.49557200
 H                 -5.61700200   -1.12540400   -1.70868900
 H                 -5.06938800   -0.43517100   -3.24725000
 H                 -4.97557900   -2.17883700   -2.97995100
 C                 -0.31479000    2.02568500   -3.27710000
 H                 -0.92648200    1.54830100   -4.04965000
 H                  0.30940200    2.78202600   -3.76501500
 H                  0.34647300    1.26681900   -2.84543900
 C                 -2.14976800    3.70070100   -2.80045600
 H                 -2.80448700    4.13333400   -2.03686400
 H                 -1.58502300    4.51862200   -3.26147500
 H                 -2.77990100    3.25006400   -3.57475200

86
2_P_Ph_Z
# Electronic energy = -1744.381560 a.u,
# Free energy = -1743.715654 a.u.
 Au                -0.41282600   -0.19442400   -0.23510100
 C                  1.56354200    0.22468300    0.14081100
 N                  2.53206400   -0.68758500    0.27978000
 C                  3.82405400   -0.09515800    0.65376200
 C                  3.57707100    1.39132800    0.37715000
 N                  2.11126500    1.43804600    0.27127000
 C                  2.30052800   -2.09630300    0.30954200
 C                  1.85874000   -2.69318300    1.49996900
 C                  1.62824800   -4.07086500    1.48770600
 H                  1.28074600   -4.56196800    2.39225700
 C                  1.82861400   -4.81769200    0.33349700
 H                  1.63807200   -5.88676700    0.34156500
 C                  2.26605400   -4.20199200   -0.83468100
 H                  2.40727300   -4.79708000   -1.73160700
 C                  2.51493500   -2.82945000   -0.86876300
 C                  1.40202100    2.66108500    0.06921600
 C                  1.18830600    3.12225800   -1.23829900
 C                  0.48079700    4.31636000   -1.39712900
 H                  0.29551800    4.69798800   -2.39723400
 C                  0.00697300    5.01649000   -0.29506600
 H                 -0.54636800    5.93984700   -0.43827600
 C                  0.23397800    4.53914900    0.99190900
 H                 -0.15047500    5.09396600    1.84188900
 C                  0.94034800    3.35420000    1.20024100
 H                  4.63244500   -0.51562200    0.05241900
 H                  4.02288400    1.72083600   -0.56840700
 C                 -3.39768900   -0.25564100    0.07341300
 C                 -2.37189600   -0.66449300   -0.67514800
 F                 -3.12655800    0.47635300    1.23050100
 C                  1.15081300    2.79482800    2.59911700
 H                  2.01311700    2.12149700    2.56105100
 C                  1.46085200    3.87650000    3.63808500
 H                  2.29714900    4.50883300    3.32282600
 H                  0.59687000    4.52293300    3.82455800
 H                  1.72813100    3.40926600    4.59144500
 C                 -0.06246700    1.95581900    3.02597000
 H                  0.10258300    1.51887200    4.01695700
 H                 -0.96479200    2.57598100    3.07218000
 H                 -0.25332200    1.14341000    2.31724900
 C                  1.68859100    2.36463900   -2.45857000
 H                  2.18553200    1.45237600   -2.11574800
 C                  2.72146200    3.18914700   -3.23695300
 H                  3.11624200    2.60893300   -4.07769700
 H                  2.27495300    4.10389000   -3.64225300
 H                  3.56202400    3.47981900   -2.59826300
 C                  0.52784800    1.93303600   -3.36316500
 H                  0.00252600    2.79951800   -3.77938300
 H                  0.90120200    1.33355000   -4.20010500
 H                 -0.19834700    1.33072000   -2.80698800
 C                  1.61470900   -1.88969200    2.76806200
 H                  1.82953100   -0.83851100    2.55449400
 C                  2.94015600   -2.13917100   -2.15562000
 H                  3.37026700   -1.16971300   -1.88537900
 C                  4.01125000   -2.91890900   -2.92450100
 H                  4.87287300   -3.14801700   -2.28917700
 H                  3.62250300   -3.86223600   -3.32235600
 H                  4.36367400   -2.32726700   -3.77566600
 C                  1.71708400   -1.86266900   -3.04216200
 H                  2.01412700   -1.32693800   -3.95036100
 H                  1.23562900   -2.80050200   -3.34190500
 H                  0.97296000   -1.25774500   -2.51218300
 C                  0.14670600   -1.96970600    3.20485300
 H                 -0.02284800   -1.33870600    4.08359100
 H                 -0.52013300   -1.62807600    2.40600300
 H                 -0.13483800   -2.99506400    3.46853900
 C                  2.55430500   -2.33441600    3.89580600
 H                  2.40975400   -1.70599800    4.78094700
 H                  2.36048000   -3.37248800    4.18768700
 H                  3.60386400   -2.26067500    3.59249300
 H                  3.93010200    2.04207300    1.17948600
 H                  4.02695000   -0.29606200    1.71202700
 C                 -4.85954100   -0.43845400   -0.06212700
 C                 -5.50092400   -0.21821600   -1.28726400
 C                 -5.63277400   -0.82402900    1.04232200
 C                 -6.87533600   -0.40465400   -1.41246700
 H                 -4.92017300    0.11613800   -2.14112000
 C                 -7.00610800   -1.00367700    0.91730200
 H                 -5.15053700   -0.99023000    2.00083700
 C                 -7.63189100   -0.79929400   -0.31196900
 H                 -7.35650100   -0.22862000   -2.36997300
 H                 -7.58980200   -1.30746500    1.78125000
 H                 -8.70408000   -0.94117100   -0.40882400
 C                 -2.62564300   -1.52588600   -1.89778700
 H                 -2.43720400   -0.95871000   -2.81813500
 H                 -1.93081600   -2.37276800   -1.91437000
 H                 -3.64304000   -1.92877600   -1.95758000

86
2_2
# Electronic energy = -1744.364730 a.u,
# Free energy = -1743.705803 a.u.
 Au                 0.06351100    0.72617000   -0.05180700
 C                  0.51784300    2.90011900   -0.12704600
 C                  1.60144900    2.30717400   -0.05887400
 C                 -0.94804800   -1.03226500    0.01660700
 N                 -2.27507600   -1.13903300    0.06641400
 N                 -0.40265200   -2.24678800    0.03607800
 C                 -2.71143300   -2.53159000    0.25595700
 C                 -3.15134700   -0.01431500    0.18067000
 C                 -1.41919000   -3.30922500   -0.02781300
 C                  0.99717800   -2.50142100   -0.10703500
 H                 -3.06411300   -2.66496200    1.28435000
 C                 -3.34190400    0.57784900    1.43870500
 C                 -3.75485700    0.47703500   -0.98825100
 H                 -1.41087000   -3.75794200   -1.02687700
 C                  1.56582500   -2.49507300   -1.38966800
 C                  1.75041600   -2.73269700    1.05567700
 C                 -4.17017000    1.70100500    1.50543400
 C                 -2.67207700    0.05013000    2.69834500
 C                 -4.56677600    1.60596600   -0.87249900
 C                 -3.47530100   -0.15507200   -2.34285200
 C                  2.93797300   -2.73733000   -1.48949800
 C                  0.74699500   -2.21846600   -2.64074800
 C                  3.11713100   -2.97091400    0.90530500
 C                  1.11196900   -2.64992200    2.43327500
 H                 -4.33751800    2.18463300    2.46364600
 C                 -4.77334900    2.21148900    0.36272500
 H                 -5.03792400    2.02301000   -1.75693500
 H                  3.41124300   -2.73382200   -2.46696800
 C                  3.70397300   -2.97874400   -0.35624400
 H                  3.73327400   -3.14509500    1.78163800
 H                 -5.40729700    3.09016900    0.43314100
 H                  4.76891800   -3.16666800   -0.45458500
 C                  3.01606100    2.00648100    0.00561200
 C                  3.91301300    3.08102000   -0.08827600
 C                  3.48817000    0.69720100    0.16097400
 C                  5.27943400    2.82716300   -0.02547800
 H                  3.53226000    4.10040000   -0.20411300
 C                  4.85633200    0.46251300    0.22269700
 H                  2.78797600   -0.13059000    0.23416900
 C                  5.75331900    1.52522500    0.12902700
 H                  5.97716900    3.65579100   -0.09760400
 H                  5.21837600   -0.55354400    0.34308500
 H                  6.82188300    1.33829800    0.17683100
 C                 -0.61626200    3.82622900   -0.20092000
 H                 -0.22314300    4.84563300   -0.25023200
 H                 -1.21986900    3.63226500   -1.09121500
 H                 -1.25368000    3.73081700    0.68194300
 H                 -1.21358800   -4.08388600    0.71281700
 H                 -3.52040200   -2.77914300   -0.43312900
 H                 -2.03817200   -0.79838500    2.42353000
 H                 -0.29016000   -2.03989900   -2.34135200
 H                 -3.10527900   -1.17009400   -2.16795500
 F                  2.78733700    5.98346000   -0.34284500
 H                  0.03547100   -2.80875500    2.31253200
 C                  0.75121300   -3.42562500   -3.58658200
 H                  0.38517200   -4.32647700   -3.08351900
 H                  0.10844500   -3.23170200   -4.45151700
 H                  1.75985800   -3.63384300   -3.95944500
 C                  1.23791800   -0.95277000   -3.35510200
 H                  1.21970200   -0.08649000   -2.68467200
 H                  2.26327300   -1.07372100   -3.72042600
 H                  0.59918800   -0.73016600   -4.21593500
 C                 -2.36517900    0.61799000   -3.06988200
 H                 -2.67923100    1.64840500   -3.27128300
 H                 -1.44954500    0.65700600   -2.46919100
 H                 -2.12753800    0.14165800   -4.02695000
 C                 -4.72702400   -0.26930500   -3.21818000
 H                 -4.49454300   -0.83495600   -4.12612800
 H                 -5.53666600   -0.78578500   -2.69297000
 H                 -5.09631700    0.71256800   -3.53177900
 C                 -1.76103800    1.10883400    3.33222200
 H                 -1.00142100    1.45418500    2.62226700
 H                 -2.33339600    1.98103600    3.66528500
 H                 -1.24593300    0.69357500    4.20437000
 C                 -3.71221600   -0.45905000    3.70402600
 H                 -4.34978300   -1.23065900    3.26052100
 H                 -3.21519200   -0.88807900    4.58026600
 H                 -4.35906500    0.35434600    4.05024000
 C                  1.30594000   -1.24308600    3.01868100
 H                  0.82466600   -1.16488100    3.99930800
 H                  2.37116800   -1.01824700    3.14266300
 H                  0.87502200   -0.47684700    2.36462400
 C                  1.62909100   -3.71947400    3.39949900
 H                  1.53883700   -4.72314600    2.97213300
 H                  2.67847200   -3.55501600    3.66512500
 H                  1.05047600   -3.69126400    4.32826200

86
TS2_P_Me_E
# Electronic energy = -1744.353640 a.u,
# Free energy = -1743.692905 a.u.
# Imaginary frequency = -326.30
 Au                 0.11234000    0.68855800   -0.00800300
 C                  0.38619400    3.22855200    0.18386300
 C                  1.34688100    2.42786800    0.03166200
 C                 -0.84236300   -1.09432500   -0.03985700
 N                 -2.16184100   -1.27365200   -0.10350600
 N                 -0.23978600   -2.28132300    0.02183400
 C                 -2.54459300   -2.68747800    0.02945400
 C                 -3.10367800   -0.19898100   -0.08241700
 C                 -1.18700900   -3.40154400   -0.07643300
 C                  1.17901000   -2.44816500    0.07579100
 H                 -3.02790900   -2.84527300    0.99944000
 C                 -3.45657300    0.37447000    1.14914400
 C                 -3.60769500    0.26899100   -1.30621400
 H                 -1.05420200   -3.91297000   -1.03528400
 C                  1.90882000   -2.47801200   -1.12241500
 C                  1.79257300   -2.53354500    1.33585300
 C                 -4.34946300    1.44846200    1.13113900
 C                 -2.88195400   -0.11557300    2.46915200
 C                 -4.49178800    1.34842000   -1.27449500
 C                 -3.15156800   -0.32649500   -2.62851700
 C                  3.29684600   -2.60610800   -1.03374600
 C                  1.24094600   -2.32608100   -2.47954300
 C                  3.18258800   -2.65339200    1.37466300
 C                  0.98928100   -2.43833200    2.62300100
 H                 -4.63954000    1.91728500    2.06709000
 C                 -4.86147400    1.93141000   -0.06723300
 H                 -4.88736100    1.74611500   -2.20402700
 H                  3.89103600   -2.62218300   -1.94282700
 C                  3.92781300   -2.69492600    0.20150200
 H                  3.68960700   -2.70478700    2.33352900
 H                 -5.54804300    2.77261800   -0.06146100
 H                  5.00853600   -2.78847300    0.25108000
 C                  2.80303300    2.33240700   -0.08932700
 C                  3.57798300    3.50117500   -0.10590900
 C                  3.43832000    1.08714000   -0.19460500
 C                  4.96085900    3.41647400   -0.22790600
 H                  3.06266200    4.45362100   -0.01528000
 C                  4.82143300    1.01123400   -0.31510200
 H                  2.84773300    0.17505400   -0.18500000
 C                  5.58704700    2.17505400   -0.33310500
 H                  5.55345900    4.32647900   -0.23998800
 H                  5.29717700    0.03850700   -0.39593600
 H                  6.66720300    2.11547800   -0.42840800
 C                 -0.96930800    3.76629800    0.33108300
 H                 -1.15944300    4.51352100   -0.44096700
 H                 -1.70361800    2.96080600    0.23273500
 H                 -1.08565500    4.23241200    1.31120700
 H                 -1.01779200   -4.11622600    0.73160700
 H                 -3.23954400   -2.97359500   -0.76249000
 H                 -2.18878000   -0.93567500    2.25884000
 H                  0.15872700   -2.28927500   -2.32386900
 H                 -2.66518900   -1.28293500   -2.41452400
 F                  1.16774000    5.25012200    0.38206900
 H                 -0.07181100   -2.49969900    2.36284400
 C                  1.53500500   -3.52157200   -3.39326400
 H                  1.23497000   -4.46411000   -2.92406500
 H                  0.98771500   -3.42016800   -4.33616600
 H                  2.60139200   -3.58874300   -3.63401600
 C                  1.65308200   -1.00492700   -3.14249300
 H                  1.40083600   -0.14855100   -2.50756500
 H                  2.73170100   -0.97651500   -3.33168700
 H                  1.13822900   -0.88167800   -4.10097200
 C                 -2.10321600    0.58266100   -3.28574200
 H                 -2.53214500    1.56258700   -3.52322100
 H                 -1.24619000    0.74295500   -2.62203100
 H                 -1.73696000    0.13708600   -4.21673400
 C                 -4.31652500   -0.60642400   -3.58326700
 H                 -3.95137600   -1.12429700   -4.47607600
 H                 -5.07657100   -1.23688200   -3.11076600
 H                 -4.80101300    0.31743600   -3.91628900
 C                 -2.07828100    0.98851700    3.16823100
 H                 -1.26934600    1.35484900    2.52685000
 H                 -2.71427200    1.84073600    3.43074300
 H                 -1.63182800    0.60648700    4.09201500
 C                 -3.98343400   -0.66439600    3.38428600
 H                 -4.54524500   -1.46580500    2.89353600
 H                 -3.54749400   -1.06658400    4.30471800
 H                 -4.69327600    0.12104300    3.66563700
 C                  1.21652400   -1.07876700    3.29794000
 H                  0.60729300   -0.99404900    4.20405400
 H                  2.26711400   -0.95341900    3.58240400
 H                  0.94936800   -0.25486300    2.62674400
 C                  1.29490600   -3.59256400    3.58386300
 H                  1.14318300   -4.56329900    3.10095400
 H                  2.32676400   -3.55326900    3.94850600
 H                  0.63541900   -3.53924600    4.45623700

86
2_P_Me_E
# Electronic energy = -1744.394113 a.u,
# Free energy = -1743.728393 a.u.
 Au                -0.11860000   -0.68851000   -0.31904100
 C                 -0.76999200   -3.36441000   -1.56445600
 C                 -1.24915500   -2.31015000   -0.90300700
 F                 -1.62750100   -4.39692700   -1.94331400
 C                  0.83517800    0.98983100    0.34973100
 N                  0.22226200    2.15667000    0.57179600
 N                  2.12492000    1.12036400    0.67442900
 C                  1.10501200    3.15738900    1.18637600
 C                 -1.17031700    2.37747100    0.33931500
 C                  2.48378800    2.50072900    1.03167600
 C                  3.09676500    0.09327800    0.47423600
 H                  0.82430300    3.30155600    2.23547200
 C                 -1.55535900    2.92604000   -0.89495000
 C                 -2.10229500    2.01038100    1.32234800
 H                  3.07269100    2.94763400    0.22281600
 C                  3.45771600   -0.70375300    1.57275600
 C                  3.63568500   -0.10051500   -0.80698800
 C                 -2.91902800    3.10449900   -1.13260600
 C                 -0.53195400    3.25146000   -1.97144000
 C                 -3.45553500    2.21066100    1.04108600
 C                 -1.68509800    1.38861500    2.64525600
 C                  4.38488600   -1.72458400    1.35942600
 C                  2.80706900   -0.50646600    2.93313300
 C                  4.56252400   -1.13281000   -0.97167000
 C                  3.23004400    0.75461900   -1.99760700
 H                 -3.24987600    3.51063800   -2.08380700
 C                 -3.86113700    2.75258900   -0.17215800
 H                 -4.20121400    1.92522700    1.77735100
 H                  4.67542400   -2.36850200    2.18378600
 C                  4.93337700   -1.93677100    0.09896800
 H                  2.36830900    0.49573500    2.95001800
 H                  4.99416300   -1.31110200   -1.95263600
 H                  2.49291400    1.48760700   -1.65686000
 H                 -4.91867300    2.89420300   -0.37465600
 H                  5.65141100   -2.73778500   -0.04963300
 H                  1.02690500    4.11387000    0.66523700
 H                  3.07280000    2.52274200    1.95074500
 C                 -2.68117300   -2.23900900   -0.49736900
 C                 -3.25308100   -3.20203600    0.34674600
 C                 -3.47097300   -1.13823500   -0.86510600
 C                 -4.56344500   -3.07306100    0.80101100
 H                 -2.65395600   -4.05170000    0.66196100
 C                 -4.78279800   -1.01252700   -0.41948700
 H                 -3.04039300   -0.36357600   -1.49488500
 C                 -5.33659800   -1.97857700    0.41932600
 H                 -4.97973600   -3.82990800    1.46012000
 H                 -5.36957700   -0.14876500   -0.71896700
 H                 -6.35684500   -1.87588300    0.77697300
 C                  0.60994500   -3.67967500   -2.03630800
 H                  0.94546600   -4.63986800   -1.62800700
 H                  0.64083100   -3.75478500   -3.12952100
 H                  1.30750700   -2.90316600   -1.71740500
 H                  0.45969600    3.22690500   -1.50989200
 H                 -0.59472300    1.29940900    2.64957600
 C                 -2.25945400   -0.02559000    2.80189800
 H                 -1.90488900   -0.47680800    3.73477800
 H                 -3.35443800   -0.01227700    2.82913700
 H                 -1.95367000   -0.67008100    1.97172600
 C                 -2.08193100    2.28168100    3.82752600
 H                 -1.66075200    3.28738500    3.72670700
 H                 -3.17064800    2.37852800    3.90364900
 H                 -1.71884500    1.85229500    4.76726400
 C                  1.66013400   -1.50949600    3.12364200
 H                  0.91841700   -1.42050400    2.32231200
 H                  2.03947300   -2.53761200    3.11713400
 H                  1.15476100   -1.33870900    4.08042600
 C                  3.80775000   -0.58829000    4.09006000
 H                  4.64463400    0.10241400    3.94471400
 H                  3.31138500   -0.32835100    5.03067800
 H                  4.21634700   -1.59768500    4.20550600
 C                  2.55725300   -0.09105100   -3.08621100
 H                  3.24284100   -0.84731900   -3.48389400
 H                  1.67358400   -0.60543600   -2.69346500
 H                  2.23890100    0.54450900   -3.91911100
 C                  4.42797200    1.53061500   -2.55873900
 H                  4.10614700    2.18978200   -3.37188300
 H                  4.90021300    2.14671100   -1.78657700
 H                  5.18893900    0.85231000   -2.96016200
 C                 -0.55049000    2.17506100   -3.06555300
 H                 -1.52149800    2.15162900   -3.57311900
 H                  0.22045300    2.37765900   -3.81696300
 H                 -0.36767500    1.18083600   -2.64336600
 C                 -0.72725700    4.65048500   -2.56508300
 H                 -1.66900700    4.73026300   -3.11832200
 H                 -0.72752200    5.41791900   -1.78425700
 H                  0.08390800    4.87705900   -3.26483600

86
TS2_P_Ph_E
# Electronic energy = -1744.352267 a.u,
# Free energy = -1743.689849 a.u.
# Imaginary frequency = -357.11
 Au                -0.12851200    0.90316700   -0.12054700
 C                  1.59713600    2.80792000   -0.29279600
 C                  0.34849100    2.95927400   -0.31480500
 C                 -0.81464400   -0.99336800    0.10392600
 N                 -0.07504700   -2.09207800    0.25480200
 N                 -2.10493700   -1.32750900    0.14952200
 C                 -0.88690000   -3.29120900    0.51374200
 C                  1.35084600   -2.10471300    0.33838800
 C                 -2.31590100   -2.77603800    0.28063900
 C                 -3.17502500   -0.39730100   -0.02339100
 H                 -0.60657700   -4.09516700   -0.17031200
 C                  2.08429900   -2.38164500   -0.82636200
 C                  1.96355000   -1.83866600    1.57194800
 H                 -2.98582800   -2.98793000    1.11695600
 C                 -3.74166200    0.18898000    1.11936600
 C                 -3.60003300   -0.08327400   -1.32344000
 C                  3.47550100   -2.40008200   -0.72738300
 C                  1.39065200   -2.58433100   -2.16409800
 C                  3.35848000   -1.87093400    1.62218300
 C                  1.16347200   -1.49481100    2.81826500
 C                 -4.76700000    1.11725500    0.93185400
 C                 -3.22285400   -0.12167800    2.51438700
 C                 -4.63147700    0.84788800   -1.46109800
 C                 -2.95051700   -0.69468400   -2.55467600
 H                  4.07534300   -2.59760400   -1.61036800
 C                  4.10632800   -2.15413500    0.48693700
 H                  3.86422200   -1.66039000    2.56024600
 H                 -5.21720400    1.59989800    1.79420700
 C                 -5.21024000    1.44154800   -0.34558600
 H                 -4.97807500    1.11792900   -2.45464900
 H                  5.19035100   -2.16921400    0.54447500
 H                 -6.00733000    2.16796600   -0.47248700
 H                 -2.76286600   -3.17005500   -0.63773700
 H                 -0.72322600   -3.62910000    1.54209800
 H                 -2.18321500   -1.39910100   -2.22079900
 H                  0.33913000   -2.81249400   -1.96396300
 H                 -2.54283400   -0.97541700    2.43704600
 H                  0.09977900   -1.54126200    2.56622600
 F                  2.41493300    4.68698400   -0.34592100
 C                  2.89239600    2.18014300   -0.29539300
 C                  3.62282600    2.06609200    0.89520000
 C                  3.41380500    1.66526200   -1.48975900
 C                  4.86784500    1.45091200    0.88440700
 H                  3.20908000    2.46773500    1.81391200
 C                  4.65902200    1.04824700   -1.49071800
 H                  2.83735600    1.75345400   -2.40479500
 C                  5.38782500    0.94655700   -0.30728200
 H                  5.43429500    1.36404900    1.80606200
 H                  5.06179300    0.64844900   -2.41586000
 H                  6.36174400    0.46683000   -0.31188000
 C                 -0.69977000    4.00957800   -0.39284600
 H                 -1.35902300    3.95513400    0.47789500
 H                 -0.23628900    4.99799100   -0.43675400
 H                 -1.31972300    3.85824300   -1.28098800
 C                  1.42817700   -1.28481900   -2.98139000
 H                  0.96151600   -0.45929900   -2.43274900
 H                  2.46180900   -0.99874300   -3.20571000
 H                  0.89596400   -1.41203700   -3.93024500
 C                  1.97052500   -3.75396400   -2.96515500
 H                  1.97759200   -4.67707200   -2.37674200
 H                  1.36764800   -3.92665900   -3.86257100
 H                  2.99526400   -3.55300400   -3.29484500
 C                  1.45770700   -0.06134300    3.27898400
 H                  2.50890300    0.05608300    3.56403200
 H                  1.24051600    0.65862000    2.48259300
 H                  0.84219100    0.19384500    4.14797100
 C                  1.41491500   -2.50361400    3.94515600
 H                  0.78246700   -2.27288700    4.80880300
 H                  1.19159100   -3.52553400    3.62187400
 H                  2.45773700   -2.47658400    4.27928200
 C                 -4.34734600   -0.51410000    3.47878500
 H                 -4.93250300   -1.35270500    3.08784100
 H                 -3.92640600   -0.81319000    4.44427500
 H                 -5.03266600    0.32010100    3.66311800
 C                 -2.40990500    1.06015700    3.06089600
 H                 -1.57447800    1.30603900    2.39550100
 H                 -3.03618500    1.95376800    3.16017000
 H                 -2.00202300    0.82071400    4.04868000
 C                 -2.24657200    0.37840800   -3.39542200
 H                 -2.96403000    1.10453800   -3.79304800
 H                 -1.50763700    0.92489300   -2.79893000
 H                 -1.72831400   -0.08122900   -4.24342000
 C                 -3.96523600   -1.48045000   -3.39377700
 H                 -3.46532900   -1.96108400   -4.24119400
 H                 -4.45441900   -2.25919000   -2.79973500
 H                 -4.74446400   -0.82363200   -3.79534700

86
2_P_Ph_E
# Electronic energy = -1744.389699 a.u,
# Free energy = -1743.722198 a.u.
 Au                 0.13836100   -0.79345100   -0.51367000
 C                 -1.54839500   -3.16169800   -1.22685000
 C                 -0.31079300   -2.66261900   -1.26259100
 F                 -1.78349100   -4.49104400   -1.59736800
 C                  0.75126800    0.98386300    0.30423800
 N                  2.02313500    1.21478800    0.65133500
 N                  0.03088900    2.06715700    0.61731000
 C                  2.24681500    2.57564800    1.15418600
 C                  3.08584700    0.28292000    0.44698300
 C                  0.81205500    3.06668700    1.36513800
 C                 -1.39100400    2.18270200    0.53694200
 H                  2.78651300    3.16328500    0.40297400
 C                  3.42327700   -0.58088900    1.50142500
 C                  3.73504300    0.24399200   -0.79616700
 H                  0.51223900    3.04532200    2.41915400
 C                 -1.93499900    2.91879700   -0.52993200
 C                 -2.18746800    1.62526800    1.54865500
 C                  4.43551300   -1.51532500    1.27795500
 C                  2.67754700   -0.54468900    2.82640200
 C                  4.74538600   -0.70405000   -0.97185300
 C                  3.34910900    1.17235000   -1.93672300
 C                 -3.31608400    3.11419800   -0.54957800
 C                 -1.04491000    3.42717000   -1.65355100
 C                 -3.56514100    1.84999000    1.48819500
 C                 -1.60890400    0.77515600    2.66794800
 H                  4.70870200   -2.20973700    2.06694900
 C                  5.09088400   -1.57683600    0.05291800
 H                  5.26145600   -0.76490600   -1.92593400
 H                  2.55684400    1.83671700   -1.58011600
 H                 -3.77014800    3.67700000   -1.35868100
 C                 -4.12270100    2.59622800    0.45919100
 H                 -4.20815300    1.42731100    2.25482200
 H                  5.87370300   -2.31279800   -0.10459000
 H                 -5.19563300    2.76229600    0.43131100
 H                  2.83262800    2.55649200    2.07547700
 H                  0.63854400    4.06907400    0.96904900
 H                  2.07940100    0.37123900    2.84790200
 H                 -0.04382300    3.58332500   -1.23887400
 H                 -0.52331900    0.73092800    2.54045400
 C                 -2.81645800   -2.52419600   -0.81055800
 C                 -3.16546300   -1.25107000   -1.27749500
 C                 -3.68530700   -3.17992600    0.07117100
 C                 -4.33858200   -0.63807100   -0.85128500
 H                 -2.51377600   -0.74377500   -1.98196900
 C                 -4.85893700   -2.56461600    0.49690400
 H                 -3.43006800   -4.16979900    0.43739100
 C                 -5.18719200   -1.28908900    0.04135600
 H                 -4.58809700    0.35130400   -1.22009500
 H                 -5.51558400   -3.08121700    1.19076400
 H                 -6.10095300   -0.80703500    0.37608300
 C                  0.84002400   -3.51980500   -1.74827100
 H                  0.53512500   -4.50842400   -2.10671200
 H                  1.37462300   -3.01425100   -2.56110700
 H                  1.57445000   -3.66150900   -0.94618900
 C                 -2.13647300   -0.66304300    2.57755900
 H                 -1.66417000   -1.29107800    3.34046300
 H                 -3.22000200   -0.69881000    2.73409100
 H                 -1.92503800   -1.09790200    1.59541000
 C                 -1.88636000    1.38514800    4.04673800
 H                 -1.50082100    2.40772600    4.11601800
 H                 -2.96019500    1.41477700    4.26145200
 H                 -1.40692600    0.78656400    4.82857600
 C                  3.62676500   -0.50218700    4.02875100
 H                  3.05432800   -0.38096900    4.95426400
 H                  4.20698700   -1.42648800    4.12054300
 H                  4.33051100    0.33299800    3.95165000
 C                  1.70248000   -1.72540000    2.93051800
 H                  2.24118100   -2.67959400    2.91535900
 H                  1.13405300   -1.67115900    3.86546200
 H                  0.99331000   -1.72554000    2.09526800
 C                  2.78045800    0.38505000   -3.12408800
 H                  3.53103400   -0.28993700   -3.54982900
 H                  1.91766000   -0.21662100   -2.81808000
 H                  2.45651000    1.06999300   -3.91485000
 C                  4.53030500    2.05047500   -2.36747600
 H                  4.21545700    2.75630400   -3.14327600
 H                  4.92743700    2.62499200   -1.52426600
 H                  5.34692900    1.44663000   -2.77814700
 C                 -0.92380300    2.35642300   -2.74883400
 H                 -1.90394900    2.14818500   -3.19300200
 H                 -0.25297200    2.69485600   -3.54602200
 H                 -0.53078600    1.41703500   -2.34567600
 C                 -1.50916800    4.76069300   -2.24510700
 H                 -2.44867200    4.65773400   -2.79841400
 H                 -1.65306600    5.51772200   -1.46747000
 H                 -0.75857100    5.13467400   -2.94874500

24
PhCCPh
# Electronic energy = -539.131138 a.u,
# Free energy = -539.2878654 a.u.
 C                 -0.60549600    0.00001400   -0.00003500
 C                  0.60549600    0.00000600   -0.00004200
 C                  2.03940300    0.00000700   -0.00002400
 C                  2.74788100   -0.85607200   -0.85550600
 C                  2.74785800    0.85607800    0.85549200
 C                  4.13766400   -0.85290800   -0.85231800
 H                  2.20024600   -1.51871100   -1.51771000
 C                  4.13763700    0.85290800    0.85235100
 H                  2.20019700    1.51871600    1.51767700
 C                  4.83535500   -0.00000200    0.00002700
 H                  4.67779700   -1.51897200   -1.51792400
 H                  4.67775400    1.51896600    1.51797500
 H                  5.92095500   -0.00000400    0.00004900
 C                 -2.03940300    0.00000200   -0.00001900
 C                 -2.74788700    0.85607500   -0.85550300
 C                 -2.74785300   -0.85607500    0.85549500
 C                 -4.13766900    0.85290000   -0.85231800
 H                 -2.20025500    1.51871800   -1.51770700
 C                 -4.13763200   -0.85291600    0.85235200
 H                 -2.20018800   -1.51870800    1.51768200
 C                 -4.83535500   -0.00001100    0.00002600
 H                 -4.67780600    1.51895900   -1.51792500
 H                 -4.67774500   -1.51897700    1.51797500
 H                 -5.92095500   -0.00001800    0.00004600

91
1_1_Ph
# Electronic energy = -1835.527424 a.u,
# Free energy = -1834.825961 a.u.
 Au                 0.10462300    0.85979900   -0.29694400
 H                  1.36223500    1.60788900   -1.07472100
 C                 -1.38764300    2.22826900    0.03868500
 C                 -1.84589400    1.11692000    0.50065600
 C                  1.06620500   -0.99984100   -0.25896100
 N                  0.69327900   -2.17513600   -0.82364400
 N                  2.32580600   -1.22808700    0.18473800
 C                  1.71410000   -3.11212300   -0.75440000
 C                 -0.62610300   -2.46183400   -1.31484700
 C                  2.73983800   -2.51708500   -0.10744100
 C                  3.10325400   -0.27280500    0.92186700
 H                  1.60342700   -4.10544400   -1.15819800
 C                 -1.48298400   -3.21065000   -0.48906800
 C                 -1.00076900   -1.99372400   -2.58017600
 H                  3.71327100   -2.88218200    0.17657800
 C                  4.06350000    0.48345900    0.23582000
 C                  2.85562100   -0.13158600    2.29358100
 C                 -2.75765100   -3.49115000   -0.97895900
 C                 -1.06316300   -3.65907800    0.90513100
 C                 -2.29153700   -2.29865000   -3.02022000
 C                 -0.05212400   -1.21704000   -3.47925600
 C                  4.82213100    1.38420700    0.98270500
 C                  4.28174000    0.32824200   -1.26010300
 C                  3.63239300    0.79373800    2.99315700
 C                  1.78001400   -0.92649400    3.01703800
 H                 -3.45176500   -4.06018500   -0.37026600
 C                 -3.15927200   -3.04034700   -2.23133300
 H                  0.02499500   -3.77188600    0.91105600
 H                 -2.61541600   -1.95532400   -3.99791700
 H                  0.83523200   -0.95576500   -2.89789800
 H                  5.57980400    1.98409100    0.48873200
 C                  4.61055300    1.53766800    2.34763100
 H                  3.46484100    0.93390800    4.05704500
 H                 -4.15792500   -3.26769000   -2.59210700
 H                  5.20626000    2.25066300    2.90948000
 H                  1.31115900   -1.60334500    2.29791700
 H                  3.40066800   -0.17269700   -1.67144200
 C                 -0.66978200    0.09811700   -3.96677700
 H                  0.07770500    0.68108000   -4.51382000
 H                 -1.51561700   -0.07331400   -4.64156800
 H                 -1.01862500    0.70624300   -3.12699000
 C                  0.40370900   -2.08860400   -4.65697300
 H                  0.88884500   -3.00665500   -4.30968800
 H                 -0.44443700   -2.37566500   -5.28860200
 H                  1.11816700   -1.54249600   -5.28165300
 C                 -1.41624800   -2.58800500    1.94646200
 H                 -0.98936300   -1.61728000    1.68262000
 H                 -2.50072100   -2.46422500    2.02410500
 H                 -1.03449800   -2.87936200    2.93143700
 C                 -1.65179300   -5.01517000    1.30528700
 H                 -1.46600500   -5.78022900    0.54471100
 H                 -1.19794000   -5.35154400    2.24283300
 H                 -2.73205100   -4.95799300    1.47532700
 C                  0.67870800   -0.00249200    3.55181800
 H                  1.06995500    0.68696400    4.30806300
 H                  0.24086100    0.59314800    2.74505400
 H                 -0.12130400   -0.59052500    4.01329600
 C                  2.37600700   -1.79137000    4.13397000
 H                  1.59365200   -2.39719600    4.60316400
 H                  3.14297100   -2.46897800    3.74514700
 H                  2.83497300   -1.17880400    4.91751400
 C                  4.39823000    1.67749700   -1.97523300
 H                  5.31659700    2.20931800   -1.70344500
 H                  4.42029200    1.52214500   -3.05883200
 H                  3.54162100    2.31498700   -1.73960200
 C                  5.50734500   -0.55170800   -1.54071200
 H                  6.41809500   -0.09053100   -1.14226000
 H                  5.40709900   -1.54102800   -1.08304200
 H                  5.64304800   -0.69067600   -2.61842600
 C                 -2.93979900    0.39854100    1.12717900
 C                 -3.17192800    0.50212800    2.50542000
 C                 -3.76056600   -0.43945400    0.36130000
 C                 -4.20602300   -0.21416800    3.09951700
 H                 -2.53024500    1.14081800    3.10477200
 C                 -4.79957700   -1.14354900    0.95847000
 H                 -3.56492400   -0.54248600   -0.70151600
 C                 -5.02589100   -1.03734700    2.32987100
 H                 -4.37323100   -0.12724600    4.16912900
 H                 -5.42975300   -1.78566000    0.34991200
 H                 -5.83361400   -1.59324600    2.79610900
 C                 -1.67115300    3.63696500   -0.19405300
 C                 -2.89433400    4.17811100    0.22815200
 C                 -0.74440100    4.46560000   -0.83329200
 C                 -3.18046300    5.52026700    0.01060200
 H                 -3.61498700    3.53600700    0.72613400
 C                 -1.03440100    5.80847700   -1.04976000
 H                  0.20141900    4.03809000   -1.15359400
 C                 -2.25144900    6.33975800   -0.62921500
 H                 -4.13077400    5.92915300    0.34098600
 H                 -0.30703500    6.44284300   -1.54757500
 H                 -2.47612500    7.38865000   -0.79827600

91
TS1_P_Ph_E
# Electronic energy = -1835.486911 a.u,
# Free energy = -1834.792725 a.u.
# Imaginary frequency = -900.60
 Au                -0.27152900    0.23770300   -0.47176100
 H                 -1.03865200    0.93449600   -1.82708400
 C                 -2.38726200    0.56427300   -0.86326300
 C                 -2.33989800    0.02364700    0.30789300
 C                  1.62229300   -0.13019800    0.03020600
 N                  2.32227000   -1.27992300   -0.15570500
 N                  2.50438900    0.70612000    0.63593900
 C                  3.61898700   -1.16037800    0.32296300
 C                  1.72797400   -2.48453000   -0.65499700
 C                  3.73319100    0.08910200    0.82289200
 C                  2.16035100    2.01891900    1.09522200
 H                  4.32327200   -1.97414200    0.26347800
 C                  1.16438500   -3.37303700    0.27269200
 C                  1.69446900   -2.70206900   -2.03846800
 H                  4.55935700    0.60019300    1.28966000
 C                  2.37894900    3.10954000    0.24369400
 C                  1.59121100    2.14736800    2.37080900
 C                  0.56001600   -4.52609500   -0.22921400
 C                  1.17842200   -3.10362500    1.76987300
 C                  1.08393600   -3.87338800   -2.48933700
 C                  2.29255000   -1.71526300   -3.02730200
 C                  2.03410600    4.37546100    0.71931800
 C                  2.95143800    2.94258000   -1.15409500
 C                  1.26329700    3.43411800    2.79946200
 C                  1.31834700    0.94858300    3.26635100
 H                  0.10682500   -5.23342200    0.45910900
 C                  0.52192800   -4.77580600   -1.59543800
 H                  1.74464000   -2.18489300    1.94659800
 H                  1.04201600   -4.07654400   -3.55534200
 H                  2.62787800   -0.83803100   -2.46743200
 H                  2.19034800    5.24372400    0.08582100
 C                  1.48590100    4.53757300    1.98521100
 H                  0.82130200    3.57163700    3.78195400
 H                  0.04489400   -5.67776200   -1.96666800
 H                  1.22142600    5.53035600    2.33643800
 H                  1.60728300    0.04449400    2.72322900
 H                  3.12236200    1.87606900   -1.32426900
 C                  1.24955000   -1.23154100   -4.04121200
 H                  1.68535300   -0.46744800   -4.69349100
 H                  0.89451000   -2.04897400   -4.67827600
 H                  0.38650100   -0.79112800   -3.53315300
 C                  3.51705100   -2.31758700   -3.72794900
 H                  4.27775200   -2.62850900   -3.00448000
 H                  3.24248700   -3.19567000   -4.32294500
 H                  3.97021700   -1.58465100   -4.40358500
 C                 -0.24003400   -2.86633800    2.30114900
 H                 -0.71014500   -2.01835700    1.79622400
 H                 -0.87421700   -3.74749000    2.15362100
 H                 -0.21476600   -2.65126900    3.37470600
 C                  1.88625200   -4.22845400    2.53450200
 H                  2.90458000   -4.38398300    2.16355000
 H                  1.94607200   -3.98250900    3.59975100
 H                  1.34769700   -5.17797600    2.44447800
 C                 -0.17670900    0.82108700    3.58106000
 H                 -0.54310800    1.67948000    4.15509700
 H                 -0.76074700    0.74773900    2.66037600
 H                 -0.36833900   -0.08029800    4.17188900
 C                  2.16142400    1.00810600    4.54563000
 H                  1.99090300    0.11434300    5.15486400
 H                  3.23078600    1.06500400    4.31740200
 H                  1.90167800    1.88085700    5.15477100
 C                  1.95558900    3.41702500   -2.21928900
 H                  1.75528400    4.49058100   -2.13146100
 H                  2.35772300    3.23325600   -3.22127600
 H                  1.00556900    2.88171600   -2.12983500
 C                  4.30138800    3.65720900   -1.29067100
 H                  4.19597600    4.73924900   -1.15565200
 H                  5.02080300    3.29585400   -0.54863700
 H                  4.72488600    3.48600700   -2.28579000
 C                 -3.15372400   -0.42873100    1.40980400
 C                 -3.56844900    0.46498500    2.41293100
 C                 -3.50677500   -1.78372900    1.53333700
 C                 -4.31005700    0.01369500    3.49865000
 H                 -3.29584500    1.51296600    2.33263600
 C                 -4.25301300   -2.22346100    2.61998700
 H                 -3.18054700   -2.48491700    0.77118800
 C                 -4.65708600   -1.33115900    3.61164000
 H                 -4.61967400    0.72086400    4.26306900
 H                 -4.51749300   -3.27458500    2.69434100
 H                 -5.23409000   -1.67983400    4.46245600
 C                 -3.39267500    1.04806600   -1.82071100
 C                 -4.74101500    0.98129900   -1.43812300
 C                 -3.07349900    1.56125100   -3.07791800
 C                 -5.73866700    1.41947200   -2.29928400
 H                 -4.99776600    0.58397200   -0.46094000
 C                 -4.07455400    1.99885300   -3.93933400
 H                 -2.02892400    1.61451500   -3.37526500
 C                 -5.41036600    1.93035500   -3.55428500
 H                 -6.77776300    1.36228300   -1.98909800
 H                 -3.80799800    2.39503000   -4.91462200
 H                 -6.19146500    2.27276600   -4.22625400

91
1_P_Ph_E
# Electronic energy = -1835.598679 a.u,
# Free energy = -1834.895765 a.u.
 Au                -0.17092000    0.29463000   -0.15321500
 H                 -2.17235100    2.56456900   -0.93853100
 C                 -2.80757000    1.74021100   -0.61324400
 C                 -2.19925000    0.61279600   -0.18644400
 C                  1.79980100   -0.24647400   -0.02637900
 N                  2.25440000   -1.52010300   -0.10008100
 N                  2.90610900    0.49125500    0.21750400
 C                  3.62291000   -1.57853400    0.09604100
 C                  1.39560300   -2.64662900   -0.34201100
 C                  4.03635500   -0.30496900    0.29509500
 C                  2.87400800    1.91101100    0.42387200
 H                  4.16460500   -2.51009600    0.07154200
 C                  0.74296400   -3.23880400    0.74769400
 C                  1.20791100   -3.06511200   -1.66636000
 H                  5.01346800    0.10848600    0.48511700
 C                  2.96204400    2.75233100   -0.69205900
 C                  2.71040000    2.38480100    1.73268300
 C                 -0.10156900   -4.31649900    0.47796600
 C                  0.90271700   -2.73476700    2.17321300
 C                  0.34991300   -4.14387700   -1.88279400
 C                  1.84897500   -2.34306800   -2.84078800
 C                  2.89981900    4.12755700   -0.46216600
 C                  3.07308000    2.21117600   -2.10824100
 C                  2.65307500    3.76760900    1.90903400
 C                  2.54747700    1.44545000    2.91784600
 H                 -0.62895500   -4.79670700    1.29646800
 C                 -0.29295200   -4.76834500   -0.82103100
 H                  1.54894100   -1.85217100    2.15416200
 H                  0.17290400   -4.49094200   -2.89628400
 H                  2.57469300   -1.62609300   -2.44617600
 H                  2.95706400    4.81283000   -1.30258000
 C                  2.74982200    4.63020100    0.82400200
 H                  2.51802200    4.17452300    2.90655500
 H                 -0.95923300   -5.60471100   -1.00961100
 H                  2.69774100    5.70310900    0.98169200
 H                  2.75639200    0.42702000    2.57733800
 H                  3.18779000    1.12490800   -2.04983700
 C                  0.79159800   -1.54376800   -3.61436000
 H                  1.25826700   -0.97889200   -4.42831100
 H                  0.03966900   -2.20886100   -4.05321500
 H                  0.27269700   -0.83707500   -2.95861700
 C                  2.61094600   -3.30055300   -3.76358600
 H                  3.36432300   -3.87195000   -3.21203300
 H                  1.93913700   -4.01382200   -4.25259900
 H                  3.12098600   -2.73802800   -4.55226500
 C                 -0.44454100   -2.29572600    2.76087600
 H                 -0.92046000   -1.53338000    2.13808000
 H                 -1.14268500   -3.13478600    2.84542500
 H                 -0.30007900   -1.87944000    3.76333000
 C                  1.58417100   -3.78683800    3.05673600
 H                  2.56062400   -4.07545100    2.65400900
 H                  1.73557100   -3.39501200    4.06793200
 H                  0.97395000   -4.69293000    3.13863800
 C                  1.10056600    1.46638400    3.42841600
 H                  0.82845000    2.46046900    3.79991400
 H                  0.39660200    1.20006700    2.63335700
 H                  0.97600900    0.75335500    4.25024000
 C                  3.54075200    1.75950200    4.04223700
 H                  3.45231600    1.01586400    4.84083900
 H                  4.57321300    1.74683100    3.67867300
 H                  3.35281100    2.74206200    4.48772500
 C                  1.78598800    2.49188900   -2.89464400
 H                  1.61957000    3.56865900   -3.00915300
 H                  1.84644700    2.05251900   -3.89578600
 H                  0.91363600    2.06798700   -2.38676400
 C                  4.30510800    2.76241300   -2.83512200
 H                  4.23874400    3.84591000   -2.98011900
 H                  5.22368600    2.55376400   -2.27742600
 H                  4.39673200    2.30339000   -3.82486700
 C                 -2.95069100   -0.53535400    0.39711000
 C                 -3.66646800   -0.39339700    1.59456500
 C                 -2.87006100   -1.81525800   -0.17206700
 C                 -4.28567700   -1.48561100    2.19406100
 H                 -3.72798800    0.58805600    2.05561600
 C                 -3.50171000   -2.90444800    0.41876800
 H                 -2.29095700   -1.95420100   -1.08154600
 C                 -4.21151900   -2.74719600    1.60749900
 H                 -4.83027100   -1.34983400    3.12437300
 H                 -3.42619700   -3.88350000   -0.04614000
 H                 -4.69601100   -3.59920700    2.07526600
 C                 -4.25323000    2.05477100   -0.69364900
 C                 -5.24510400    1.09376600   -0.94119500
 C                 -4.65788800    3.39071900   -0.55501400
 C                 -6.58610200    1.45414300   -1.01582000
 H                 -4.96141200    0.05719100   -1.08423400
 C                 -5.99896400    3.75262800   -0.62593300
 H                 -3.90267500    4.15355400   -0.38089100
 C                 -6.97231500    2.78296000   -0.85315100
 H                 -7.33450100    0.69079500   -1.20900600
 H                 -6.28404900    4.79409300   -0.50631700
 H                 -8.02052400    3.06070100   -0.91192600

91
TS1_P_Ph_Z
# Electronic energy = -1835.505978 a.u,
# Free energy = -1834.809790 a.u.
# Imaginary frequency = -186.84
 Au                 0.22334300    0.45998500   -0.03600600
 H                  1.01779100    1.97844100   -0.16368200
 C                  1.59280700    3.22374200   -0.00816900
 C                  0.71863300    4.15063900   -0.08612400
 C                 -0.51109500   -1.45226300    0.05955500
 N                 -1.76713800   -1.91690800    0.23466400
 N                  0.24790200   -2.56240900   -0.08867800
 C                 -1.79596000   -3.30149200    0.18812200
 C                 -2.93143600   -1.09119400    0.40481100
 C                 -0.52108400   -3.70935200   -0.01196800
 C                  1.65732700   -2.51054800   -0.36423400
 H                 -2.71365500   -3.85448000    0.30598900
 C                 -3.40613500   -0.87300800    1.70709700
 C                 -3.54264900   -0.55486300   -0.73484500
 H                 -0.09234900   -4.69326700   -0.11171300
 C                  2.06401400   -2.46594400   -1.70535100
 C                  2.55103500   -2.43382300    0.71128600
 C                 -4.56979900   -0.11673600    1.84422800
 C                 -2.64230400   -1.37171200    2.92435200
 C                 -4.70552800    0.19390700   -0.54236400
 C                 -2.97817100   -0.73676300   -2.13447500
 C                  3.43202800   -2.35824900   -1.95586600
 C                  1.06891600   -2.47512600   -2.85553500
 C                  3.90962000   -2.33000900    0.40676700
 C                  2.08808600   -2.41368000    2.15892700
 H                 -4.97218500    0.07515000    2.83331900
 C                 -5.22027900    0.40120600    0.72921300
 H                 -2.03788400   -2.23125400    2.61778100
 H                 -5.20759900    0.62576300   -1.40267300
 H                 -2.06983100   -1.34204300   -2.06458800
 H                  3.78523900   -2.30867200   -2.98129000
 C                  4.34630200   -2.29393600   -0.91143100
 H                  0.07171100   -2.65949900   -2.44523000
 H                  4.63278600   -2.26319200    1.21425400
 H                  1.00037500   -2.52894000    2.17202700
 H                 -6.12646500    0.98549400    0.85696500
 H                  5.40658500   -2.20448800   -1.12712500
 C                 -1.67807900   -0.28058300    3.41446500
 H                 -0.98670900    0.02666900    2.62342800
 H                 -2.23235100    0.60809600    3.73620300
 H                 -1.08878900   -0.64046700    4.26451700
 C                 -3.55489700   -1.84558200    4.05919200
 H                 -4.28786600   -2.57877400    3.70833400
 H                 -2.95550000   -2.31418500    4.84594500
 H                 -4.09884500   -1.01541100    4.52147300
 C                  2.41245500   -1.06492900    2.81439600
 H                  3.49222200   -0.88403800    2.84436900
 H                  1.95241400   -0.23682400    2.26565900
 H                  2.03891500   -1.04194100    3.84332800
 C                  2.68332400   -3.58056700    2.95574400
 H                  2.29095300   -3.58093300    3.97778400
 H                  2.43767600   -4.54343300    2.49642700
 H                  3.77415900   -3.50796800    3.02060800
 C                  1.36266300   -3.59958000   -3.85513100
 H                  1.38280200   -4.57675200   -3.36218400
 H                  0.59085700   -3.62588200   -4.63105800
 H                  2.32633000   -3.45498200   -4.35467200
 C                  1.02945700   -1.10687000   -3.54901800
 H                  0.78686200   -0.30872200   -2.83941300
 H                  1.99609700   -0.86644400   -4.00461400
 H                  0.27370800   -1.10351400   -4.34157100
 C                 -3.95913900   -1.48748900   -3.04245700
 H                 -3.51380600   -1.64888900   -4.02961000
 H                 -4.22211200   -2.46453400   -2.62416800
 H                 -4.88648500   -0.92242100   -3.18544500
 C                 -2.57622800    0.61615200   -2.73609300
 H                 -3.44650900    1.26525800   -2.87796800
 H                 -1.87076800    1.14649100   -2.08864100
 H                 -2.10344900    0.47029100   -3.71288900
 C                  3.01961500    3.00924300    0.22797900
 C                  3.61301900    1.74326600    0.17831700
 C                  3.83278500    4.11741500    0.51576000
 C                  4.97414900    1.58501100    0.41716300
 H                  2.99954800    0.87554200   -0.05024400
 C                  5.19198200    3.95587200    0.75098200
 H                  3.37596500    5.10117000    0.55144700
 C                  5.77172400    2.68839100    0.70547800
 H                  5.40835500    0.59030000    0.37240700
 H                  5.80259300    4.82601900    0.97413300
 H                  6.83443300    2.56506100    0.89153800
 C                 -0.70122500    4.03591500   -0.23333200
 C                 -1.44571500    3.32233300    0.72892100
 C                 -1.37991100    4.52383000   -1.36694300
 C                 -2.81179500    3.10827800    0.56002900
 H                 -0.94451500    2.96329600    1.62248600
 C                 -2.73847700    4.29434100   -1.53297700
 H                 -0.82041800    5.07279400   -2.11830900
 C                 -3.46352300    3.58665900   -0.57090600
 H                 -3.36209100    2.54958800    1.31163900
 H                 -3.23960700    4.66899500   -2.42143800
 H                 -4.52707100    3.41249300   -0.70435700

91
1_P_Ph_Z
# Electronic energy = -1835.607974 a.u,
# Free energy = -1834.901802 a.u.
 Au                -0.18041000    0.56074000    0.19639500
 H                 -0.29970600    4.60029200    0.00182700
 C                  0.11854800    3.59189900    0.07999900
 C                 -0.70101300    2.54788000    0.32769000
 C                  0.13716500   -1.44755500   -0.03769800
 N                 -0.82039700   -2.33300000   -0.40568800
 N                  1.25722700   -2.19542600    0.08095900
 C                 -0.30807300   -3.61322800   -0.51769400
 C                 -2.16037100   -1.93904500   -0.74261000
 C                  1.00745200   -3.52635500   -0.21290400
 C                  2.55250500   -1.66647100    0.40396200
 H                 -0.92159600   -4.45170200   -0.80489300
 C                 -3.12099100   -1.86376800    0.27321900
 C                 -2.42574500   -1.59068400   -2.07497600
 H                  1.78340600   -4.27353200   -0.17230800
 C                  3.32540200   -1.12250700   -0.63002800
 C                  2.98155100   -1.71970700    1.73758600
 C                 -4.40261000   -1.44426800   -0.08702900
 C                 -2.79859600   -2.17582500    1.72478900
 C                 -3.72183400   -1.17637800   -2.38320600
 C                 -1.34856500   -1.60551100   -3.14878900
 C                  4.59981100   -0.66025300   -0.29849900
 C                  2.81688200   -0.99973800   -2.05765300
 C                  4.25972300   -1.23590700    2.01792600
 C                  2.07002900   -2.21709800    2.84870000
 H                 -5.17037900   -1.36283800    0.67632100
 C                 -4.70269500   -1.10942100   -1.40092500
 H                 -1.75486100   -2.49800400    1.77956000
 H                 -3.96301300   -0.89096100   -3.40265900
 H                 -0.43929300   -2.03338000   -2.71685700
 H                  5.22724500   -0.22882700   -1.07259400
 C                  5.06650700   -0.72575300    1.00745300
 H                  1.80078000   -1.40272100   -2.09647500
 H                  4.62877100   -1.25461000    3.03837100
 H                  1.27279500   -2.81105800    2.39193200
 H                 -5.70480800   -0.78143200   -1.66003600
 H                  6.06092900   -0.35942800    1.24452100
 C                 -2.93541300   -0.91927400    2.59405600
 H                 -2.29480400   -0.11257500    2.22501500
 H                 -3.96560900   -0.54779800    2.60178300
 H                 -2.64835600   -1.14025200    3.62756000
 C                 -3.66327600   -3.32434400    2.25800200
 H                 -3.54903000   -4.22637400    1.64809100
 H                 -3.37612600   -3.57005400    3.28557000
 H                 -4.72556500   -3.05749400    2.26660400
 C                  1.40769900   -1.02553800    3.55575000
 H                  2.16126500   -0.39072100    4.03495400
 H                  0.84636300   -0.40553900    2.84923500
 H                  0.71481000   -1.37416300    4.32901700
 C                  2.79024300   -3.12381400    3.85165000
 H                  2.06792500   -3.54655300    4.55715400
 H                  3.30062300   -3.95226200    3.35036700
 H                  3.53285700   -2.57519000    4.44017800
 C                  3.67327500   -1.82038600   -3.02903300
 H                  3.70523000   -2.87589800   -2.73959200
 H                  3.26272200   -1.75803900   -4.04224100
 H                  4.70373600   -1.45056100   -3.06519700
 C                  2.73585100    0.47201700   -2.48312100
 H                  2.10899400    1.05016900   -1.79773800
 H                  3.72546000    0.93990100   -2.50117100
 H                  2.30912200    0.55132500   -3.48838900
 C                 -1.74356400   -2.48657000   -4.33944100
 H                 -0.92182900   -2.53661400   -5.06117100
 H                 -1.97831900   -3.50709500   -4.02027700
 H                 -2.61868100   -2.08863200   -4.86406100
 C                 -1.00833900   -0.17820900   -3.59692300
 H                 -1.87556500    0.31126500   -4.05346700
 H                 -0.68226200    0.43541300   -2.75093500
 H                 -0.20307900   -0.19506700   -4.33903600
 C                  1.57397800    3.51378700   -0.16747300
 C                  2.14691700    4.25716600   -1.20870900
 C                  2.42265200    2.72469000    0.62174200
 C                  3.51049300    4.18965700   -1.47554600
 H                  1.50584000    4.88275800   -1.82476100
 C                  3.78813300    2.66412500    0.36326400
 H                  2.00515800    2.16694700    1.45450900
 C                  4.33853000    3.39060100   -0.68950800
 H                  3.92837700    4.76461400   -2.29714600
 H                  4.42202500    2.04710000    0.99181400
 H                  5.40498900    3.34297000   -0.89035300
 C                 -2.13424500    2.84649500    0.60989700
 C                 -3.16137200    2.06686900    0.05244700
 C                 -2.50752700    3.89319600    1.46649500
 C                 -4.49833100    2.33752600    0.31819300
 H                 -2.90294700    1.23699200   -0.60089400
 C                 -3.84609200    4.16111900    1.74079200
 H                 -1.73098600    4.48816200    1.93905300
 C                 -4.84995000    3.38687000    1.16553400
 H                 -5.26790000    1.71823600   -0.13441400
 H                 -4.10444800    4.97387500    2.41415000
 H                 -5.89413000    3.59213000    1.38273200

10
MeCCMe
# Electronic energy = -155.930991 a.u,
# Free energy = -155.872344 a.u.
 C                  0.00000000    0.00000000    2.06489700
 H                 -0.50980600    0.88541400    2.45802500
 H                 -0.51188800   -0.88421100    2.45802500
 H                  1.02169300   -0.00120200    2.45802500
 C                  0.00000000    0.00000000    0.60369400
 C                  0.00000000    0.00000000   -0.60369400
 C                  0.00000000    0.00000000   -2.06489700
 H                  0.51188800   -0.88421100   -2.45802500
 H                 -1.02169300   -0.00120200   -2.45802500
 H                  0.50980600    0.88541400   -2.45802500

77
1_Me_1
# Electronic energy = -1452.156753 a.u,
# Free energy = -1451.554447 a.u.
 Au                 0.02118300    0.59406500    1.31706100
 H                  0.81790700    2.02077500    0.96735100
 C                 -0.43354800    0.56598400    3.33088500
 C                 -0.90427100   -0.52853000    2.86345200
 C                  0.08331700   -0.05360000   -0.67902500
 N                 -0.92763100   -0.09566100   -1.58350300
 N                  1.19665700   -0.27706300   -1.41894600
 C                 -0.45000200   -0.32138500   -2.86671500
 C                 -2.31685300   -0.01928400   -1.23067800
 C                  0.89090600   -0.44593000   -2.76032600
 C                  2.51737100   -0.37337500   -0.86731000
 H                 -1.10860300   -0.38129900   -3.71802700
 C                 -3.03440400   -1.22254300   -1.12596000
 C                 -2.88874800    1.23561600   -0.98744800
 H                  1.65140200   -0.64060400   -3.49875500
 C                  3.34325800    0.75909500   -0.89931600
 C                  2.91761200   -1.59550800   -0.31167400
 C                 -4.37243200   -1.13869600   -0.74229800
 C                 -2.37016200   -2.57010300   -1.37694600
 C                 -4.23393100    1.26415100   -0.61216500
 C                 -2.10937200    2.52914200   -1.16342000
 C                  4.63285500    0.62543300   -0.38497700
 C                  2.86340000    2.07778100   -1.48293900
 C                  4.21367300   -1.67430000    0.20083600
 C                  1.99219300   -2.79948900   -0.23877600
 H                 -4.96067700   -2.04476300   -0.64167300
 C                 -4.96554900    0.09207000   -0.48442000
 H                 -1.53258600   -2.40994400   -2.06228500
 H                 -4.71304200    2.21844400   -0.41711300
 H                 -1.04637500    2.28277400   -1.21578000
 H                  5.30482600    1.47758900   -0.39765000
 C                  5.06547000   -0.57891700    0.15723200
 H                  4.55709000   -2.60541600    0.64213200
 H                 -6.00821600    0.13581400   -0.18461600
 H                  6.07129000   -0.66001400    0.55819200
 H                  1.04207000   -2.52937900   -0.70747500
 H                  1.77050200    2.04603900   -1.51087800
 C                 -2.28215700    3.48185300    0.02327400
 H                 -1.60809100    4.33692400   -0.08733000
 H                 -3.30365500    3.87219200    0.09193100
 H                 -2.03566300    2.98388200    0.96526300
 C                 -2.49989400    3.20610900   -2.48423900
 H                 -2.32035700    2.54620800   -3.33941400
 H                 -3.56120900    3.47941100   -2.48885400
 H                 -1.91540800    4.12004800   -2.63304100
 C                 -1.78716000   -3.13393000   -0.07450700
 H                 -1.10631600   -2.41943700    0.39581300
 H                 -2.58704800   -3.35897700    0.63920000
 H                 -1.23890200   -4.06200100   -0.27163000
 C                 -3.30142000   -3.58723400   -2.04301100
 H                 -3.76868300   -3.17855600   -2.94443800
 H                 -2.73221500   -4.47730100   -2.32948400
 H                 -4.09743700   -3.91919200   -1.36819600
 C                  1.68813400   -3.16856100    1.21835700
 H                  2.59488600   -3.47975700    1.74868100
 H                  1.25733500   -2.31732200    1.75438600
 H                  0.97563100   -3.99939500    1.25979900
 C                  2.56060900   -3.99424300   -1.01315400
 H                  1.85252800   -4.82962200   -0.99626200
 H                  2.75372400   -3.73405600   -2.05887000
 H                  3.50080600   -4.34770100   -0.57610800
 C                  3.24647700    3.27680200   -0.61089900
 H                  4.32773100    3.45367200   -0.60426900
 H                  2.77062600    4.18308100   -0.99945700
 H                  2.90629300    3.13106500    0.41790200
 C                  3.37702200    2.25366300   -2.91844700
 H                  4.47225600    2.28701400   -2.94011300
 H                  3.05536300    1.43183200   -3.56611500
 H                  3.00221500    3.18829500   -3.34883000
 C                 -1.64475600   -1.78081600    3.14660700
 H                 -1.88599900   -1.86508800    4.21291800
 H                 -2.57869500   -1.80953400    2.57675800
 H                 -1.06098900   -2.65992900    2.85533700
 C                 -0.22569200    1.46675600    4.48943300
 H                 -0.69001300    2.44041200    4.30631300
 H                 -0.65409300    1.03986200    5.40348900
 H                  0.84151500    1.64382300    4.65196400

77
TS1_P_Me_E
# Electronic energy = -1452.117721 a.u,
# Free energy = -1451.520449 a.u.
# Imaginary frequency = -805.70
 Au                -0.02430000   -0.22433300    1.26317000
 H                  0.12094900    0.61753400    2.77033500
 C                 -0.11015500   -0.95380700    3.33669200
 C                 -0.27276000   -1.96789000    2.56102200
 C                  0.03532300    0.36970000   -0.63307100
 N                 -1.01511000    0.65922100   -1.44996400
 N                  1.12815300    0.55251700   -1.42349100
 C                 -0.58335800    1.01494100   -2.72056900
 C                 -2.38173600    0.47381000   -1.06460200
 C                  0.76449700    0.94540700   -2.70463300
 C                  2.46936900    0.29558700   -0.99335700
 H                 -1.27661000    1.27692300   -3.50311800
 C                 -2.96927100   -0.77874400   -1.29768700
 C                 -3.06102600    1.52940700   -0.44292500
 H                  1.49944000    1.13885800   -3.46886800
 C                  3.23120800    1.35845000   -0.49110900
 C                  2.95467000   -1.01818700   -1.07440900
 C                 -4.29411300   -0.95186500   -0.89644200
 C                 -2.20833200   -1.92491900   -1.94678400
 C                 -4.38633000    1.30777800   -0.06474900
 C                 -2.39920400    2.87151400   -0.17867900
 C                  4.53899900    1.08051500   -0.09029300
 C                  2.66904900    2.76399500   -0.35759400
 C                  4.26853800   -1.24429500   -0.66302400
 C                  2.09975700   -2.16811000   -1.58386200
 H                 -4.77911100   -1.91062500   -1.05547700
 C                 -4.99733700    0.08082400   -0.28849600
 H                 -1.21241300   -1.56337900   -2.21654100
 H                 -4.94371700    2.10524000    0.41796200
 H                 -1.35255700    2.79710300   -0.48546400
 H                  5.15722300    1.88155400    0.30451900
 C                  5.05513600   -0.20568600   -0.18013600
 H                  4.67897800   -2.24839400   -0.71636400
 H                 -6.02726800   -0.07418300    0.01847600
 H                  6.07471400   -0.40256200    0.13724400
 H                  1.08546300   -1.79246800   -1.74165300
 H                  1.63647400    2.75067000   -0.71655300
 C                 -2.40707800    3.21639800    1.31486600
 H                 -1.86684100    4.15311600    1.48790800
 H                 -3.42666300    3.34487000    1.69484900
 H                 -1.91694200    2.43080100    1.89748000
 C                 -3.05306300    3.97958200   -1.01377100
 H                 -3.01439200    3.74823100   -2.08328800
 H                 -4.10478100    4.11756900   -0.73913500
 H                 -2.53866900    4.93295500   -0.85379800
 C                 -2.01221600   -3.08759200   -0.96625900
 H                 -1.46607700   -2.75399600   -0.07940400
 H                 -2.97301500   -3.50585300   -0.64529700
 H                 -1.44039000   -3.89153200   -1.44267500
 C                 -2.89045800   -2.38759400   -3.23983600
 H                 -3.01176200   -1.55884100   -3.94494500
 H                 -2.29157900   -3.16364100   -3.72787800
 H                 -3.88238700   -2.80931800   -3.04452300
 C                  1.99778500   -3.29273800   -0.54740400
 H                  2.96792000   -3.76932900   -0.36820400
 H                  1.62056300   -2.90422800    0.40282700
 H                  1.30713400   -4.06687400   -0.89812700
 C                  2.61911800   -2.68750400   -2.92989000
 H                  1.96934500   -3.48364300   -3.30859900
 H                  2.65061900   -1.89019500   -3.67954700
 H                  3.63062100   -3.09788800   -2.83450300
 C                  2.63084500    3.20334500    1.11104900
 H                  3.63850200    3.26544800    1.53699400
 H                  2.16985300    4.19306600    1.19799700
 H                  2.04513300    2.50064300    1.71116000
 C                  3.44878900    3.76198300   -1.22223900
 H                  4.49091100    3.84637200   -0.89490600
 H                  3.45231700    3.46103800   -2.27496300
 H                  2.99818500    4.75770300   -1.15521000
 C                 -0.51024200   -3.43075000    2.68483800
 H                 -0.45285200   -3.78999200    3.72142300
 H                 -1.50122800   -3.68322300    2.29193400
 H                  0.21188500   -3.99461400    2.08505600
 C                 -0.03682200   -0.54992500    4.76865100
 H                 -0.82069900    0.17349500    5.01314300
 H                 -0.16256000   -1.43438700    5.40409300
 H                  0.92721700   -0.08567400    4.99757200

77
1_P_Me_E
# Electronic energy = -1452.227989 a.u,
# Free energy = -1451.624387 a.u.
 Au                -0.04224000    1.21356800   -0.14054700
 H                 -2.23685200    3.26904300   -0.44262000
 C                 -1.33136900    3.87498200   -0.51433700
 C                 -0.14148200    3.24816300   -0.41431300
 C                  0.06703600   -0.82089800    0.13188800
 N                  1.18212200   -1.58267000    0.23341600
 N                 -0.94996100   -1.70706600    0.24972700
 C                  0.86968400   -2.91963700    0.41082800
 C                  2.51082600   -1.04966500    0.13664600
 C                 -0.48125700   -2.99845700    0.42127500
 C                 -2.33290300   -1.33125100    0.17678200
 H                  1.63143400   -3.67575100    0.51098500
 C                  3.09501800   -0.94865000   -1.13287300
 C                  3.14492400   -0.61693100    1.30816500
 H                 -1.14845900   -3.83777300    0.53217700
 C                 -2.99132500   -0.97239100    1.35978800
 C                 -2.94660500   -1.29941000   -1.08232900
 C                  4.38022300   -0.41022400   -1.20529400
 C                  2.36084000   -1.36121800   -2.39893400
 C                  4.42900600   -0.08526300    1.18238800
 C                  2.46306000   -0.67072900    2.66578900
 C                 -4.32803900   -0.58552800    1.25627900
 C                 -2.28490600   -0.95324800    2.70573500
 C                 -4.28392800   -0.90453500   -1.13257500
 C                 -2.19313700   -1.63430700   -2.35993300
 H                  4.86349400   -0.30979400   -2.17256600
 C                  5.04239600    0.01373100   -0.06000300
 H                  1.40258600   -1.80224000   -2.10973900
 H                  4.94974500    0.26759700    2.06763600
 H                  1.49940200   -1.17331100    2.54308400
 H                 -4.87009700   -0.29252900    2.15045700
 C                 -4.96879700   -0.55399500    0.02416800
 H                 -4.79156100   -0.85861300   -2.09142200
 H                  6.04007000    0.43485100   -0.13784300
 H                 -6.00739200   -0.24355500   -0.03642600
 H                 -1.19353700   -1.98307600   -2.08479500
 H                 -1.27755300   -1.35609200    2.56699800
 C                  2.17427100    0.74454800    3.18264600
 H                  1.63223200    0.69970300    4.13316900
 H                  3.10201400    1.30257200    3.35033200
 H                  1.56492200    1.30720800    2.46791600
 C                  3.27783500   -1.48283400    3.67913400
 H                  3.47024600   -2.49707400    3.31474900
 H                  4.24445600   -1.01267400    3.88947800
 H                  2.73538200   -1.55935300    4.62709900
 C                  2.05144600   -0.13718200   -3.27041600
 H                  1.47089800    0.60555400   -2.71380600
 H                  2.97183600    0.34415500   -3.61900000
 H                  1.47359700   -0.43368400   -4.15207600
 C                  3.13660900   -2.42588800   -3.18301500
 H                  3.34313100   -3.30519600   -2.56441400
 H                  2.55850500   -2.75111500   -4.05412000
 H                  4.09430600   -2.03978900   -3.54814000
 C                 -2.01351400   -0.38241600   -3.22802100
 H                 -2.98050500    0.01325800   -3.55759100
 H                 -1.49581700    0.40827600   -2.67561000
 H                 -1.42584800   -0.61947800   -4.12121300
 C                 -2.87256500   -2.76570700   -3.14003100
 H                 -2.27523800   -3.03169200   -4.01824500
 H                 -2.98751900   -3.66260000   -2.52285800
 H                 -3.86647500   -2.47220900   -3.49428900
 C                 -2.13243200    0.48514500    3.21660800
 H                 -3.10901600    0.94622200    3.40055200
 H                 -1.57187500    0.49773100    4.15739000
 H                 -1.59738200    1.10553500    2.49049300
 C                 -2.99506000   -1.84156500    3.73369500
 H                 -3.99956400   -1.47012300    3.96285200
 H                 -3.09185100   -2.87055100    3.37265200
 H                 -2.42968400   -1.86181700    4.67109300
 C                  1.17297200    4.00055400   -0.50141100
 H                  1.07452900    5.08259600   -0.65082400
 H                  1.76354400    3.84753500    0.41049700
 H                  1.78426000    3.60966800   -1.32441100
 C                 -1.62043000    5.34143100   -0.71709300
 H                 -2.22549200    5.73642500    0.10939800
 H                 -0.72229600    5.95907700   -0.79052500
 H                 -2.20512600    5.49962100   -1.63267800

77
TS1_P_Me_Z
# Electronic energy = -1452.124599 a.u,
# Free energy = -1451.523796 a.u.
# Imaginary frequency = -215.32
 Au                -0.07495500   -0.36307300   -1.22231900
 H                 -0.25204600   -1.01998200   -2.85358600
 C                 -1.22477600   -1.89324700   -2.88062900
 C                 -0.84619200   -3.13985800   -2.82502200
 C                  0.15469700    0.47012800    0.62017800
 N                  1.29164100    0.77563700    1.28266600
 N                 -0.84097600    0.80459700    1.47092900
 C                  1.01329500    1.29858500    2.53375100
 C                  2.60424200    0.51302900    0.76133800
 C                 -0.33508100    1.31198300    2.65447400
 C                 -2.23180600    0.58272100    1.18529900
 H                  1.79536900    1.60171200    3.21061400
 C                  3.19879000   -0.71943100    1.06853500
 C                  3.20379000    1.47370300   -0.06139900
 H                 -0.97801700    1.63323000    3.45779400
 C                 -2.97988700    1.63928000    0.64951800
 C                 -2.75938500   -0.69548900    1.41550400
 C                  4.45194500   -0.97724100    0.51281200
 C                  2.49427200   -1.76241400    1.92415600
 C                  4.45975000    1.16821200   -0.58836600
 C                  2.52535700    2.78977100   -0.40500600
 C                 -4.32274300    1.39061500    0.36408000
 C                 -2.35105800    2.98296100    0.31641400
 C                 -4.10927700   -0.88940700    1.11891000
 C                 -1.91948200   -1.84383300    1.95359900
 H                  4.94279300   -1.92433500    0.71284000
 C                  5.07586300   -0.04367000   -0.30649200
 H                  1.67751800   -1.26828500    2.45966900
 H                  4.95454100    1.88503300   -1.23677300
 H                  1.57392800    2.83432100    0.13259900
 H                 -4.93443100    2.17950600   -0.06225800
 C                 -4.88323200    0.14164500    0.60236600
 H                 -1.36846800    3.02781300    0.79537100
 H                 -4.55598900   -1.86511100    1.28276100
 H                 -0.87690400   -1.51553300    1.99723600
 H                  6.04862700   -0.26670500   -0.73366800
 H                 -5.92933500   -0.03330900    0.37099900
 C                  1.86926900   -2.85070900    1.04041900
 H                  1.14848400   -2.42547400    0.33547800
 H                  2.63703400   -3.37048900    0.45723100
 H                  1.35015800   -3.59242900    1.65680400
 C                  3.41877600   -2.37353600    2.98259900
 H                  3.89649800   -1.60124000    3.59361900
 H                  2.84371700   -3.02608400    3.64715800
 H                  4.20754900   -2.98450000    2.53194100
 C                 -1.96755300   -3.06148800    1.02272800
 H                 -2.96904700   -3.50340100    0.98894100
 H                 -1.68417300   -2.80071600   -0.00176600
 H                 -1.27999100   -3.83460200    1.38069700
 C                 -2.34600200   -2.21230500    3.38012000
 H                 -1.70839600   -3.01067900    3.77388200
 H                 -2.27158400   -1.35350300    4.05529800
 H                 -3.38149600   -2.56903800    3.40401600
 C                 -3.16971800    4.16274900    0.85117500
 H                 -3.34506200    4.07279200    1.92783700
 H                 -2.63669100    5.10172900    0.67077200
 H                 -4.14341900    4.24108700    0.35666000
 C                 -2.12933600    3.10020100   -1.19811000
 H                 -1.51506700    2.27512700   -1.57371900
 H                 -3.08333200    3.07796800   -1.73599300
 H                 -1.62427900    4.04114200   -1.44095900
 C                  3.36502000    3.98920200    0.05064500
 H                  2.83340700    4.92416600   -0.15407700
 H                  3.57348100    3.94454700    1.12439400
 H                  4.32423600    4.03153800   -0.47618800
 C                  2.20663000    2.86668700   -1.90325700
 H                  3.12182600    2.86606100   -2.50509100
 H                  1.59498700    2.01564800   -2.22019700
 H                  1.65651100    3.78622700   -2.12878700
 C                 -2.50684400   -1.18471000   -3.21682400
 H                 -2.94961400   -0.68045900   -2.34849300
 H                 -2.35678500   -0.42654500   -3.99454500
 H                 -3.22806800   -1.91962100   -3.58411500
 C                  0.52964400   -3.55244300   -2.45045300
 H                  0.98791500   -4.18739500   -3.21928400
 H                  1.20978000   -2.68167800   -2.27763500
 H                  0.52680400   -4.14758100   -1.52781700

77
1_P_Me_Z
# Electronic energy = -1452.231493 a.u,
# Free energy = -1451.627224 a.u.
 Au                 0.03608200    0.23045900   -1.25394800
 H                 -0.03897500    2.00698100   -4.87870100
 C                 -0.13747400    1.87876400   -3.79349300
 C                  0.12864600    0.67411600   -3.26116700
 C                 -0.01449300   -0.23087200    0.75459700
 N                  1.04563100   -0.36927000    1.58563800
 N                 -1.08780700   -0.46957500    1.54590800
 C                  0.64563600   -0.69072600    2.87128400
 C                  2.40576100   -0.19128300    1.16369300
 C                 -0.70514700   -0.76087300    2.84472400
 C                 -2.44340700   -0.43111000    1.07493800
 H                  1.35464000   -0.84057500    3.66926900
 C                  3.12908500   -1.32062500    0.75737700
 C                  2.93093800    1.10686000    1.13683100
 H                 -1.42505200   -0.98271900    3.61570100
 C                 -3.17785900    0.75005900    1.26001300
 C                 -2.95718200   -1.56119000    0.42803600
 C                  4.44129700   -1.11949900    0.32860800
 C                  2.50049300   -2.70492300    0.71422600
 C                  4.24964500    1.25401900    0.70428100
 C                  2.11041900    2.32608500    1.52722600
 C                 -4.48165000    0.77387500    0.76594400
 C                 -2.55963200    1.97510300    1.91953800
 C                 -4.26873600   -1.48668800   -0.04515200
 C                 -2.14152100   -2.82835500    0.22572000
 H                  5.03136100   -1.96749300   -0.00502900
 C                  4.99775500    0.15366700    0.30665400
 H                  1.56074800   -2.66973000    1.27339900
 H                  4.69051600    2.24574600    0.66666300
 H                  1.10870100    1.98861300    1.80843400
 H                 -5.08301700    1.66976000    0.87873000
 C                 -5.02160500   -0.33276600    0.11993700
 H                 -1.75801800    1.63198800    2.58161500
 H                 -4.70076300   -2.34233700   -0.55564600
 H                 -1.14529700   -2.66523600    0.64616600
 H                  6.01948700    0.28999400   -0.03423300
 H                 -6.03740700   -0.29129100   -0.26101200
 C                  2.15717700   -3.08850800   -0.73200100
 H                  1.48909000   -2.35082600   -1.18845100
 H                  3.06237100   -3.14655200   -1.34651200
 H                  1.66416200   -4.06615100   -0.76187300
 C                  3.38199200   -3.76841000    1.37773100
 H                  3.64136600   -3.49000600    2.40408200
 H                  2.85427900   -4.72711000    1.40856300
 H                  4.31434300   -3.92741100    0.82597300
 C                 -1.95742900   -3.13719500   -1.26477400
 H                 -2.91453700   -3.35837400   -1.74952300
 H                 -1.50174000   -2.28920800   -1.78576800
 H                 -1.30789000   -4.00908400   -1.39436000
 C                 -2.76675400   -4.01345300    0.97157800
 H                 -2.14258800   -4.90607500    0.85910700
 H                 -2.86787200   -3.80189600    2.04102900
 H                 -3.76197700   -4.25221500    0.58123300
 C                 -3.55266500    2.75624700    2.78552600
 H                 -4.06013100    2.10653700    3.50551300
 H                 -3.02404100    3.53499600    3.34424000
 H                 -4.31679700    3.25686300    2.18187400
 C                 -1.92078200    2.88803600    0.86237000
 H                 -1.15798400    2.35568500    0.28645800
 H                 -2.67589900    3.25185200    0.15709000
 H                 -1.45172800    3.75581900    1.33877500
 C                  2.71368500    3.03954700    2.74292100
 H                  2.08424700    3.88533600    3.03864500
 H                  2.79890000    2.36313600    3.59961400
 H                  3.71321500    3.43011600    2.52295800
 C                  1.94700600    3.28144200    0.33845100
 H                  2.90993700    3.70252900    0.02931700
 H                  1.51243000    2.76566500   -0.52373100
 H                  1.28910300    4.11443000    0.60737100
 C                 -0.56356600    3.12330600   -3.06534700
 H                  0.17548700    3.92777800   -3.18020000
 H                 -1.51295800    3.51072800   -3.45810600
 H                 -0.69503600    2.93775100   -1.99472000
 C                  0.55389700   -0.43908100   -4.20104300
 H                 -0.12551200   -1.29882500   -4.13586600
 H                  0.58429200   -0.11791200   -5.25249600
 H                  1.55011300   -0.81901200   -3.93990700

16
MeOOCCCCOOMe_AuF
# Electronic energy = -532.908375 a.u,
# Free energy = -532.830349 a.u.
 C                  0.60021800    0.19810900   -0.05994300
 C                 -0.60020700    0.19787600    0.05973000
 C                 -2.03847100    0.25039700    0.27270400
 C                  2.03858100    0.25131800   -0.27214900
 O                  2.55728700    0.99700200   -1.07013400
 O                 -2.55677700    0.99322700    1.07361200
 O                  2.66819000   -0.61104000    0.51402200
 O                 -2.66852100   -0.60908800   -0.51625100
 C                 -4.10068300   -0.63487900   -0.38709200
 H                 -4.44107500   -1.38461500   -1.09902500
 H                 -4.38464700   -0.91593800    0.62908400
 H                 -4.52096200    0.34280800   -0.63195400
 C                  4.10043600   -0.63634500    0.38569500
 H                  4.52054300    0.34049200    0.63421600
 H                  4.44038500   -1.38851100    1.09527300
 H                  4.38507800   -0.91389900   -0.63125100

85
TS2_P_COOMe_Me_Z
# Electronic energy = -1929.634652 a.u,
# Free energy = -1928.996668 a.u.
# Imaginary frequency = -146.85
 Au                 0.22541100    0.58573600    0.03926700
 C                 -0.26885200   -1.36094000   -0.14232800
 N                  0.56738200   -2.39614100   -0.03241400
 C                 -0.14634000   -3.68227600   -0.01221500
 C                 -1.52157300   -3.28117400   -0.54996500
 N                 -1.50540400   -1.82363700   -0.34999300
 C                  1.94880800   -2.27849400    0.31517000
 C                  2.89763500   -2.37607200   -0.71603400
 C                  4.24201100   -2.23639300   -0.37218600
 H                  5.00451000   -2.29197500   -1.14220700
 C                  4.62045800   -2.01645300    0.94875600
 H                  5.67197800   -1.90649500    1.19653100
 C                  3.66261200   -1.93511000    1.95084600
 H                  3.97182000   -1.76407900    2.97805900
 C                  2.30308300   -2.06476200    1.65532400
 C                 -2.64705200   -1.00522800   -0.61153300
 C                 -3.55182100   -0.77899800    0.44021000
 C                 -4.66489600    0.01937800    0.17586500
 H                 -5.38052800    0.22454100    0.96522700
 C                 -4.87093900    0.55965900   -1.09001200
 H                 -5.74424100    1.17745600   -1.27691400
 C                 -3.96248500    0.31972300   -2.11231900
 H                 -4.13041300    0.75209100   -3.09456200
 C                 -2.83020400   -0.47065600   -1.89539400
 H                 -0.19233200   -4.05440900    1.01777600
 H                 -2.34780000   -3.73954000   -0.00432600
 C                  0.94727500    3.19342300    0.20388000
 C                  0.06078900    2.63864900    0.86119300
 F                  1.99537400    1.98854400   -1.22594400
 C                 -1.84325100   -0.71204200   -3.02662500
 C                 -3.29521100   -1.34851800    1.82806400
 H                 -2.68795500   -2.25153100    1.70780000
 C                  2.46015200   -2.57083900   -2.16034400
 H                  1.50074500   -3.09873100   -2.14733900
 C                  1.26868300   -1.96791300    2.76643500
 H                  0.27409900   -2.06042900    2.32007800
 H                 -1.63332800   -3.49984100   -1.61819600
 H                  0.36141300   -4.41961100   -0.63578400
 H                 -1.04069600   -1.35428600   -2.65225500
 C                  1.42865800   -3.11551000    3.77139400
 H                  0.64129200   -3.06742200    4.53102100
 H                  1.36667000   -4.09010400    3.27619100
 H                  2.39409400   -3.05998800    4.28623300
 C                  1.32427300   -0.60534100    3.46767200
 H                  2.27980100   -0.46027000    3.98297300
 H                  1.20029400    0.21260900    2.75017600
 H                  0.52550100   -0.52686100    4.21234200
 C                 -4.57818100   -1.75669700    2.55787100
 H                 -5.20052200   -2.41449500    1.94274200
 H                 -4.32450200   -2.29136200    3.47873900
 H                 -5.17925500   -0.88709400    2.84371700
 C                 -2.47911100   -0.36081600    2.67444100
 H                 -1.51752600   -0.13509500    2.20359000
 H                 -3.01962500    0.58282300    2.80081200
 H                 -2.28268800   -0.77967000    3.66732800
 C                 -1.19657300    0.60099100   -3.48441700
 H                 -0.45198000    0.40792900   -4.26335300
 H                 -1.94276300    1.29014000   -3.89478200
 H                 -0.68976900    1.10263700   -2.65280700
 C                 -2.50784400   -1.44311500   -4.19950800
 H                 -2.95642400   -2.38831200   -3.87671600
 H                 -3.29642100   -0.83374200   -4.65430300
 H                 -1.76748900   -1.66373600   -4.97549900
 C                  3.43620400   -3.42297500   -2.97645800
 H                  3.65345400   -4.37435300   -2.48021300
 H                  3.00390700   -3.64213600   -3.95802500
 H                  4.38469200   -2.90370100   -3.14884700
 C                  2.22475000   -1.21277000   -2.83763100
 H                  1.47602600   -0.62156200   -2.30191800
 H                  3.15041200   -0.62809700   -2.86420600
 H                  1.87912400   -1.35454800   -3.86765400
 C                  1.79880400    4.19940600   -0.44471500
 C                 -0.97399800    2.73074900    1.90581900
 O                  2.98823600    4.27510100    0.13325500
 O                 -2.22806600    2.89964200    1.49402400
 O                  1.38450300    4.92612900   -1.31800900
 O                 -0.70767300    2.66194300    3.08147400
 C                  3.88748200    5.23641200   -0.43676200
 H                  4.80342000    5.15881900    0.14674700
 H                  4.08298200    4.99567400   -1.48410200
 H                  3.47199700    6.24369300   -0.35987300
 C                 -2.52853300    2.96173000    0.09178000
 H                 -2.28805800    2.01381600   -0.39829600
 H                 -3.60034800    3.14303200    0.03544200
 H                 -1.98808500    3.78197500   -0.38666400

85
2_P_COOMe_Me_Z
# Electronic energy = -1929.710281 a.u,
# Free energy = -1929.071203 a.u.
 Au                 0.38824900   -0.28361000    0.13917000
 C                 -1.48729600    0.45392500   -0.19587200
 N                 -2.64842800   -0.20246700   -0.19202000
 C                 -3.80766700    0.69511400   -0.31309700
 C                 -3.14508500    2.02920500   -0.68666600
 N                 -1.72628500    1.74750900   -0.42823000
 C                 -2.78129400   -1.58888000    0.12521200
 C                 -2.86143100   -2.50803000   -0.93339100
 C                 -2.97719800   -3.86052100   -0.61082400
 H                 -3.02776400   -4.60071400   -1.40321500
 C                 -3.01851900   -4.27509300    0.71645900
 H                 -3.10721000   -5.33212200    0.94894600
 C                 -2.93928100   -3.34541200    1.74561400
 H                 -2.96504300   -3.68275500    2.77781400
 C                 -2.81714700   -1.98101300    1.47167400
 C                 -0.69729900    2.73160000   -0.55367500
 C                 -0.32123900    3.45552400    0.58913600
 C                  0.71422500    4.38282700    0.45989700
 H                  1.04169500    4.94480600    1.32940500
 C                  1.33986500    4.58793200   -0.76464000
 H                  2.14441000    5.31276800   -0.84583700
 C                  0.94904100    3.85931800   -1.88172800
 H                  1.45387600    4.01729800   -2.83056800
 C                 -0.07497400    2.91327900   -1.79862900
 H                 -4.33419900    0.74235600    0.64628400
 H                 -3.48883000    2.86324800   -0.07120100
 C                  3.07988300   -1.68066900   -0.18961500
 C                  2.34480600   -0.81420300    0.50121100
 F                  2.52238600   -2.41933800   -1.19265700
 C                 -0.45353400    2.09068600   -3.02001700
 C                 -0.96964600    3.20385400    1.94109100
 H                 -1.85746900    2.58585000    1.77615600
 C                 -2.75547900   -2.04869300   -2.37932400
 H                 -3.00644000   -0.98377900   -2.40900700
 C                 -2.70750300   -0.97993200    2.61128600
 H                 -2.61162500    0.02106300    2.18031700
 H                 -3.28470800    2.28668700   -1.74202800
 H                 -4.49820400    0.33146300   -1.07682500
 H                 -1.28066500    1.43033600   -2.74396800
 C                 -3.96826600   -0.98770800    3.48449200
 H                 -3.89699400   -0.21831900    4.26047500
 H                 -4.86640400   -0.79079800    2.88995200
 H                 -4.09993400   -1.95382300    3.98394300
 C                 -1.44957300   -1.23264800    3.45158400
 H                 -1.49175200   -2.20889500    3.94669100
 H                 -0.54803800   -1.20776000    2.83022600
 H                 -1.35009400   -0.46670400    4.22769900
 C                 -1.43075100    4.50069900    2.61519300
 H                 -2.09362100    5.07606900    1.96076900
 H                 -1.97685400    4.27043900    3.53583200
 H                 -0.58442700    5.14036900    2.88705000
 C                 -0.02377000    2.40945100    2.85224000
 H                  0.24464400    1.44865400    2.40011000
 H                  0.90318400    2.96354000    3.03603400
 H                 -0.49923700    2.21185600    3.81885900
 C                  0.71287700    1.19659900   -3.46079500
 H                  0.41567700    0.57244700   -4.30996900
 H                  1.57680800    1.79554900   -3.76937300
 H                  1.03167000    0.53566400   -2.64732600
 C                 -0.93692400    2.98135700   -4.17073100
 H                 -1.77865200    3.60929000   -3.86116100
 H                 -0.13843500    3.64069900   -4.52833000
 H                 -1.26304100    2.36557800   -5.01543100
 C                 -3.72975400   -2.77516600   -3.31144900
 H                 -4.75926300   -2.70844700   -2.94517800
 H                 -3.69373900   -2.32676900   -4.30959800
 H                 -3.47610300   -3.83468900   -3.42151300
 C                 -1.30903700   -2.18980300   -2.87558100
 H                 -0.61487000   -1.62970200   -2.23982900
 H                 -0.99720500   -3.24030300   -2.86613500
 H                 -1.21600200   -1.81564700   -3.90089100
 C                  4.52837500   -1.94308800   -0.00682900
 C                  2.92877100   -0.09170800    1.66514800
 O                  4.96802100   -2.96259000   -0.74186400
 O                  3.38348700    1.15978600    1.48179700
 O                  5.22959400   -1.28286100    0.73403800
 O                  2.88443400   -0.53504300    2.79360000
 C                  6.36368200   -3.25909900   -0.61533200
 H                  6.54665900   -4.09837900   -1.28489500
 H                  6.96737400   -2.39834800   -0.91231500
 H                  6.60507100   -3.53562300    0.41356500
 C                  3.49891900    1.68409800    0.15912100
 H                  2.52368100    1.74696300   -0.33377400
 H                  3.90871900    2.68774900    0.27506600
 H                  4.18228100    1.07962500   -0.44313100

85
2_2_COOMe
# Electronic energy = -1929.651861 a.u,
# Free energy = -1929.016226 a.u.
 Au                 0.00223400    0.68753000   -0.02667800
 C                  0.80058600    2.82193400    0.02038900
 C                 -0.42151100    2.81289800   -0.13894200
 C                 -0.12329400   -1.33698000   -0.06927800
 N                  0.90614400   -2.16853600   -0.21217600
 N                 -1.25503800   -2.03385100    0.00456400
 C                  0.49364300   -3.57740400   -0.10629500
 C                  2.27370700   -1.75070200   -0.21218000
 C                 -1.03158300   -3.47008900   -0.23024100
 C                 -2.55837100   -1.45001600    0.07950100
 H                  0.94825900   -4.17209100   -0.90023000
 C                  2.91655900   -1.58887000   -1.45016700
 C                  2.90928500   -1.49786800    1.01300000
 H                 -1.56508200   -4.06886400    0.50975700
 C                 -3.16494300   -1.35336300    1.34277900
 C                 -3.17343500   -0.98798100   -1.09377200
 C                  4.24199500   -1.15354000   -1.43812500
 C                  2.17321400   -1.81814900   -2.75721200
 C                  4.24019900   -1.07597900    0.97374900
 C                  2.19995100   -1.66259700    2.34796200
 C                 -4.43429900   -0.77868200    1.40964000
 C                 -2.42989500   -1.79386100    2.59916900
 C                 -4.44664400   -0.42463100   -0.97676600
 C                 -2.49400600   -1.05294600   -2.45263800
 H                  4.76737900   -0.99975200   -2.37512900
 C                  4.89897100   -0.90471800   -0.23765600
 H                  4.76348800   -0.87130100    1.90337700
 H                 -4.93048500   -0.67804700    2.36954300
 C                 -5.07225900   -0.32538500    0.25931900
 H                 -4.95043700   -0.05564000   -1.86563600
 H                  5.93114500   -0.56774800   -0.24783200
 H                 -6.06148700    0.11689100    0.32989900
 C                 -1.79151900    3.30089900   -0.36675900
 H                 -1.39111800   -3.73298700   -1.23087300
 H                  0.80863800   -3.97505600    0.86444800
 H                  1.31130100   -2.45795300   -2.54196200
 H                 -1.66706700   -2.52050500    2.30234000
 H                  1.15381500   -1.91803100    2.15384000
 F                  1.61836600    5.14834200    0.41648600
 H                 -1.50842100   -1.51045500   -2.32423100
 C                 -3.34165700   -2.47955000    3.62072700
 H                 -3.90085000   -3.30470000    3.16836000
 H                 -2.74048600   -2.88468600    4.44085100
 H                 -4.06106900   -1.78050200    4.05967400
 C                 -1.70077800   -0.59776700    3.22950200
 H                 -1.00320000   -0.13828700    2.52061700
 H                 -2.41660800    0.17162200    3.53971200
 H                 -1.13537300   -0.91388600    4.11258800
 C                  2.20420800   -0.35642400    3.15139800
 H                  3.22098300   -0.07175700    3.44292300
 H                  1.77751700    0.47024100    2.57473900
 H                  1.61717600   -0.47429900    4.06793700
 C                  2.81299400   -2.81272200    3.15667000
 H                  2.26263600   -2.95646800    4.09234700
 H                  2.78558300   -3.75254700    2.59567300
 H                  3.85791500   -2.60262400    3.41029100
 C                  1.63115800   -0.48882900   -3.30274900
 H                  0.95947300   -0.00872200   -2.58267800
 H                  2.45001100    0.20860000   -3.51078800
 H                  1.07650500   -0.65285900   -4.23279800
 C                  3.02425100   -2.53529000   -3.80971500
 H                  3.45282000   -3.46188000   -3.41470600
 H                  2.40585700   -2.78853100   -4.67679600
 H                  3.84509200   -1.90595600   -4.16867500
 C                 -2.27129100    0.35485900   -3.02116100
 H                 -1.72327000    0.30250100   -3.96734400
 H                 -3.22239200    0.86390700   -3.21098400
 H                 -1.69106400    0.97370600   -2.32735700
 C                 -3.28296000   -1.92898500   -3.43306000
 H                 -3.42534500   -2.93948300   -3.03675500
 H                 -4.27164300   -1.50481500   -3.63896000
 H                 -2.74822900   -2.00743900   -4.38527600
 C                  2.27835600    2.82303100    0.06776200
 O                  2.94995900    2.82095100   -0.93506000
 O                 -2.05548200    4.11997000   -1.21083600
 O                  2.70397000    2.64314100    1.30752100
 O                 -2.64896000    2.71377200    0.45497700
 C                 -4.02406600    3.10374900    0.30222100
 H                 -4.56607800    2.54906200    1.06510800
 H                 -4.13114900    4.17868000    0.46014100
 H                 -4.38170000    2.83480200   -0.69387400
 C                  4.12788000    2.59372300    1.46663100
 H                  4.56606700    3.55689500    1.19586600
 H                  4.29508600    2.38689000    2.52239600
 H                  4.55370200    1.80158600    0.84785300

85
TS2_P_COOMe_Me_E
# Electronic energy = -1929.651706 a.u,
# Free energy = -1929.013343 a.u.
# Imaginary frequency = -105.00
 Au                -0.02786500    0.68400600   -0.05731100
 C                  0.71315800    2.90749900    0.00971600
 C                 -0.49883000    2.78015300   -0.18865400
 C                 -0.07194900   -1.34275900   -0.07988000
 N                  0.97551700   -2.14822800   -0.24231500
 N                 -1.18355500   -2.06942400    0.01955200
 C                  0.60177200   -3.56669200   -0.12017000
 C                  2.33263100   -1.69785900   -0.25856600
 C                 -0.92811000   -3.50019200   -0.21240800
 C                 -2.49683200   -1.51551400    0.14101300
 H                  1.05482100   -4.15397500   -0.92049500
 C                  2.96130600   -1.53290900   -1.50351400
 C                  2.97385300   -1.42224800    0.95844200
 H                 -1.42986700   -4.10876100    0.54168800
 C                 -3.05436300   -1.42106300    1.42687900
 C                 -3.16613600   -1.07072600   -1.00909800
 C                  4.27719200   -1.06969700   -1.50700200
 C                  2.21016500   -1.78874800   -2.80117000
 C                  4.29588400   -0.97383500    0.90388300
 C                  2.28062100   -1.59111600    2.30131300
 C                 -4.32655700   -0.86050100    1.54226200
 C                 -2.26894400   -1.85084100    2.65632100
 C                 -4.44036300   -0.52208900   -0.84349800
 C                 -2.54498700   -1.14236400   -2.39512500
 H                  4.79092200   -0.91249400   -2.44984500
 C                  4.93935000   -0.79639300   -0.31465400
 H                  4.82433600   -0.75509200    1.82741400
 H                 -4.78357600   -0.75996100    2.52150600
 C                 -5.01542200   -0.41990500    0.41679200
 H                 -4.98503900   -0.16625700   -1.71343000
 H                  5.96389900   -0.43763600   -0.33699200
 H                 -6.00563500    0.01246100    0.52510600
 C                 -1.87275100    3.23487300   -0.45730200
 H                 -1.30107900   -3.77860400   -1.20386700
 H                  0.94760800   -3.95062600    0.84562100
 H                  1.37253400   -2.45611600   -2.57411400
 H                 -1.49648400   -2.55459800    2.33067000
 H                  1.23657700   -1.86361200    2.11916100
 F                  1.36598700    5.13771100    0.18407400
 H                 -1.55101600   -1.59057500   -2.30448200
 C                 -3.13254100   -2.56979200    3.69698600
 H                 -3.67797000   -3.40890800    3.25357000
 H                 -2.49843100   -2.96120600    4.49883200
 H                 -3.86159200   -1.89553100    4.15828800
 C                 -1.55305800   -0.64189700    3.27665600
 H                 -0.88793500   -0.15874700    2.55255300
 H                 -2.27873300    0.10605500    3.61508500
 H                 -0.95444300   -0.95142500    4.14002900
 C                  2.27298800   -0.28018000    3.09684600
 H                  3.28839200    0.02225900    3.37507400
 H                  1.82590300    0.53572300    2.51994000
 H                  1.69814200   -0.40100800    4.02064400
 C                  2.91966600   -2.72675800    3.11036600
 H                  2.38073300   -2.87392800    4.05217200
 H                  2.90169200   -3.67006900    2.55484300
 H                  3.96356800   -2.49872600    3.35243500
 C                  1.61892900   -0.47833100   -3.34148700
 H                  0.94511300   -0.01573200   -2.61206300
 H                  2.41326600    0.24237100   -3.56473500
 H                  1.05455300   -0.66213500   -4.26196000
 C                  3.06992200   -2.47961100   -3.86408400
 H                  3.53482500   -3.39052900   -3.47371900
 H                  2.44799700   -2.75528400   -4.72176500
 H                  3.86396200   -1.82406300   -4.23621500
 C                 -2.35938300    0.26067400   -2.98802700
 H                 -1.85896800    0.20114900   -3.95983800
 H                 -3.32169500    0.76265300   -3.13536200
 H                 -1.74873000    0.88976600   -2.33077900
 C                 -3.36855600   -2.03485800   -3.33145400
 H                 -3.48820500   -3.04142400   -2.91796000
 H                 -4.36758900   -1.61878200   -3.50082800
 H                 -2.87368700   -2.12155400   -4.30426600
 C                  2.18113200    2.90668000    0.16038900
 O                  2.93155500    2.81371500   -0.78073600
 O                 -2.15209900    3.97611900   -1.36642500
 O                  2.51325700    2.84744500    1.44177400
 O                 -2.72299000    2.70814200    0.41347100
 C                 -4.10195300    3.06842600    0.23292300
 H                 -4.63766200    2.56861900    1.03727700
 H                 -4.22303600    4.15098800    0.30701200
 H                 -4.45778500    2.71897400   -0.73852000
 C                  3.92015900    2.76648200    1.70541600
 H                  4.42529400    3.66022800    1.33265200
 H                  4.00929500    2.70724200    2.78885900
 H                  4.34367200    1.87574900    1.23572900

85
2_P_COOMe_Me_E
# Electronic energy = -1929.713395 a.u,
# Free energy = -1929.074963 a.u.
 Au                 0.06615600    0.59952400   -0.16678300
 C                  1.55997200    3.26793300   -0.52094800
 C                  0.41000000    2.62057300   -0.34486100
 C                 -0.41719200   -1.36250500    0.10889500
 N                  0.42143000   -2.36257500    0.39186400
 N                 -1.66399700   -1.83977300    0.09864400
 C                 -0.27530600   -3.61636500    0.71577000
 C                  1.82591700   -2.19185000    0.59230300
 C                 -1.72811600   -3.28753500    0.33961800
 C                 -2.81623600   -1.05486200   -0.21237600
 H                  0.13816600   -4.44659400    0.13914000
 C                  2.68956100   -2.46455300   -0.48055900
 C                  2.28796000   -1.74813000    1.84011300
 H                 -2.43578000   -3.50884700    1.14173900
 C                 -3.50877600   -0.43092600    0.83698400
 C                 -3.19888300   -0.91319100   -1.55540100
 C                  4.05629700   -2.27103900   -0.27869700
 C                  2.14355700   -2.88905000   -1.83504900
 C                  3.66461100   -1.57044900    1.99570800
 C                  1.34496200   -1.44643000    2.99428000
 C                 -4.62436500    0.34275900    0.51130600
 C                 -3.04752600   -0.53982100    2.28099900
 C                 -4.32015300   -0.12910400   -1.83295700
 C                 -2.40312000   -1.53933700   -2.68956000
 H                  4.75269400   -2.45749300   -1.09008500
 C                  4.53938900   -1.82795400    0.94813200
 H                  4.05323100   -1.21962800    2.94757700
 H                 -5.17571700    0.84459200    1.30152100
 C                 -5.02898500    0.49048100   -0.81041400
 H                 -4.63427300    0.00826400   -2.86367200
 H                  5.60616000   -1.67801400    1.08566500
 H                 -5.89609400    1.10020800   -1.04606800
 C                 -0.83717700    3.41973500   -0.24058500
 H                 -2.05423700   -3.80192500   -0.57032700
 H                 -0.15745600   -3.83533500    1.78247100
 H                  1.15443800   -3.32851100   -1.67132600
 H                 -2.18359100   -1.21036900    2.30797400
 H                  0.32216000   -1.64428800    2.66083100
 F                  1.59063900    4.63836600   -0.57068000
 H                 -1.60699400   -2.14808700   -2.25153400
 C                 -4.13264200   -1.14253200    3.18075400
 H                 -4.45487300   -2.12289200    2.81494200
 H                 -3.75350700   -1.26709600    4.20055300
 H                 -5.01510400   -0.49523400    3.23109500
 C                 -2.58325500    0.82480900    2.80797200
 H                 -1.80628900    1.25463600    2.16730700
 H                 -3.41749900    1.53429200    2.85011000
 H                 -2.17770600    0.72445800    3.82042500
 C                  1.41024200    0.03248700    3.39477600
 H                  2.40420600    0.29978800    3.76981000
 H                  1.18450600    0.67992400    2.54077300
 H                  0.68385700    0.24409800    4.18659800
 C                  1.62425800   -2.35923700    4.19460700
 H                  0.89640300   -2.17291700    4.99137600
 H                  1.56082400   -3.41597900    3.91491700
 H                  2.62336300   -2.17984400    4.60673200
 C                  1.95447700   -1.66265400   -2.73966800
 H                  1.28586400   -0.92844600   -2.27837400
 H                  2.91449400   -1.16886800   -2.92645800
 H                  1.52892600   -1.95948300   -3.70451000
 C                  3.00624100   -3.94961200   -2.52563000
 H                  3.18920500   -4.80764500   -1.87078600
 H                  2.49953000   -4.31088100   -3.42637800
 H                  3.97546100   -3.54715700   -2.83828300
 C                 -1.72823200   -0.45529900   -3.54042700
 H                 -1.11039800   -0.91175300   -4.32098400
 H                 -2.47227000    0.18361000   -4.02869200
 H                 -1.08629800    0.18428300   -2.92490200
 C                 -3.27029700   -2.46416900   -3.55150600
 H                 -3.74441500   -3.24390100   -2.94652200
 H                 -4.06192800   -1.90790300   -4.06504200
 H                 -2.65780400   -2.95195100   -4.31705000
 C                  2.90717400    2.65667600   -0.67216700
 O                  3.12139200    1.46277900   -0.68673700
 O                 -1.53555200    3.74261900   -1.17968100
 O                  3.86428200    3.57962900   -0.78647200
 O                 -1.15342900    3.67613200    1.03756300
 C                 -2.43476100    4.27407300    1.25098300
 H                 -2.54408500    4.35990300    2.33178500
 H                 -2.48512200    5.26332400    0.78948900
 H                 -3.22552000    3.64109400    0.84002800
 C                  5.19386200    3.06949100   -0.92761000
 H                  5.27895700    2.46285400   -1.83235500
 H                  5.83798300    3.94511000   -0.99791500
 H                  5.46809800    2.46562100   -0.05928400

28
ArCCAr_NO2_AuH
# Electronic energy = -948.1569175 a.u,
# Free energy = -948.004476 a.u.
 C                 -0.60527900    0.00002900    0.00003200
 C                  0.60527600    0.00002200    0.00001000
 C                 -2.03381000    0.00001800    0.00001300
 C                 -2.73839000   -1.21381100   -0.02428100
 C                 -2.73840900    1.21383400    0.02430700
 C                 -4.12422500   -1.21731600   -0.02488600
 H                 -2.19238100   -2.15013700   -0.04261200
 C                 -4.12424700    1.21731900    0.02489000
 H                 -2.19241800    2.15017100    0.04265300
 C                 -4.79406100   -0.00000300   -0.00000300
 H                 -4.68530400   -2.14290900   -0.04360100
 H                 -4.68533200    2.14290800    0.04360100
 C                  2.03380900    0.00001300    0.00000800
 C                  2.73839200   -1.21381200    0.02432200
 C                  2.73840500    1.21383100   -0.02430500
 C                  4.12422800   -1.21731500    0.02490400
 H                  2.19238700   -2.15014100    0.04268900
 C                  4.12424100    1.21731800   -0.02490400
 H                  2.19241000    2.15016600   -0.04265300
 C                  4.79406100   -0.00000200   -0.00000300
 H                  4.68530200   -2.14291000    0.04362600
 H                  4.68532800    2.14290700   -0.04362700
 N                  6.26034800   -0.00001300   -0.00001200
 N                 -6.26034800   -0.00001600   -0.00001300
 O                 -6.82976100   -1.08059800   -0.03372500
 O                 -6.82977500    1.08055800    0.03368900
 O                  6.82976200   -1.08059600    0.03364700
 O                  6.82978200    1.08055900   -0.03367700

26
ArCCAr_CN_AuH
# Electronic energy = -723.6987043 a.u,
# Free energy = -723.551907 a.u.
 C                  0.60537800   -0.00017700    0.00002000
 C                 -0.60538200   -0.00009400   -0.00011400
 C                  2.03406200   -0.00021700    0.00004400
 C                  2.73972800    1.21282900   -0.00040300
 C                  2.73988500   -1.21306300    0.00053400
 C                  4.12512400    1.21506900   -0.00040500
 H                  2.19345700    2.14939800   -0.00071300
 C                  4.12534200   -1.21501800    0.00053300
 H                  2.19387500   -2.14978600    0.00092900
 H                  4.67226900    2.15115900   -0.00072500
 H                  4.67260300   -2.15104100    0.00089900
 C                 -2.03406000   -0.00002200   -0.00013000
 C                 -2.73977900    1.21293200    0.00034500
 C                 -2.73983700   -1.21296700   -0.00058100
 C                 -4.12521500    1.21505600    0.00041000
 H                 -2.19363100    2.14957100    0.00061200
 C                 -4.12525400   -1.21503500   -0.00053100
 H                 -2.19369500   -2.14960900   -0.00102300
 C                 -4.82055800    0.00003000   -0.00000500
 H                 -4.67242600    2.15110900    0.00080500
 H                 -4.67248700   -2.15107500   -0.00085500
 C                 -6.25649000    0.00008500    0.00010300
 C                  4.82056400    0.00005200    0.00004300
 C                  6.25649300    0.00015800   -0.00001200
 N                 -7.41557200    0.00012900    0.00020700
 N                  7.41557400    0.00023700   -0.00007000

40
ArCCAr_NMe2_AuH
# Electronic energy = -807.1634366 a.u,
# Free energy = -806.872843 a.u.
 C                 -0.60657200   -0.00009100   -0.04916400
 C                  0.60656600    0.00075900   -0.04904800
 C                 -2.03514800   -0.00098900   -0.04800100
 C                 -2.76243100    1.19737500   -0.08261400
 C                 -2.76090200   -1.20008900   -0.00482300
 C                 -4.14720600    1.20270200   -0.07798200
 H                 -2.22756100    2.14175600   -0.10904800
 C                 -4.14559000   -1.20679800    0.00048100
 H                 -2.22482300   -2.14353300    0.02932600
 H                 -4.65942800    2.15676600   -0.09769300
 H                 -4.65681100   -2.16080500    0.04049300
 C                  2.03514200    0.00148300   -0.04780900
 C                  2.76112300    1.20044400   -0.00469500
 C                  2.76219900   -1.19703000   -0.08227500
 C                  4.14581200    1.20688300    0.00063800
 H                  2.22522600    2.14399600    0.02939800
 C                  4.14696700   -1.20263100   -0.07761200
 H                  2.22713800   -2.14130700   -0.10858600
 C                  4.88089800    0.00266800   -0.04540700
 H                  4.65724300    2.16078100    0.04061900
 H                  4.65901200   -2.15679500   -0.09706000
 C                 -4.88090400   -0.00273200   -0.04561900
 N                  6.26047700    0.00485300   -0.06296700
 N                 -6.26050100   -0.00521700   -0.06314400
 C                  6.97279300    1.24130700    0.18219300
 H                  8.04591000    1.04925300    0.15175200
 H                  6.75191600    1.98793700   -0.58942700
 H                  6.73267700    1.67954300    1.16208000
 C                  6.97663900   -1.24722800    0.05853200
 H                  6.72322600   -1.92885600   -0.76129600
 H                  8.04854200   -1.05435800    0.00009000
 H                  6.77259500   -1.76282300    1.00881400
 C                 -6.97690100    1.24667000    0.05909400
 H                 -6.72454000    1.92843600   -0.76094700
 H                 -8.04880200    1.05348200    0.00172300
 H                 -6.77206700    1.76225200    1.00920700
 C                 -6.97247900   -1.24182700    0.18223200
 H                 -8.04564900   -1.05010200    0.15156800
 H                 -6.75128400   -1.98854200   -0.58920300
 H                 -6.73237900   -1.67979900    1.16224900

32
ArCCAr_OMe_AuH
# Electronic energy = -768.2706131 a.u,
# Free energy = -768.056757 a.u.
 C                  0.60606800    0.14764600    0.00006700
 C                 -0.60605300    0.14754600    0.00010700
 C                  2.03564700    0.15051100    0.00005400
 C                  2.75186300    1.36088000   -0.00068400
 C                  2.75589000   -1.04880400    0.00072400
 C                  4.13396300    1.36401800   -0.00076200
 H                  2.20915300    2.30052900   -0.00119000
 C                  4.14713100   -1.05465200    0.00064800
 H                  2.21834300   -1.99153900    0.00130100
 H                  4.69137300    2.29461300   -0.00132200
 H                  4.67046200   -2.00336800    0.00120700
 C                 -2.03563200    0.15038000    0.00009700
 C                 -2.75180600    1.36077500    0.00072400
 C                 -2.75593800   -1.04890600   -0.00056400
 C                 -4.13391100    1.36397900    0.00071700
 H                 -2.20904600    2.30039500    0.00118400
 C                 -4.14716300   -1.05469200   -0.00057700
 H                 -2.21842400   -1.99166000   -0.00111200
 C                 -4.84401300    0.15626700    0.00008600
 H                 -4.69129100    2.29459400    0.00119600
 H                 -4.67054700   -2.00337500   -0.00108500
 C                  4.84402700    0.15626600   -0.00011600
 O                 -6.19218500    0.26655600    0.00018400
 O                  6.19219700    0.26648600   -0.00028900
 C                 -6.95841900   -0.92108200   -0.00040100
 H                 -6.76736400   -1.52647000    0.89429100
 H                 -8.00292600   -0.60700000   -0.00007200
 H                 -6.76759100   -1.52541400   -0.89585700
 C                  6.95836500   -0.92119400    0.00014300
 H                  6.76719800   -1.52646900   -0.89460600
 H                  8.00289400   -0.60717900   -0.00021200
 H                  6.76755300   -1.52560100    0.89554800

95
TS1_P_Z_ArCCAr_NO2
# Electronic energy = -2244.390243 a.u,
# Free energy = -2243.696662 a.u.
# Imaginary frequency = -448.83
 Au                 0.11510800    0.11651800    0.08795700
 H                  0.85837500    1.62541600    0.15875300
 C                  1.47685500    3.00321100    0.08732100
 C                  0.55932300    3.86185400   -0.01295500
 C                 -0.63976900   -1.78510900   -0.08078800
 N                 -1.88740200   -2.25265800    0.13242200
 N                  0.07198700   -2.86768700   -0.46840000
 C                 -1.95999300   -3.61200200   -0.11947700
 C                 -2.98180000   -1.44148500    0.58950200
 C                 -0.71995500   -4.00113300   -0.50015800
 C                  1.47212800   -2.80419400   -0.78504300
 H                 -2.87885700   -4.16342800   -0.00376000
 C                 -3.16765100   -1.29826100    1.97065700
 C                 -3.79788200   -0.81905100   -0.36403500
 H                 -0.32874300   -4.96357300   -0.78729000
 C                  1.84431300   -2.50165500   -2.10165000
 C                  2.39702000   -2.97757500    0.25342200
 C                 -4.24899600   -0.52343200    2.39273800
 C                 -2.21275700   -1.90662000    2.98538700
 C                 -4.86686800   -0.05810900    0.10957700
 C                 -3.51865200   -0.90630500   -1.85519100
 C                  3.20883900   -2.38691000   -2.37061300
 C                  0.82192900   -2.26206700   -3.20087800
 C                  3.74972100   -2.85264300   -0.06787700
 C                  1.96967900   -3.24154100    1.68869800
 H                 -4.42529200   -0.38510700    3.45531300
 C                 -5.09677000    0.08075700    1.47291800
 H                 -1.50524800   -2.54661900    2.45008500
 H                 -5.52109800    0.44375500   -0.59714600
 H                 -2.69196000   -1.60640200   -2.00877700
 H                  3.53556300   -2.14594000   -3.37776900
 C                  4.15236700   -2.56196100   -1.36584100
 H                 -0.17470600   -2.43450700   -2.78454900
 H                  4.49703400   -2.97316900    0.71065800
 H                  0.88323400   -3.36889300    1.70475700
 H                 -5.92879600    0.68640300    1.81537700
 H                  5.20936300   -2.46396900   -1.59392600
 C                 -1.39744300   -0.80522500    3.67607800
 H                 -0.85480600   -0.19874100    2.94305700
 H                 -2.04670700   -0.13652800    4.25189200
 H                 -0.66853000   -1.24255000    4.36617500
 C                 -2.94057300   -2.78814700    4.00629200
 H                 -3.51557300   -3.57761600    3.51216600
 H                 -2.21826300   -3.26300100    4.67810400
 H                 -3.63155500   -2.20600700    4.62483700
 C                  2.30081300   -2.03965200    2.58320600
 H                  3.37987200   -1.85370900    2.61510100
 H                  1.81342400   -1.12931100    2.21854100
 H                  1.96146900   -2.22200200    3.60806400
 C                  2.58878900   -4.53281800    2.23624800
 H                  2.21133000   -4.73521000    3.24367900
 H                  2.34454200   -5.39136200    1.60275500
 H                  3.67965000   -4.46236300    2.30094100
 C                  1.00784700   -3.24267400   -4.36471500
 H                  0.95629500   -4.28116700   -4.02250800
 H                  0.22538500   -3.09252400   -5.11544800
 H                  1.97395700   -3.09988300   -4.86024000
 C                  0.86847900   -0.80628600   -3.68194200
 H                  0.70403400   -0.11059200   -2.85215500
 H                  1.83657800   -0.56750800   -4.13511400
 H                  0.09249900   -0.62928600   -4.43378300
 C                 -4.72567200   -1.44269000   -2.63255900
 H                 -4.47480000   -1.55102600   -3.69269300
 H                 -5.04072500   -2.42107500   -2.25575200
 H                 -5.58171100   -0.76345200   -2.56446000
 C                 -3.07045900    0.45981200   -2.39226100
 H                 -3.87148400    1.20123600   -2.30259200
 H                 -2.19956900    0.83437300   -1.84388300
 H                 -2.80022900    0.38284300   -3.45081300
 C                  2.90878800    2.78092200    0.19733200
 C                  3.48789500    1.51203100    0.07186600
 C                  3.74137500    3.89104900    0.42406000
 C                  4.85920400    1.34461000    0.17768300
 H                  2.85317600    0.65221700   -0.11425600
 C                  5.11288100    3.73483900    0.53204900
 H                  3.29503000    4.87470100    0.51690100
 C                  5.65500200    2.45926500    0.40893700
 H                  5.31082100    0.36566000    0.07963200
 H                  5.76141500    4.58291000    0.71199000
 C                 -0.85994200    3.79229500   -0.08436100
 C                 -1.58062000    3.24550600    0.99844800
 C                 -1.55631800    4.14053000   -1.25954800
 C                 -2.95372500    3.07234600    0.91940400
 H                 -1.04941100    2.96218300    1.90012600
 C                 -2.91937200    3.93665800   -1.35681100
 H                 -1.00780700    4.55553100   -2.09780300
 C                 -3.60502300    3.41719200   -0.25914500
 H                 -3.51435700    2.64682500    1.74263000
 H                 -3.46082000    4.17763800   -2.26333800
 N                 -5.03623500    3.20520100   -0.36103200
 N                  7.10124300    2.28650800    0.52419900
 O                  7.55370500    1.15452000    0.41598100
 O                  7.78425100    3.28154400    0.72304300
 O                 -5.67887000    3.07960300    0.67407800
 O                 -5.53542400    3.15662700   -1.48163200

93
TS1_P_Z_ArCCAr_CN
# Electronic energy = -2019.929804 a.u,
# Free energy = -2019.241751 a.u.
# Imaginary frequency = -370.86
 Au                 0.14937700    0.27027300   -0.07746400
 H                  0.85266200    1.79642300   -0.24667100
 C                  1.45072800    3.16088900   -0.10717400
 C                  0.53040000    4.02521000   -0.13569900
 C                 -0.52962100   -1.66121100    0.09068400
 N                 -1.75407400   -2.14602000    0.38806400
 N                  0.23330900   -2.75856800   -0.11836500
 C                 -1.76130700   -3.53099200    0.35813200
 C                 -2.90544400   -1.33322400    0.67167400
 C                 -0.50329200   -3.91817000    0.04187400
 C                  1.61270000   -2.68354600   -0.51432900
 H                 -2.65287300   -4.09905100    0.56888600
 C                 -3.23161000   -1.08789900    2.01369200
 C                 -3.64765900   -0.82758400   -0.40295300
 H                 -0.06692800   -4.89530800   -0.08735100
 C                  1.90338300   -2.64088700   -1.88530200
 C                  2.59296600   -2.58566700    0.48138900
 C                 -4.37538600   -0.32902500    2.26481700
 C                 -2.33967300   -1.56160100    3.15136500
 C                 -4.78805900   -0.08313500   -0.09752200
 C                 -3.23963000   -1.02949800   -1.85318600
 C                  3.24302600   -2.50808700   -2.25140300
 C                  0.81420300   -2.68223700   -2.94604000
 C                  3.91890600   -2.45929100    0.06234200
 C                  2.25303200   -2.56784500    1.96286800
 H                 -4.66028700   -0.11195500    3.28917800
 C                 -5.15313900    0.15821300    1.21989900
 H                 -1.72794300   -2.39052400    2.78215200
 H                 -5.39148500    0.32903000   -0.89971200
 H                 -2.32315800   -1.62642200   -1.87504700
 H                  3.50694100   -2.46018700   -3.30341200
 C                  4.24142800   -2.42128700   -1.28857000
 H                 -0.13813700   -2.89412400   -2.45113900
 H                  4.70714300   -2.37955700    0.80511600
 H                  1.17308200   -2.70758900    2.06674500
 H                 -6.03928000    0.74936900    1.42924900
 H                  5.27814700   -2.31680400   -1.59373700
 C                 -1.38278000   -0.43488000    3.56869200
 H                 -0.77284700   -0.09816800    2.72403100
 H                 -1.94238400    0.42906200    3.94438100
 H                 -0.70997400   -0.77499300    4.36297600
 C                 -3.12944900   -2.08659900    4.35428400
 H                 -3.84684900   -2.85821000    4.05829700
 H                 -2.44382200   -2.52282000    5.08749300
 H                 -3.68078400   -1.28905900    4.86281500
 C                  2.60027000   -1.20858300    2.58425700
 H                  3.67519600   -1.00617200    2.52587100
 H                  2.07775300   -0.39392900    2.07193800
 H                  2.31234200   -1.18773700    3.64028200
 C                  2.93945200   -3.71591100    2.71219100
 H                  2.62946200   -3.72150600    3.76207400
 H                  2.68215200   -4.68643500    2.27625300
 H                  4.02981400   -3.61592400    2.69027600
 C                  1.05298300   -3.80095500   -3.96657300
 H                  1.14833600   -4.77483500   -3.47616600
 H                  0.21568300   -3.85459300   -4.66967000
 H                  1.96259600   -3.62834100   -4.55130300
 C                  0.67592300   -1.31831600   -3.63528500
 H                  0.46986100   -0.52512900   -2.90862800
 H                  1.59308100   -1.05164500   -4.17151900
 H                 -0.14377100   -1.33994600   -4.36104300
 C                 -4.30936500   -1.79908500   -2.63632500
 H                 -3.97519000   -1.97343100   -3.66430500
 H                 -4.51695400   -2.77082900   -2.17676100
 H                 -5.25025200   -1.24076400   -2.68275500
 C                 -2.92092000    0.31822300   -2.51456700
 H                 -3.80972200    0.95625300   -2.56560800
 H                 -2.14877800    0.86005100   -1.95832300
 H                 -2.56057500    0.16378300   -3.53689800
 C                  2.88047600    2.94498300    0.05047800
 C                  3.48039300    1.69086200   -0.11433500
 C                  3.69042400    4.04567100    0.37910800
 C                  4.84589600    1.52932400    0.05582300
 H                  2.86616300    0.83578600   -0.37760300
 C                  5.05576000    3.89288500    0.54961100
 H                  3.22917200    5.01926600    0.50218900
 H                  5.29588200    0.55090400   -0.07373300
 H                  5.67253400    4.74674200    0.80848300
 C                 -0.88888100    3.93814100   -0.22589200
 C                 -1.59566100    3.21572400    0.75794000
 C                 -1.59950200    4.45142800   -1.32864500
 C                 -2.96032800    3.00313500    0.63857000
 H                 -1.06107600    2.82841500    1.61821800
 C                 -2.95904100    4.23524800   -1.45407100
 H                 -1.06450800    5.00612800   -2.09185100
 C                 -3.64854400    3.50957100   -0.46911700
 H                 -3.49065300    2.42925800    1.39079900
 H                 -3.49763900    4.62095000   -2.31331000
 C                 -5.05385200    3.26970600   -0.60643200
 C                  5.64147300    2.62980900    0.39131100
 C                  7.05470900    2.46216400    0.57194600
 N                 -6.18925700    3.05446500   -0.71758800
 N                  8.19641300    2.31997000    0.71808100

107
TS1_P_Z_ArCCAr_NMe2
# Electronic energy = -2103.377697 a.u,
# Free energy = -2102.540622 a.u.
# Imaginary frequency = -50.12
 Au                 0.01959000    0.20762500   -0.22494400
 H                  0.69685000    1.76850400   -0.70025100
 C                  1.20356800    2.84565800   -0.25150500
 C                  0.34180500    3.80483400   -0.10464000
 C                 -0.49051800   -1.73457500    0.12989100
 N                 -1.63558900   -2.29180200    0.57888500
 N                  0.33088400   -2.78182200   -0.11216000
 C                 -1.53502600   -3.67308900    0.61123400
 C                 -2.80496700   -1.56716200    0.99706900
 C                 -0.29069100   -3.98222300    0.17832400
 C                  1.66975000   -2.63308800   -0.61260500
 H                 -2.35197800   -4.29337600    0.94242100
 C                 -2.95561900   -1.29562600    2.36536700
 C                 -3.74369800   -1.18932500    0.03003800
 H                  0.20683100   -4.92930700    0.04704600
 C                  1.86461100   -2.64995300   -2.00051900
 C                  2.70523100   -2.41975500    0.30631700
 C                 -4.13142900   -0.65906600    2.76215800
 C                 -1.85646500   -1.61471600    3.36768000
 C                 -4.90284500   -0.55314300    0.47894600
 C                 -3.52215500   -1.41451400   -1.45633900
 C                  3.16707000   -2.46546500   -2.46532900
 C                  0.71116900   -2.80616100   -2.97881300
 C                  3.99041600   -2.24824300   -0.21002100
 C                  2.46545300   -2.33032200    1.80498600
 H                 -4.29094900   -0.43081000    3.81078700
 C                 -5.10198400   -0.30739600    1.83020000
 H                 -1.22611800   -2.40220700    2.94253600
 H                 -5.64205100   -0.21972500   -0.24160800
 H                 -2.59139100   -1.97489000   -1.58496800
 H                  3.35725600   -2.46036000   -3.53423900
 C                  4.22041700   -2.27280200   -1.57959700
 H                 -0.19627500   -3.01740400   -2.40558900
 H                  4.81748300   -2.07478900    0.47178100
 H                  1.40165700   -2.50388900    1.99357000
 H                 -6.01248400    0.18362400    2.15983600
 H                  5.22661400   -2.12851900   -1.96142100
 C                 -0.96871200   -0.37893100    3.57951600
 H                 -0.53218400   -0.03466400    2.63664100
 H                 -1.55084600    0.44829700    4.00034300
 H                 -0.15137900   -0.60618400    4.27196100
 C                 -2.39255600   -2.14051700    4.70269900
 H                 -3.06982300   -2.98830200    4.55943800
 H                 -1.56070700   -2.47227800    5.33188700
 H                 -2.93000000   -1.36742000    5.26147000
 C                  2.79843200   -0.92713800    2.32831800
 H                  3.85487100   -0.68185700    2.17828500
 H                  2.20942800   -0.15997400    1.81653800
 H                  2.58697000   -0.86291500    3.40068800
 C                  3.24765500   -3.41051000    2.56163100
 H                  3.01776400   -3.36627100    3.63108600
 H                  2.99552700   -4.41280800    2.20036700
 H                  4.32870200   -3.27489100    2.44985500
 C                  0.92977300   -3.98446700   -3.93475200
 H                  1.09336100   -4.91797700   -3.38692500
 H                  0.05373800   -4.11653600   -4.57783000
 H                  1.79457900   -3.82106400   -4.58635700
 C                  0.47105600   -1.49977800   -3.74704300
 H                  0.28319500   -0.66578300   -3.06238500
 H                  1.33682400   -1.23814900   -4.36482100
 H                 -0.39669600   -1.60007900   -4.40740800
 C                 -4.64827000   -2.24916200   -2.07687000
 H                 -4.43289500   -2.44974500   -3.13143500
 H                 -4.76344800   -3.20998100   -1.56465700
 H                 -5.60882800   -1.72524500   -2.03028200
 C                 -3.35710300   -0.07100900   -2.17856600
 H                 -4.26157500    0.53763400   -2.08026200
 H                 -2.52646000    0.50646500   -1.75985500
 H                 -3.16073100   -0.23386700   -3.24370000
 C                  2.64791300    2.66008300   -0.06918200
 C                  3.32109700    1.50395300   -0.46832300
 C                  3.41791600    3.66935200    0.52399800
 C                  4.68777100    1.34598700   -0.27811200
 H                  2.76683700    0.69796200   -0.94562200
 C                  4.78275400    3.52723000    0.71902800
 H                  2.92124100    4.58388500    0.83314500
 C                  5.45705100    2.34987700    0.33634100
 H                  5.14636700    0.42646900   -0.62012700
 H                  5.32320800    4.34536100    1.18030800
 C                 -1.07606000    3.61164600   -0.22692600
 C                 -1.77395300    2.80471800    0.69774100
 C                 -1.82097600    4.11832100   -1.30538600
 C                 -3.12594200    2.52300000    0.54785000
 H                 -1.24513500    2.41758500    1.56420800
 C                 -3.17132400    3.82775700   -1.46118300
 H                 -1.32247200    4.74496900   -2.03943900
 C                 -3.85433600    3.02183900   -0.53791100
 H                 -3.60647100    1.87226700    1.27074000
 H                 -3.69177100    4.24216900   -2.31785300
 N                 -5.21985500    2.66089400   -0.69576300
 N                  6.82040800    2.18328300    0.56792900
 C                 -6.07784600    2.93746100    0.44602800
 H                 -6.30142100    4.01302500    0.55362800
 H                 -7.02666200    2.40247500    0.32859500
 H                 -5.61394000    2.59637200    1.37182900
 C                 -5.85183800    3.04350900   -1.94086100
 H                 -5.26143300    2.69150000   -2.79138100
 H                 -6.83674400    2.56929000   -1.99709700
 H                 -5.99833900    4.13334200   -2.04660000
 C                  7.49776800    1.08682100   -0.08930100
 H                  7.43386000    1.13426000   -1.18831800
 H                  8.55228000    1.09469200    0.19228700
 H                  7.08567800    0.12384400    0.23258600
 C                  7.61246300    3.35124800    0.89417700
 H                  7.28542700    3.79586300    1.83998000
 H                  8.65465500    3.05353100    1.02312500
 H                  7.57050600    4.13070700    0.11726500

99
TS1_P_Z_ArCCAr_OMe
# Electronic energy = -2064.484476 a.u,
# Free energy = -2063.725439 a.u.
# Imaginary frequency = -56.57
 Au                 0.06688200    0.24641100   -0.22705500
 H                  0.75297100    1.79398200   -0.70090600
 C                  1.26764200    2.88801400   -0.31200000
 C                  0.42349300    3.86965100   -0.26132400
 C                 -0.47798300   -1.68831800    0.10518500
 N                 -1.64159000   -2.22027100    0.53351900
 N                  0.31590600   -2.75228300   -0.15126300
 C                 -1.58134900   -3.60397100    0.54015300
 C                 -2.77997800   -1.45756300    0.96589100
 C                 -0.34222500   -3.93970800    0.11084000
 C                  1.66249100   -2.62547100   -0.63731100
 H                 -2.41785200   -4.20715500    0.85369500
 C                 -2.91267200   -1.19836200    2.33831800
 C                 -3.69941000   -1.01808300    0.00670200
 H                  0.12948300   -4.89793800   -0.03451600
 C                  1.86990300   -2.62146900   -2.02346500
 C                  2.69218500   -2.44418200    0.29503800
 C                 -4.05061500   -0.50490900    2.74896800
 C                 -1.83077800   -1.58980200    3.33353900
 C                 -4.82471900   -0.33511600    0.47087600
 C                 -3.49395600   -1.22277300   -1.48479200
 C                  3.17922700   -2.44705800   -2.47258100
 C                  0.72418800   -2.74410600   -3.01563900
 C                  3.98447100   -2.28038500   -0.20617000
 C                  2.43880500   -2.38198000    1.79294300
 H                 -4.19372600   -0.28183600    3.80121400
 C                 -5.00532300   -0.09353300    1.82585600
 H                 -1.21735500   -2.37404500    2.87921300
 H                 -5.55994700    0.02200800   -0.24412100
 H                 -2.57443800   -1.79755900   -1.62934700
 H                  3.37975400   -2.42581900   -3.53937800
 C                  4.22648500   -2.28274300   -1.57406700
 H                 -0.19238900   -2.95204400   -2.45586200
 H                  4.80850600   -2.13181400    0.48516600
 H                  1.37026500   -2.54080500    1.96728100
 H                 -5.89139000    0.43316400    2.16811600
 H                  5.23774500   -2.14354900   -1.94368400
 C                 -0.91337600   -0.38866600    3.60691500
 H                 -0.46689200   -0.00859600    2.68256200
 H                 -1.47502100    0.43126700    4.06782800
 H                 -0.10359900   -0.67058200    4.28798500
 C                 -2.39491600   -2.16029300    4.63837800
 H                 -3.08593600   -2.98794300    4.45025000
 H                 -1.57856800   -2.53436000    5.26416100
 H                 -2.92596000   -1.40083700    5.22129800
 C                  2.79070000   -0.99680700    2.35036700
 H                  3.85382600   -0.76980700    2.22004400
 H                  2.22286300   -0.20813400    1.84731800
 H                  2.56604200   -0.95090900    3.42098700
 C                  3.19448600   -3.49157300    2.53384800
 H                  2.95526200   -3.46567600    3.60188300
 H                  2.92783600   -4.48121700    2.14905000
 H                  4.27869200   -3.37307900    2.43440800
 C                  0.93598600   -3.90941800   -3.98897800
 H                  1.07856700   -4.85444500   -3.45523800
 H                  0.06586100   -4.01677700   -4.64452600
 H                  1.81108200   -3.74865800   -4.62729000
 C                  0.51075800   -1.42184500   -3.76443300
 H                  0.32882700   -0.59615000   -3.06814300
 H                  1.38597400   -1.16303000   -4.36987500
 H                 -0.35213300   -1.49814300   -4.43426900
 C                 -4.64000800   -2.02735100   -2.10877600
 H                 -4.43967400   -2.20986800   -3.16945100
 H                 -4.76432700   -2.99636000   -1.61439800
 H                 -5.59168500   -1.48964200   -2.04086100
 C                 -3.30719200    0.12831100   -2.18875100
 H                 -4.20444300    0.75050500   -2.10651200
 H                 -2.47474600    0.69186200   -1.75480800
 H                 -3.09766600   -0.02560000   -3.25254300
 C                  2.70497300    2.69558600   -0.07792200
 C                  3.36906300    1.50245500   -0.39234600
 C                  3.46403400    3.73185200    0.47538300
 C                  4.72590800    1.34796700   -0.15778400
 H                  2.81257600    0.67543900   -0.82853200
 C                  4.82815200    3.59229800    0.71411200
 H                  2.96463100    4.66362000    0.72118200
 C                  5.46875100    2.39138000    0.40014100
 H                  5.22835300    0.41872600   -0.40535400
 H                  5.37354200    4.42276200    1.14775900
 C                 -0.99472100    3.73217700   -0.44099300
 C                 -1.79793400    3.12244800    0.54050100
 C                 -1.63451300    4.13675900   -1.63258900
 C                 -3.17471100    2.95842700    0.36805000
 H                 -1.34090800    2.80753800    1.47416400
 C                 -2.99243400    3.94820900   -1.82107900
 H                 -1.04236100    4.60450700   -2.41350300
 C                 -3.77630800    3.37085900   -0.81601200
 H                 -3.75346200    2.48928700    1.15623500
 H                 -3.47529600    4.25628600   -2.74344300
 C                 -5.98955000    3.16396600    0.00588100
 H                 -5.82145000    3.99038500    0.70889200
 H                 -7.00067700    3.23897100   -0.40040100
 H                 -5.90116300    2.21775500    0.55196200
 C                  7.57746000    3.17612900    1.15071500
 H                  7.23506300    3.45697100    2.15519900
 H                  8.59300400    2.78256300    1.22078300
 H                  7.58548000    4.06893700    0.51225200
 O                  6.79138300    2.14400200    0.59827400
 O                 -5.11063300    3.23615600   -1.09350400

28
ArCCAr_NO2_AuF
# Electronic energy = -948.160291 a.u,
# Free energy = -948.008495 a.u.
 C                 -0.60543000   -0.00007300    0.00005500
 C                  0.60542300   -0.00013200    0.00016600
 C                  2.03445800   -0.00007900    0.00012700
 C                  2.73778700   -1.21462300    0.03701200
 C                  2.73770200    1.21450800   -0.03684900
 C                  4.12374500   -1.21798300    0.03757900
 H                  2.19280600   -2.15134400    0.06509700
 C                  4.12366400    1.21795900   -0.03754500
 H                  2.19266300    2.15119600   -0.06489100
 C                  4.79283100    0.00001200   -0.00001000
 H                  4.68062200   -2.14587900    0.06585300
 H                  4.68046900    2.14589600   -0.06587400
 C                 -2.03446700   -0.00003000    0.00002000
 C                 -2.73777600   -1.21458200   -0.03683000
 C                 -2.73773600    1.21454900    0.03686100
 C                 -4.12373400   -1.21795800   -0.03748900
 H                 -2.19279100   -2.15130100   -0.06482400
 C                 -4.12369300    1.21797900    0.03747800
 H                 -2.19271400    2.15124700    0.06487900
 C                 -4.79286800    0.00002000   -0.00001200
 H                 -4.68057300   -2.14587600   -0.06576100
 H                 -4.68050700    2.14591200    0.06574800
 N                 -6.25686500    0.00004000   -0.00005100
 N                  6.25690700    0.00006200   -0.00007700
 O                 -6.83073000    1.07895700    0.04299300
 O                 -6.83073700   -1.07887000   -0.04312300
 O                  6.83071200    1.07900800   -0.04296100
 O                  6.83079400   -1.07884100    0.04275200

26
ArCCAr_CN_AuF
# Electronic energy = -723.706356 a.u,
# Free energy = -723.560369 a.u.
 C                  0.60553500   -0.00009500   -0.00006800
 C                 -0.60553800   -0.00008700   -0.00004100
 C                 -2.03490900   -0.00001600   -0.00001200
 C                 -2.73893900    1.21434600   -0.00012000
 C                 -2.73902400   -1.21437700    0.00013100
 C                 -4.12465300    1.21676400   -0.00011100
 H                 -2.19340400    2.15140600   -0.00021600
 C                 -4.12471000   -1.21672100    0.00013900
 H                 -2.19351600   -2.15145200    0.00024400
 C                 -4.81773500    0.00006100    0.00001800
 H                 -4.67154300    2.15300600   -0.00019900
 H                 -4.67170400   -2.15290200    0.00025700
 C                  2.03490900   -0.00004000   -0.00002600
 C                  2.73894800    1.21432400    0.00011200
 C                  2.73901700   -1.21439700   -0.00013900
 C                  4.12465700    1.21673700    0.00013400
 H                  2.19342000    2.15138800    0.00021300
 C                  4.12470800   -1.21674700   -0.00011500
 H                  2.19350600   -2.15147100   -0.00025100
 C                  4.81773500    0.00002100    0.00002000
 H                  4.67156300    2.15296900    0.00023900
 H                  4.67168600   -2.15293800   -0.00021100
 C                  6.25326200    0.00003700    0.00002200
 C                 -6.25326200    0.00000500    0.00001900
 N                  7.41275000    0.00010300    0.00002200
 N                 -7.41275000    0.00005600   -0.00000200

40
ArCCAr_NMe2_AuF
# Electronic energy = -807.170296 a.u,
# Free energy = -806.879719 a.u.
 C                 -0.60707400    0.00033700   -0.05000200
 C                  0.60707700   -0.00034200   -0.04989200
 C                  2.03639100   -0.00115900   -0.04867000
 C                  2.76359200    1.19868200   -0.08189500
 C                  2.76235900   -1.20154100   -0.00640700
 C                  4.14848700    1.20431400   -0.07717000
 H                  2.22998600    2.14415100   -0.10700000
 C                  4.14717600   -1.20815500   -0.00097200
 H                  2.22779200   -2.14620100    0.02723400
 C                  4.88380300   -0.00251700   -0.04658000
 H                  4.66076200    2.15842100   -0.09549400
 H                  4.65885700   -2.16198300    0.03869900
 C                 -2.03638900    0.00114500   -0.04908200
 C                 -2.76235600    1.20151800   -0.00669500
 C                 -2.76360700   -1.19866100   -0.08257900
 C                 -4.14718200    1.20813700   -0.00154600
 H                 -2.22780600    2.14617200    0.02735800
 C                 -4.14851100   -1.20424100   -0.07817300
 H                 -2.23003100   -2.14414900   -0.10758000
 C                 -4.88384000    0.00256400   -0.04775800
 H                 -4.65879800    2.16198200    0.03842500
 H                 -4.66077000   -2.15834800   -0.09666100
 N                 -6.26011400    0.00500900   -0.06836800
 N                  6.25995400   -0.00495700   -0.06640000
 C                 -6.97829200   -1.24778400    0.06620700
 H                 -8.04919900   -1.05311700    0.00215200
 H                 -6.72098700   -1.93919000   -0.74353500
 H                 -6.77567000   -1.74984300    1.02348000
 C                 -6.97391100    1.24272000    0.18230800
 H                 -6.74483200    1.99473400   -0.58092900
 H                 -8.04626700    1.05003200    0.14244700
 H                 -6.73850700    1.67100600    1.16726600
 C                  6.97392200   -1.24300200    0.18191500
 H                  6.74662600   -1.99311000   -0.58380100
 H                  8.04625100   -1.04969700    0.14475500
 H                  6.73689400   -1.67409000    1.16522500
 C                  6.97842000    1.24797900    0.06470400
 H                  8.04928700    1.05296400    0.00113600
 H                  6.72116500    1.93741200   -0.74677700
 H                  6.77599100    1.75253000    1.02068200

32
ArCCAr_OMe_AuF
# Electronic energy = -768.275547 a.u,
# Free energy = -768.062568 a.u.
 C                 -0.60645300    0.13597700    0.00034600
 C                  0.60642300    0.13588000    0.00049900
 C                  2.03684800    0.14293700    0.00064000
 C                  2.76167200   -1.05474100    0.00105200
 C                  2.74714700    1.35743000    0.00025200
 C                  4.15309600   -1.05490200    0.00077000
 H                  2.22943300   -2.00070300    0.00147100
 C                  4.12975500    1.36576700    0.00004100
 H                  2.20175400    2.29576700    0.00017000
 C                  4.84501900    0.15991600    0.00017200
 H                  4.68149700   -2.00084200    0.00116600
 H                  4.68160300    2.30000600   -0.00023600
 C                 -2.03687200    0.14308300    0.00006500
 C                 -2.76163500   -1.05466900   -0.00015000
 C                 -2.74724500    1.35749000    0.00000000
 C                 -4.15303500   -1.05492700   -0.00035100
 H                 -2.22925300   -2.00055100   -0.00012400
 C                 -4.12988100    1.36576000   -0.00020200
 H                 -2.20202900    2.29592800    0.00009900
 C                 -4.84502800    0.15988600   -0.00033900
 H                 -4.68134100   -2.00091500   -0.00059900
 H                 -4.68171900    2.30000400   -0.00022600
 O                 -6.19148600    0.27472000   -0.00046600
 O                  6.19148200    0.27479100   -0.00024700
 C                 -6.96532900   -0.91341800    0.00008500
 H                 -8.00770400   -0.59320100    0.00038600
 H                 -6.77463800   -1.51693300   -0.89491300
 H                 -6.77394300   -1.51674600    0.89505000
 C                  6.96546000   -0.91333600   -0.00144000
 H                  8.00781300   -0.59307400   -0.00257600
 H                  6.77563000   -1.51697700    0.89366200
 H                  6.77327700   -1.51664700   -0.89626200

97
2_2_ArCCAr_NO2
# Electronic energy = -2344.915760 a.u,
# Free energy = -2344.205257 a.u.
 Au                 0.07538100    0.07280400   -0.09435900
 C                 -0.31489300    2.23924700   -0.43640500
 C                  0.91262500    2.10552600   -0.38395300
 C                 -0.21160100   -1.90252100    0.26023100
 N                 -1.38997100   -2.46848000    0.51460400
 N                  0.74896200   -2.82350400    0.30600300
 C                 -1.24371100   -3.87959100    0.90876800
 C                 -2.61889000   -1.74300200    0.62419400
 C                  0.19956200   -4.17812700    0.48414000
 C                  2.11014900   -2.57471000   -0.05841300
 H                 -1.38921900   -3.96897200    1.99070000
 C                 -2.90578600   -1.05474300    1.81241400
 C                 -3.47692000   -1.72688200   -0.48848800
 H                  0.25388600   -4.71825500   -0.46746300
 C                  2.45666400   -2.53281400   -1.41799600
 C                  3.04372800   -2.36051100    0.96880900
 C                 -4.09841300   -0.32868200    1.86669100
 C                 -1.96692500   -1.06554200    3.00865900
 C                 -4.65482300   -0.98657500   -0.38669700
 C                 -3.09626000   -2.43370300   -1.78066100
 C                  3.79349100   -2.27965800   -1.73682500
 C                  1.43623800   -2.73136900   -2.52821700
 C                  4.36492600   -2.10480000    0.60044600
 C                  2.61337300   -2.33378000    2.42689500
 H                 -4.34849700    0.22108200    2.76955300
 C                 -4.96318200   -0.29563100    0.78094300
 H                 -5.33670700   -0.93580900   -1.22951200
 H                  4.09579500   -2.24172900   -2.77931400
 C                  4.73817900   -2.07316600   -0.73945800
 H                  5.11191000   -1.92203100    1.36599900
 H                 -5.88439100    0.27620600    0.84226700
 H                  5.77252000   -1.87843000   -1.00675200
 C                  2.33603900    2.34978200   -0.34206200
 C                  2.76701800    3.66220400   -0.10148300
 C                  3.25405700    1.30685400   -0.52221000
 C                  4.12982300    3.92305800   -0.04325100
 H                  2.02614100    4.45960000    0.04006300
 C                  4.61268600    1.56946000   -0.46305600
 H                  2.90805700    0.29442600   -0.70617900
 C                  5.02472500    2.87503900   -0.22323200
 H                  4.49349900    4.92608100    0.14223500
 H                  5.33851600    0.77784500   -0.59653200
 H                  0.76351200   -4.72668600    1.24001200
 H                 -1.97917600   -4.50259000    0.39762700
 H                 -1.09516900   -1.67739300    2.75693200
 H                  0.45174900   -2.87350000   -2.07259600
 H                 -2.38782300   -3.22976800   -1.53045900
 F                  0.55813600    5.66142500    0.26717700
 H                  1.67711400   -2.89469700    2.50888600
 C                  1.74810700   -3.98705100   -3.35150000
 H                  1.79506800   -4.87723200   -2.71604400
 H                  0.97233500   -4.14687800   -4.10748500
 H                  2.70782700   -3.89192300   -3.87088300
 C                  1.34517600   -1.49023000   -3.42507300
 H                  1.09417900   -0.59706900   -2.84190800
 H                  2.29171300   -1.30024900   -3.94186000
 H                  0.56961500   -1.62707800   -4.18539300
 C                 -2.37344500   -1.46231500   -2.72531400
 H                 -3.03586500   -0.63719200   -3.00985100
 H                 -1.48318700   -1.03486300   -2.25075900
 H                 -2.06001400   -1.97804400   -3.63927900
 C                 -4.28926200   -3.08855100   -2.48238900
 H                 -3.93827400   -3.68714400   -3.32894600
 H                 -4.84069200   -3.74748800   -1.80444100
 H                 -4.98862400   -2.34480500   -2.87806500
 C                 -1.45689400    0.34583700    3.32657300
 H                 -0.94757300    0.78493000    2.46134900
 H                 -2.27852600    1.01228500    3.60954300
 H                 -0.74672500    0.31567100    4.15916300
 C                 -2.63603200   -1.70121500    4.23336400
 H                 -2.98610400   -2.71499000    4.01369600
 H                 -1.92734700   -1.75698300    5.06609200
 H                 -3.49697800   -1.11149700    4.56584600
 C                  2.32307400   -0.88973300    2.86289700
 H                  1.98648500   -0.86244400    3.90458500
 H                  3.22348700   -0.27096100    2.77857800
 H                  1.54392000   -0.43562700    2.24015800
 C                  3.62751800   -2.99495100    3.36476400
 H                  3.87873800   -4.00751400    3.03361200
 H                  4.55596100   -2.41869000    3.43371800
 H                  3.21016400   -3.06054900    4.37452900
 C                 -1.72919900    2.51477200   -0.47695400
 C                 -2.35294600    3.07605500    0.64420300
 C                 -2.47480000    2.15417400   -1.60714100
 C                 -3.72724400    3.26115600    0.64248100
 H                 -1.76205300    3.35429300    1.50876900
 C                 -3.84792800    2.33495400   -1.61108200
 H                 -1.97759900    1.71960100   -2.46678800
 C                 -4.44749200    2.87740500   -0.48119900
 H                 -4.23426700    3.68132700    1.50140300
 H                 -4.44738800    2.04998000   -2.46584400
 N                  6.46269400    3.15251300   -0.15453600
 N                 -5.90688400    3.00937200   -0.45965600
 O                  7.23534700    2.21751700   -0.31281900
 O                  6.81614400    4.30273100    0.05786800
 O                 -6.42374900    3.50041700    0.53289800
 O                 -6.53212000    2.60909000   -1.43101700

97
TS2_P_Me_E_ArCCAr_NO2
# Electronic energy = -2344.909039 a.u,
# Free energy = -2344.196512 a.u.
# Imaginary frequency = -230.39
 Au                 0.15936600    0.11060400    0.01732200
 C                 -0.09962700    2.58663500   -0.00905500
 C                  1.03780200    2.06386700    0.03093600
 C                 -0.32282100   -1.85635300    0.00783200
 N                 -1.53755000   -2.39129800    0.12241900
 N                  0.57927500   -2.83130100   -0.11135700
 C                 -1.49006700   -3.86051500    0.21100500
 C                 -2.73390000   -1.65034600    0.37514300
 C                 -0.04384900   -4.16009200   -0.20413500
 C                  1.97174100   -2.60473000   -0.34478900
 H                 -1.70426300   -4.16785600    1.24025300
 C                 -3.02828300   -1.25243800    1.68772600
 C                 -3.57460100   -1.35841600   -0.71177700
 H                  0.03023000   -4.52581000   -1.23396700
 C                  2.41233800   -2.33882500   -1.65062200
 C                  2.84315100   -2.63542100    0.75630300
 C                 -4.21844500   -0.55266200    1.89965500
 C                 -2.09405800   -1.53355700    2.85397600
 C                 -4.74796000   -0.64969300   -0.45184200
 C                 -3.18451900   -1.75226300   -2.12807400
 C                  3.77656900   -2.10504500   -1.83862400
 C                  1.45766300   -2.27345800   -2.83255400
 C                  4.19726300   -2.39282900    0.51926500
 C                  2.32096800   -2.84768400    2.16853200
 H                 -4.47479100   -0.22644600    2.90356600
 C                 -5.07200600   -0.26080700    0.84405500
 H                 -5.41471900   -0.38985200   -1.26779500
 H                  4.14908600   -1.89222700   -2.83640000
 C                  4.66057300   -2.13558200   -0.76707600
 H                  4.89791000   -2.39576600    1.34843300
 H                 -5.99015400    0.28836600    1.03014700
 H                  5.71754100   -1.95003500   -0.93321700
 C                  2.47370000    2.30082600    0.06261200
 C                  2.94455400    3.62165400    0.04828000
 C                  3.37692300    1.23101700    0.10092100
 C                  4.30944900    3.86777300    0.07146900
 H                  2.21403800    4.42673400    0.01821600
 C                  4.74194700    1.46950000    0.12448100
 H                  3.01013000    0.20947800    0.11355600
 C                  5.18414000    2.78686300    0.10868700
 H                  4.69407100    4.87993500    0.06002700
 H                  5.44961300    0.65064600    0.15280200
 H                  0.45539200   -4.86664900    0.46126900
 H                 -2.22896300   -4.30957700   -0.45498300
 H                 -1.24087400   -2.10884800    2.48224800
 H                  0.44528400   -2.47222400   -2.46818100
 H                 -2.47215600   -2.58045700   -2.05791200
 F                  0.14066700    4.79904600   -0.01552500
 H                  1.32572000   -3.29678900    2.09306800
 C                  1.78934800   -3.34473200   -3.87840700
 H                  1.78321600   -4.34672500   -3.43736000
 H                  1.05325100   -3.32374600   -4.68872000
 H                  2.77733300   -3.17694100   -4.32072100
 C                  1.44823900   -0.87259000   -3.45789800
 H                  1.18587400   -0.11082500   -2.71520700
 H                  2.42852800   -0.61496900   -3.87281600
 H                  0.71587100   -0.82331800   -4.27021300
 C                 -2.46375800   -0.58848800   -2.82365400
 H                 -3.13406600    0.27173500   -2.92780300
 H                 -1.58744500   -0.26444600   -2.25131900
 H                 -2.13139900   -0.88571400   -3.82409700
 C                 -4.37104600   -2.23810000   -2.96531300
 H                 -4.01449000   -2.62174700   -3.92659400
 H                 -4.91634500   -3.04096800   -2.45915400
 H                 -5.07753800   -1.42947000   -3.17973000
 C                 -1.54035200   -0.22645700    3.43624900
 H                 -1.01108400    0.35057100    2.66967700
 H                 -2.34351200    0.40040900    3.83882400
 H                 -0.83790600   -0.43759000    4.24912200
 C                 -2.78040300   -2.37710900    3.93466600
 H                 -3.16410700   -3.31567700    3.52184800
 H                 -2.07101400   -2.61964500    4.73270700
 H                 -3.62052800   -1.83982900    4.38757800
 C                  2.15952000   -1.49592800    2.87941100
 H                  1.75296900   -1.63730600    3.88645100
 H                  3.12531200   -0.98625300    2.97039200
 H                  1.48154000   -0.83633200    2.32586900
 C                  3.19359900   -3.80071500    2.99084900
 H                  3.34380300   -4.75293200    2.47229800
 H                  4.17759000   -3.37079600    3.20484300
 H                  2.71281300   -4.00838200    3.95215200
 C                 -1.52912000    2.76158800   -0.07256000
 C                 -2.27210500    2.85933300    1.11058000
 C                 -2.16926900    2.75431700   -1.31835100
 C                 -3.65428400    2.93113900    1.05173000
 H                 -1.76286500    2.86431100    2.06711400
 C                 -3.55148800    2.82407900   -1.38321800
 H                 -1.58115900    2.67851400   -2.22556000
 C                 -4.26734300    2.90322700   -0.19523300
 H                 -4.25058500    2.98854500    1.95300700
 H                 -4.06971100    2.80462400   -2.33321500
 N                  6.62544800    3.04407400    0.13071100
 N                 -5.72913200    2.91528400   -0.25909000
 O                  7.38066000    2.08192700    0.15792800
 O                  7.00281400    4.20700500    0.12044300
 O                 -6.34981700    3.01405600    0.79058500
 O                 -6.25750000    2.81500700   -1.35708600

95
2_2_ArCCAr_CN
# Electronic energy = -2120.461314 a.u,
# Free energy = -2119.756688 a.u.
 Au                 0.07913100    0.20038200   -0.06087700
 C                 -0.37248400    2.37629000   -0.20415900
 C                  0.85915700    2.26854800   -0.16733600
 C                 -0.15286600   -1.80163500    0.15113600
 N                 -1.32441100   -2.42852500    0.23615900
 N                  0.83657700   -2.68317800    0.28133300
 C                 -1.16318700   -3.85103800    0.57958800
 C                 -2.59436500   -1.77155900    0.19838300
 C                  0.33632700   -4.06646300    0.33976500
 C                  2.22180300   -2.36538700    0.12206900
 H                 -1.44668000   -4.00365500    1.62644500
 C                 -3.08602500   -1.15586100    1.35909500
 C                 -3.29178600   -1.75841000   -1.02117100
 H                  0.54222300   -4.56649400   -0.61287100
 C                  2.75309100   -2.25725600   -1.17241000
 C                  2.99354900   -2.16178200    1.27782200
 C                 -4.31840600   -0.50308400    1.27144800
 C                 -2.32493000   -1.17290900    2.67554200
 C                 -4.52169900   -1.10165400   -1.05665600
 C                 -2.68694600   -2.37099200   -2.27509500
 C                  4.10928800   -1.94334900   -1.29043400
 C                  1.90488100   -2.44679600   -2.42027100
 C                  4.34270600   -1.84775700    1.10898000
 C                  2.36380900   -2.20314500    2.66107500
 H                 -4.72211400   -0.00508200    2.14818900
 C                 -5.03040300   -0.48001100    0.07948000
 H                 -5.08488400   -1.06163400   -1.98360100
 H                  4.55133400   -1.84907800   -2.27797900
 C                  4.89723100   -1.74808800   -0.16316200
 H                  4.96757100   -1.67233400    1.97885900
 H                 -5.98534500    0.03479200    0.03114900
 H                  5.95034800   -1.50804200   -0.27537200
 C                  2.27244400    2.56973400   -0.18032700
 C                  2.64799100    3.91526100   -0.30301000
 C                  3.23428800    1.55779400   -0.07110100
 C                  3.99752500    4.23898900   -0.31505700
 H                  1.87691700    4.69117000   -0.39199900
 C                  4.57996200    1.88547900   -0.08391300
 H                  2.93112800    0.51948100    0.02410400
 C                  4.95936700    3.22752900   -0.20596800
 H                  4.30658100    5.27416500   -0.41036600
 H                  5.33164500    1.10878300   -0.00025100
 H                  0.82432700   -4.61756300    1.14514600
 H                 -1.79426600   -4.47540100   -0.05498300
 H                 -1.39968600   -1.73858700    2.52978900
 H                  0.87925000   -2.66951600   -2.11056600
 H                 -1.94488000   -3.11243100   -1.96263200
 F                  0.41554300    5.91992700   -0.56330800
 H                  1.43058200   -2.77034600    2.58668500
 C                  2.40010700   -3.63288400   -3.25656200
 H                  2.41875600   -4.55483800   -2.66652600
 H                  1.74126500   -3.79081000   -4.11669800
 H                  3.41150600   -3.45559600   -3.63778600
 C                  1.85929800   -1.16085200   -3.25563300
 H                  1.47415800   -0.31932100   -2.66909700
 H                  2.85493000   -0.88813700   -3.62104400
 H                  1.20761400   -1.29440900   -4.12495800
 C                 -1.94239800   -1.29479800   -3.07902600
 H                 -2.63717300   -0.52008800   -3.42288200
 H                 -1.16796500   -0.81205600   -2.47267800
 H                 -1.46259600   -1.73547700   -3.95943700
 C                 -3.71527600   -3.09448700   -3.14890100
 H                 -3.20639600   -3.61378000   -3.96719600
 H                 -4.27847200   -3.83568500   -2.57316600
 H                 -4.43046700   -2.39902400   -3.60008900
 C                 -1.92877600    0.24443200    3.10822300
 H                 -1.31692100    0.73183300    2.34095800
 H                 -2.81120300    0.86871500    3.28431500
 H                 -1.34861500    0.21108600    4.03609700
 C                 -3.12929000   -1.88196300    3.77207100
 H                 -3.40149900   -2.89870500    3.47119900
 H                 -2.54066100   -1.94397200    4.69320400
 H                 -4.05279700   -1.33963800    4.00187200
 C                  2.00245300   -0.78061400    3.11435400
 H                  1.52172800   -0.80011100    4.09805600
 H                  2.90012400   -0.15617600    3.18513700
 H                  1.31513000   -0.30231000    2.40744000
 C                  3.24484000   -2.90238400    3.70033700
 H                  3.54350900   -3.90061400    3.36503300
 H                  4.15271400   -2.33003200    3.91708000
 H                  2.69523000   -3.00906400    4.64093400
 C                 -1.78534600    2.66234800   -0.19184300
 C                 -2.34774100    3.29778500    0.92189800
 C                 -2.58749600    2.26421100   -1.26892300
 C                 -3.71445500    3.52689900    0.96224200
 H                 -1.71470000    3.60248200    1.74702800
 C                 -3.95253900    2.49307000   -1.23073600
 H                 -2.13817300    1.77030500   -2.12322800
 C                 -4.51345400    3.11864400   -0.11139700
 H                 -4.16291500    4.01305800    1.82099400
 H                 -4.58405200    2.18124700   -2.05452200
 C                 -5.93516800    3.31292600   -0.05373200
 C                  6.35521100    3.56597700   -0.22083400
 N                 -7.08525400    3.45071600   -0.00589000
 N                  7.48322000    3.83367600   -0.23242800

95
TS2_P_Me_E_ArCCAr_CN
# Electronic energy = -2120.453701 a.u,
# Free energy = -2119.748460 a.u.
# Imaginary frequency = -238.55
 Au                 0.17617000    0.25438700    0.00375700
 C                 -0.14065200    2.73331100   -0.11274600
 C                  1.00445700    2.22570700   -0.05417000
 C                 -0.25808700   -1.72239500    0.09061000
 N                 -1.45337500   -2.28128800    0.26984800
 N                  0.66514000   -2.67975400   -0.01481300
 C                 -1.37090000   -3.74525700    0.40292000
 C                 -2.66820100   -1.56094200    0.49153300
 C                  0.07545300   -4.02695800   -0.02621400
 C                  2.03892300   -2.43156900   -0.32581400
 H                 -1.56314700   -4.02668000    1.44360800
 C                 -2.97670000   -1.12001800    1.78695400
 C                 -3.51240000   -1.33193500   -0.60750000
 H                  0.13992900   -4.44415600   -1.03691400
 C                  2.40952300   -2.23354400   -1.66549800
 C                  2.96269200   -2.37449900    0.73004300
 C                 -4.18296600   -0.43938800    1.96846000
 C                 -2.03420400   -1.33011000    2.96128200
 C                 -4.70348700   -0.64286400   -0.37785400
 C                 -3.11128600   -1.76655200   -2.00837200
 C                  3.75631400   -1.98000800   -1.93478600
 C                  1.39742200   -2.26288500   -2.80005200
 C                  4.29743200   -2.11679000    0.41187500
 C                  2.51817000   -2.51015500    2.17742400
 H                 -4.44948700   -0.07893700    2.95780400
 C                 -5.03975400   -0.20850800    0.90001000
 H                 -5.37535000   -0.43516800   -1.20477900
 H                  4.07474200   -1.81743900   -2.96049700
 C                  4.69171100   -1.92680600   -0.90842900
 H                  5.03663400   -2.05313900    1.20456600
 H                 -5.97126000    0.32702600    1.05801200
 H                  5.73438000   -1.72789300   -1.13743700
 C                  2.43446100    2.49728700    0.00273200
 C                  2.87283300    3.82644300    0.08585700
 C                  3.36487000    1.45106900   -0.02444500
 C                  4.23044200    4.10302600    0.14207300
 H                  2.12201700    4.61313700    0.09878800
 C                  4.72284100    1.72210800    0.03115500
 H                  3.02337900    0.42250900   -0.08773200
 C                  5.15504300    3.05082900    0.11489500
 H                  4.57803500    5.12839200    0.20595900
 H                  5.44310100    0.91157100    0.00945100
 H                  0.60612300   -4.68464800    0.66470100
 H                 -2.11008300   -4.22969300   -0.23786000
 H                 -1.18671200   -1.93013100    2.61698500
 H                  0.40669300   -2.44324800   -2.37224200
 H                 -2.34613700   -2.54310500   -1.91099000
 F                  0.06070200    4.93959400   -0.12427800
 H                  1.51801200   -2.95427900    2.17930600
 C                  1.69222500   -3.40511700   -3.77982800
 H                  1.71572000   -4.37233200   -3.26739600
 H                  0.92099400   -3.44822700   -4.55587300
 H                  2.65847900   -3.26334800   -4.27590500
 C                  1.33830300   -0.91143600   -3.52331300
 H                  1.10572800   -0.09982900   -2.82503200
 H                  2.29176000   -0.67621300   -4.00795100
 H                  0.56395500   -0.92779600   -4.29707600
 C                 -2.47515400   -0.59233600   -2.76560800
 H                 -3.20015000    0.21778900   -2.90045900
 H                 -1.61652400   -0.18663400   -2.21915800
 H                 -2.13367800   -0.91341100   -3.75555000
 C                 -4.27400400   -2.36652400   -2.80430700
 H                 -3.90696800   -2.76560600   -3.75535000
 H                 -4.75570100   -3.18203900   -2.25560500
 H                 -5.03717600   -1.61700200   -3.03815900
 C                 -1.47189800    0.01040800    3.45292300
 H                 -0.94945500    0.53586300    2.64562900
 H                 -2.27095100    0.66270300    3.82214100
 H                 -0.76165400   -0.14966800    4.27078400
 C                 -2.70925300   -2.10038500    4.10199800
 H                 -3.10492400   -3.06001100    3.75406600
 H                 -1.98851600   -2.29813900    4.90218200
 H                 -3.53820900   -1.53075200    4.53540700
 C                  2.40568800   -1.12289600    2.82672300
 H                  2.05575500   -1.21016200    3.86076700
 H                  3.37768400   -0.61716000    2.83750800
 H                  1.70121500   -0.48550300    2.28008600
 C                  3.43133600   -3.42866400    2.99518600
 H                  3.54140400   -4.40842700    2.51959900
 H                  4.43028900   -2.99941100    3.12438000
 H                  3.00944400   -3.57996100    3.99394500
 C                 -1.57189700    2.87669400   -0.20301700
 C                 -2.33907100    2.96392600    0.96535700
 C                 -2.18901000    2.85853700   -1.45986300
 C                 -3.72033900    3.01550400    0.87981400
 H                 -1.84715100    2.97756300    1.93107200
 C                 -3.57066300    2.91250500   -1.54977200
 H                 -1.58248200    2.79002300   -2.35570600
 C                 -4.33297900    2.98325800   -0.37867900
 H                 -4.32486000    3.06569600    1.77812300
 H                 -4.05985200    2.88871600   -2.51688900
 C                 -5.76565300    2.97345500   -0.46611200
 C                  6.56118400    3.33558600    0.17254400
 N                 -6.92299000    2.93921000   -0.53030600
 N                  7.69759700    3.56177000    0.21890800

109
2_2_ArCCAr_NMe2
# Electronic energy = -2203.932534 a.u,
# Free energy = -2203.083812 a.u.
 Au                -0.10006300    0.03185000    0.04476100
 C                  0.23155100    2.27755600    0.15924600
 C                 -0.98845700    2.04575200    0.10398900
 C                  0.30477800   -1.94456300   -0.08954400
 N                  1.51839600   -2.48767700   -0.18152000
 N                 -0.61575100   -2.90700900   -0.13677100
 C                  1.46016500   -3.93754600   -0.42817500
 C                  2.73746400   -1.74279600   -0.24971600
 C                 -0.01835700   -4.25065000   -0.15999300
 C                 -2.01883900   -2.68094100    0.02053500
 H                  1.75118600   -4.14084400   -1.46431000
 C                  3.13751000   -1.19200300   -1.47638400
 C                  3.48554000   -1.58814300    0.92868500
 H                 -0.17643400   -4.73699100    0.80857200
 C                 -2.55144500   -2.56960900    1.31428300
 C                 -2.80659400   -2.55527800   -1.13488000
 C                  4.33114100   -0.46660700   -1.50150700
 C                  2.31357400   -1.34562500   -2.74523600
 C                  4.67270300   -0.85969400    0.85257300
 C                  2.97943600   -2.13047100    2.25587100
 C                 -3.92318400   -2.33608700    1.43207600
 C                 -1.68442500   -2.66173800    2.55982500
 C                 -4.17215600   -2.31944900   -0.96694300
 C                 -2.18752500   -2.59663400   -2.52268100
 H                  4.66216300   -0.01750500   -2.43346400
 C                  5.09334000   -0.30618000   -0.35195300
 H                  5.26951500   -0.70950200    1.74681700
 H                 -4.36462400   -2.23715900    2.41939600
 C                 -4.72666700   -2.21867700    0.30457400
 H                 -4.80839000   -2.20162300   -1.83866500
 H                  6.01311100    0.27049000   -0.38905500
 H                 -5.79118800   -2.03513700    0.41660900
 C                 -2.41305000    2.26722300    0.08828900
 C                 -2.90934600    3.57935300    0.16442600
 C                 -3.32650900    1.20877700   -0.00384800
 C                 -4.27276400    3.81490200    0.14881200
 H                 -2.22106200    4.42576900    0.23337500
 C                 -4.68973200    1.43794200   -0.01853100
 H                 -2.96335700    0.18620800   -0.06550800
 C                 -5.20496600    2.75362600    0.05282000
 H                 -4.61447000    4.84082400    0.21352400
 H                 -5.35386000    0.58543800   -0.08676700
 H                 -0.47500800   -4.85960200   -0.94236400
 H                  2.13882100   -4.46834700    0.24207500
 H                  1.43336000   -1.95238600   -2.51204400
 H                 -0.65196000   -2.84264300    2.24645300
 H                  2.24971700   -2.91707800    2.03983500
 F                 -1.10635000    6.19196900    0.24404900
 H                 -1.18539000   -3.02658600   -2.42911500
 C                 -2.10812100   -3.83506000    3.45141900
 H                 -2.08181900   -4.78165000    2.90191400
 H                 -1.43514900   -3.92015000    4.31096600
 H                 -3.12454500   -3.69642700    3.83567600
 C                 -1.69901700   -1.33941700    3.33766600
 H                 -1.37783600   -0.50446200    2.70531400
 H                 -2.70224000   -1.11023500    3.71265900
 H                 -1.02345200   -1.39573600    4.19740600
 C                  2.24470200   -1.02565400    3.02935800
 H                  2.92849100   -0.20425800    3.27098800
 H                  1.41786000   -0.61269200    2.44140200
 H                  1.83789800   -1.41811800    3.96751500
 C                  4.08650300   -2.75483600    3.11004800
 H                  3.65034800   -3.23021500    3.99449100
 H                  4.64052800   -3.51665800    2.55235000
 H                  4.80145600   -2.00446800    3.46321200
 C                  1.80928200    0.01414200   -3.24491900
 H                  1.21198300    0.51739700   -2.47711500
 H                  2.64228200    0.67381300   -3.51081600
 H                  1.18384900   -0.11510500   -4.13430200
 C                  3.10168000   -2.08008000   -3.83656900
 H                  3.45096700   -3.05676700   -3.48609900
 H                  2.47125500   -2.23865400   -4.71768500
 H                  3.97709800   -1.50235200   -4.15232500
 C                 -2.02608900   -1.17139600   -3.07122200
 H                 -1.55655300   -1.19166000   -4.06043500
 H                 -2.99930000   -0.67704900   -3.16585000
 H                 -1.40276200   -0.55962300   -2.40923600
 C                 -2.97635900   -3.47754400   -3.49664900
 H                 -3.11688700   -4.48691700   -3.09688600
 H                 -3.96381100   -3.05842600   -3.71632400
 H                 -2.43728600   -3.55897400   -4.44601200
 C                  1.62639200    2.58879100    0.17537300
 C                  2.29091900    2.96335200   -1.00334300
 C                  2.38068900    2.44251300    1.35115400
 C                  3.65700900    3.16341400   -1.01587600
 H                  1.72206500    3.08577800   -1.91936600
 C                  3.74628400    2.63866700    1.34992100
 H                  1.88049600    2.15677900    2.27129000
 C                  4.42962600    2.98218900    0.15740500
 H                  4.13168400    3.44417900   -1.94757600
 H                  4.29069700    2.50624300    2.27626000
 N                 -6.55486300    2.98943400    0.02655000
 N                  5.78891700    3.11372100    0.13684200
 C                  6.47236300    3.40595200   -1.10897100
 H                  6.14921700    4.36553000   -1.52946100
 H                  7.54445600    3.46702100   -0.92309100
 H                  6.30036600    2.62589500   -1.86258800
 C                  6.56321400    2.83675000    1.33189700
 H                  7.62271700    2.95791200    1.10802600
 H                  6.30998800    3.52566500    2.14669500
 H                  6.40538900    1.81046700    1.68942000
 C                 -7.05762100    4.33944700    0.19759200
 H                 -8.14559000    4.32692000    0.13093000
 H                 -6.77866600    4.76553400    1.17084300
 H                 -6.68334300    5.00716400   -0.58695300
 C                 -7.48242200    1.87535300    0.04769900
 H                 -7.36268100    1.25423900    0.94619200
 H                 -8.50300100    2.25804700    0.03457100
 H                 -7.35639300    1.23141700   -0.83117400

109
TS2_P_Me_E_ArCCAr_NMe2
# Electronic energy = -2203.920813 a.u,
# Free energy = -2203.070850 a.u.
# Imaginary frequency = -263.40
 Au                -0.18467100    0.08808800   -0.04335200
 C                  0.14245100    2.67077200   -0.03413000
 C                 -0.97430000    2.06210300   -0.05546500
 C                  0.30300200   -1.87728000   -0.03247200
 N                  1.52009500   -2.42109000   -0.02910100
 N                 -0.60807900   -2.85490600   -0.03212800
 C                  1.48467700   -3.88930100   -0.11724200
 C                  2.74923500   -1.69401200   -0.06825100
 C                 -0.00720800   -4.19123000    0.08148800
 C                 -2.01667900   -2.63242100    0.06908900
 H                  1.85101100   -4.20553500   -1.09958400
 C                  3.27076800   -1.29725000   -1.30861200
 C                  3.40104000   -1.42402900    1.14571500
 H                 -0.22409900   -4.60873800    1.07058500
 C                 -2.58471900   -2.42445100    1.33613300
 C                 -2.77721600   -2.60734700   -1.11079100
 C                  4.49679900   -0.62843100   -1.31239200
 C                  2.53053600   -1.54739600   -2.61259100
 C                  4.62299500   -0.75284100    1.09154000
 C                  2.77397400   -1.79496400    2.47990200
 C                 -3.96073300   -2.19682700    1.40137100
 C                 -1.75090600   -2.41257700    2.60777200
 C                 -4.14849800   -2.37154800   -0.99606400
 C                 -2.12734200   -2.75699700   -2.47687800
 H                  4.92467900   -0.30290600   -2.25636900
 C                  5.17301600   -0.37141300   -0.12665700
 H                  5.14963600   -0.52073800    2.01236400
 H                 -4.42820300   -2.02591200    2.36673600
 C                 -4.73640100   -2.17551900    0.24873800
 H                 -4.76278200   -2.33019300   -1.89030800
 H                  6.12584300    0.14859400   -0.14931500
 H                 -5.80475500   -1.99338200    0.31935500
 C                 -2.41339500    2.31261400   -0.05849700
 C                 -2.93099400    3.60966300    0.07659100
 C                 -3.33001000    1.25966800   -0.18267800
 C                 -4.29661000    3.84270100    0.08382200
 H                 -2.22480100    4.42971900    0.17557600
 C                 -4.69737300    1.47972900   -0.18048300
 H                 -2.96814900    0.23905100   -0.28063200
 C                 -5.22313400    2.78410200   -0.05545500
 H                 -4.64377100    4.86244100    0.20059700
 H                 -5.35442200    0.62397800   -0.27465800
 H                 -0.41225400   -4.86011900   -0.68074000
 H                  2.11697000   -4.33275400    0.65492000
 H                  1.64437300   -2.14961300   -2.39156400
 H                 -0.70652700   -2.58982000    2.33441600
 H                  1.97409800   -2.51611600    2.28565400
 F                 -0.17856800    4.79203000   -0.02056100
 H                 -1.12016200   -3.15713100   -2.32602800
 C                 -2.17566000   -3.53457300    3.56293800
 H                 -2.11542800   -4.51442000    3.07802200
 H                 -1.52586100   -3.54932500    4.44424200
 H                 -3.20521700   -3.39280500    3.90938800
 C                 -1.81274200   -1.04365700    3.29719200
 H                 -1.48348700   -0.24654600    2.62208900
 H                 -2.83092300   -0.80845300    3.62535000
 H                 -1.16458100   -1.03340200    4.17965600
 C                  2.12704600   -0.55906400    3.12079400
 H                  2.88014600    0.20895600    3.32961500
 H                  1.37407500   -0.11970700    2.45754500
 H                  1.64065500   -0.82604400    4.06520200
 C                  3.76754800   -2.45986200    3.43775800
 H                  3.24717200   -2.79931800    4.33925800
 H                  4.24795000   -3.32783300    2.97460700
 H                  4.55362000   -1.76687500    3.75571800
 C                  2.04112100   -0.22605900   -3.21961900
 H                  1.39382100    0.31080600   -2.51825400
 H                  2.88276900    0.42861400   -3.47130100
 H                  1.47178400   -0.41455700   -4.13597300
 C                  3.38511900   -2.33572700   -3.61177100
 H                  3.73202200   -3.28060700   -3.18093200
 H                  2.80197500   -2.56425000   -4.50993700
 H                  4.26574800   -1.76460400   -3.92486600
 C                 -1.97950400   -1.38298600   -3.14615300
 H                 -1.49287600   -1.48197400   -4.12240800
 H                 -2.95871800   -0.91551900   -3.29851800
 H                 -1.37664800   -0.70605500   -2.53048200
 C                 -2.87984500   -3.73571300   -3.38427800
 H                 -3.01231800   -4.70826900   -2.89934900
 H                 -3.86932100   -3.35640400   -3.66034400
 H                 -2.31927900   -3.89113200   -4.31179500
 C                  1.56459200    2.79703100   -0.01059600
 C                  2.29908500    2.90374100   -1.20169600
 C                  2.26867900    2.75771900    1.20306800
 C                  3.67906400    2.95085000   -1.18872200
 H                  1.76989400    2.93884400   -2.14873200
 C                  3.64856300    2.80160800    1.23068500
 H                  1.71558400    2.67640400    2.13369300
 C                  4.39566200    2.89268700    0.03128600
 H                  4.20631200    3.02108000   -2.13181700
 H                  4.15210000    2.75490800    2.18806500
 N                 -6.58248300    3.01306500   -0.07436500
 N                  5.76302400    2.90720500    0.04960200
 C                  6.50410800    2.91498400   -1.19649100
 H                  6.28498700    3.81098600   -1.78922400
 H                  7.57187900    2.91273900   -0.97838800
 H                  6.27866400    2.03365100   -1.81256300
 C                  6.47287600    2.75150000    1.30427900
 H                  7.54557000    2.75552200    1.11172900
 H                  6.25213300    3.57239200    1.99711700
 H                  6.21916300    1.80593400    1.80233000
 C                 -7.08617200    4.33095100    0.26258500
 H                 -8.17320500    4.33068500    0.17468100
 H                 -6.82244900    4.63590500    1.28592300
 H                 -6.70163400    5.08831000   -0.42868200
 C                 -7.49071300    1.88604200    0.01756000
 H                 -7.34359200    1.30012000    0.93688700
 H                 -8.51777300    2.25245600    0.00762900
 H                 -7.37399000    1.21184800   -0.83830800

101
2_2_ArCCAr_OMe
# Electronic energy = -2165.034424 a.u,
# Free energy = -2164.262303 a.u.
 Au                 0.08986200    0.17766700   -0.01289700
 C                 -0.39920300    2.38701400   -0.04814100
 C                  0.83341600    2.25337900   -0.03634800
 C                 -0.14396100   -1.83023500    0.06023600
 N                 -1.31189100   -2.46538300    0.14009100
 N                  0.84752700   -2.71964800    0.06395900
 C                 -1.14612400   -3.91665300    0.31587200
 C                 -2.57733000   -1.80660800    0.23701600
 C                  0.35348600   -4.10535300    0.04164000
 C                  2.22766500   -2.38111900   -0.09471300
 H                 -1.42516500   -4.19386900    1.33770700
 C                 -3.00684500   -1.32964400    1.48474800
 C                 -3.32828400   -1.63827000   -0.93713100
 H                  0.54832000   -4.54618700   -0.94173500
 C                  2.73756100   -2.18750500   -1.38780500
 C                  3.01456300   -2.23263300    1.05860500
 C                 -4.23285500   -0.66243000    1.53439100
 C                 -2.17818100   -1.49637600    2.74907600
 C                 -4.54850000   -0.96962500   -0.83640900
 C                 -2.79680500   -2.09584100   -2.28594100
 C                  4.08677800   -1.84792100   -1.50838100
 C                  1.86662100   -2.30540200   -2.62803300
 C                  4.35727900   -1.89082300    0.88819700
 C                  2.41288000   -2.36076100    2.44867600
 H                 -4.58759900   -0.26725400    2.48180900
 C                 -4.99719800   -0.48695400    0.38807200
 H                 -5.14688300   -0.80730100   -1.72769800
 H                  4.50988000   -1.68499300   -2.49533700
 C                  4.89044400   -1.70853100   -0.38347600
 H                  4.99178200   -1.75538600    1.75858000
 H                 -5.94049100    0.04796800    0.44689900
 H                  5.93789400   -1.44517000   -0.49725800
 C                  2.24098200    2.57337600   -0.05512900
 C                  2.62150500    3.92502400   -0.14359500
 C                  3.22249800    1.58185200    0.01648600
 C                  3.96389700    4.25646400   -0.16077400
 H                  1.84995000    4.69902100   -0.19548000
 C                  4.57139900    1.91458800   -0.00109900
 H                  2.93539500    0.53641400    0.08923200
 C                  4.94750900    3.25848600   -0.09124400
 H                  4.27697400    5.29330200   -0.22877700
 H                  5.30916900    1.12361500    0.05532400
 H                  0.85552800   -4.70254100    0.80510800
 H                 -1.78076600   -4.46159100   -0.38557800
 H                 -1.26835400   -2.04819000    2.49346400
 H                  0.85430700   -2.57304300   -2.31121800
 H                 -1.98474100   -2.80646700   -2.10371900
 F                  0.24901600    5.94226700   -0.22959400
 H                  1.44589600   -2.86359000    2.34939800
 C                  2.36699200   -3.41523300   -3.56016000
 H                  2.41803300   -4.37772500   -3.04089700
 H                  1.69283500   -3.52386900   -4.41607000
 H                  3.36575900   -3.18810500   -3.94833400
 C                  1.77300400   -0.96225900   -3.36342100
 H                  1.39539500   -0.17424300   -2.70259400
 H                  2.75210600   -0.64592000   -3.73865900
 H                  1.09510500   -1.04319100   -4.21929700
 C                 -2.19905800   -0.90470500   -3.04882000
 H                 -2.96884900   -0.15337200   -3.25783700
 H                 -1.40505200   -0.42086700   -2.46940600
 H                 -1.77582100   -1.23307600   -4.00410100
 C                 -3.85487800   -2.81516300   -3.12805800
 H                 -3.39852300   -3.21374100   -4.03986400
 H                 -4.30254100   -3.64919700   -2.57827600
 H                 -4.66019100   -2.13932000   -3.43416400
 C                 -1.74198800   -0.13655800    3.30941200
 H                 -1.16325900    0.42648300    2.56914600
 H                 -2.60679500    0.47129200    3.59611900
 H                 -1.11705500   -0.27399900    4.19791300
 C                 -2.93160900   -2.31404600    3.80514800
 H                 -3.23425600   -3.28990100    3.41184000
 H                 -2.29522300   -2.48078000    4.68045000
 H                 -3.83345800   -1.79216300    4.14284300
 C                  2.14811900   -0.96740700    3.03770400
 H                  1.68665800   -1.05005200    4.02738800
 H                  3.08255400   -0.40491900    3.14298000
 H                  1.47744300   -0.38567700    2.39505400
 C                  3.27559000   -3.20392200    3.39281700
 H                  3.49199000   -4.18753400    2.96392700
 H                  4.22864900   -2.71469000    3.61931000
 H                  2.75170900   -3.35382800    4.34229700
 C                 -1.81590100    2.61289100   -0.01168100
 C                 -2.45665500    2.89007700    1.20850700
 C                 -2.58136700    2.49435900   -1.17688100
 C                 -3.82955100    3.02724900    1.25490600
 H                 -1.86693500    2.98689900    2.11359200
 C                 -3.96153600    2.63460600   -1.13680100
 H                 -2.08876700    2.28133800   -2.11988000
 C                 -4.59265400    2.88422100    0.08661500
 H                 -4.33898200    3.23195400    2.19032700
 H                 -4.53070700    2.53123400   -2.05230900
 O                  6.22679100    3.68892800   -0.11726600
 O                 -5.92696900    2.98800100    0.24427600
 C                 -6.75295000    2.84199100   -0.90061200
 H                 -6.62532900    1.85649500   -1.36319900
 H                 -7.77858700    2.94193900   -0.54468400
 H                 -6.54965800    3.62300900   -1.64171900
 C                  7.26095200    2.72068100   -0.05731300
 H                  7.21517800    2.03170500   -0.90898200
 H                  8.19724300    3.27825200   -0.09702100
 H                  7.22176700    2.14880500    0.87721700

101
TS2_P_Me_E_ArCCAr_OMe
# Electronic energy = -2165.024312 a.u,
# Free energy = -2164.250183 a.u.
# Imaginary frequency = -277.07
 Au                 0.17460700    0.22522400    0.01713600
 C                 -0.26629000    2.75954400    0.04325500
 C                  0.88496800    2.23535400    0.01850500
 C                 -0.21061300   -1.76348900    0.02660600
 N                 -1.40070300   -2.36476000    0.06499200
 N                  0.74635200   -2.69448100    0.01621500
 C                 -1.28401700   -3.82372600    0.22194800
 C                 -2.65390600   -1.69012100    0.19370000
 C                  0.20543400   -4.05909400   -0.05894300
 C                  2.14047300   -2.40519100   -0.11114700
 H                 -1.56737000   -4.10182700    1.24293700
 C                 -3.07051900   -1.25082400    1.45897400
 C                 -3.42937400   -1.50943700   -0.96356300
 H                  0.38465900   -4.47000600   -1.05853300
 C                  2.68032000   -2.19503400   -1.38969800
 C                  2.91343100   -2.31789200    1.05776000
 C                 -4.31185200   -0.61614800    1.54678000
 C                 -2.21889700   -1.43319800    2.70574900
 C                 -4.66572500   -0.87902500   -0.82384300
 C                 -2.90076200   -1.92458600   -2.32772700
 C                  4.04308800   -1.90417900   -1.47891200
 C                  1.82789600   -2.24375600   -2.64775700
 C                  4.27037700   -2.02062400    0.91898600
 C                  2.28881400   -2.46772900    2.43557600
 H                 -4.65893100   -0.25312300    2.50979900
 C                 -5.10558500   -0.44173500    0.42120800
 H                 -5.29086400   -0.71962300   -1.69682600
 H                  4.48899700   -1.73088900   -2.45393000
 C                  4.83214200   -1.82409200   -0.33787900
 H                  4.89377400   -1.93267000    1.80356600
 H                 -6.06485700    0.05847900    0.51111900
 H                  5.89030400   -1.59644300   -0.42734200
 C                  2.30911800    2.55606200   -0.02335400
 C                  2.73679700    3.89156300   -0.13122600
 C                  3.27627700    1.54854700    0.03690900
 C                  4.08546400    4.19478000   -0.17967200
 H                  1.97587600    4.66713800   -0.16699500
 C                  4.63489800    1.84465400   -0.00827900
 H                  2.97001600    0.50939800    0.12244600
 C                  5.04601500    3.17505300   -0.11955800
 H                  4.42205700    5.22333500   -0.26353200
 H                  5.35210100    1.03418200    0.04164500
 H                  0.68383400   -4.70354000    0.68101800
 H                 -1.94011600   -4.34027600   -0.48110400
 H                 -1.30817000   -1.97065800    2.42496400
 H                  0.79929800   -2.47467500   -2.35556900
 H                 -2.16203900   -2.71747100   -2.17188800
 F                 -0.06360700    4.92982600    0.08937600
 H                  1.29455800   -2.90595200    2.30624500
 C                  2.29832400   -3.35058800   -3.59900000
 H                  2.29982800   -4.32699000   -3.10367800
 H                  1.63614500   -3.40990800   -4.46907500
 H                  3.31272100   -3.15633400   -3.96411300
 C                  1.80455500   -0.88028200   -3.35063100
 H                  1.44420400   -0.09487000   -2.67746100
 H                  2.80326800   -0.59453300   -3.69808000
 H                  1.14228900   -0.91302200   -4.22196600
 C                 -2.17194500   -0.74534600   -2.98971700
 H                 -2.86569400    0.08421400   -3.16680500
 H                 -1.35906100   -0.37382700   -2.35661900
 H                 -1.74814500   -1.04752500   -3.95353000
 C                 -3.98486000   -2.48333500   -3.25334700
 H                 -3.52566500   -2.88345900   -4.16295400
 H                 -4.54727600   -3.29008000   -2.77257200
 H                 -4.69545600   -1.70956600   -3.56251500
 C                 -1.78655200   -0.07926400    3.28252300
 H                 -1.23059000    0.50387300    2.54063300
 H                 -2.65243400    0.51243900    3.59877700
 H                 -1.14123700   -0.22600400    4.15495400
 C                 -2.94396900   -2.27865200    3.75984000
 H                 -3.24521600   -3.24963300    3.35336600
 H                 -2.28841100   -2.45665600    4.61870300
 H                 -3.84386800   -1.77309100    4.12647700
 C                  2.10023300   -1.08914100    3.08507300
 H                  1.62820600   -1.18994600    4.06820800
 H                  3.06407300   -0.58560500    3.21984100
 H                  1.46781100   -0.44280700    2.46594600
 C                  3.08986600   -3.40333300    3.34674900
 H                  3.24673500   -4.37957000    2.87677700
 H                  4.07057200   -2.98557900    3.59736100
 H                  2.55140900   -3.56040900    4.28696500
 C                 -1.69792600    2.83564800    0.04861700
 C                 -2.40201800    3.00415300    1.25313500
 C                 -2.41404400    2.67579100   -1.14227600
 C                 -3.78226000    3.00151100    1.25984200
 H                 -1.85158000    3.13044900    2.17919500
 C                 -3.80275900    2.67093700   -1.14438300
 H                 -1.87384700    2.54216000   -2.07392900
 C                 -4.49212500    2.82801400    0.06229200
 H                 -4.33819400    3.11990700    2.18375500
 H                 -4.33174400    2.53455100   -2.07959600
 O                  6.33751100    3.57346000   -0.17574800
 O                 -5.83595900    2.81254300    0.17687800
 C                 -6.60669900    2.62556000   -0.99911900
 H                 -6.37451400    1.66927100   -1.48208600
 H                 -7.64867400    2.62296100   -0.67800800
 H                 -6.45060700    3.44232600   -1.71294500
 C                  7.34441800    2.57807200   -0.12217600
 H                  7.26422200    1.87910700   -0.96336500
 H                  8.29579200    3.10753000   -0.18614400
 H                  7.30708000    2.01823700    0.81994200

70
1_Me_R
# Electronic energy = -1335.544441 a.u,
# Free energy = -1335.000565 a.u.
 Au                -0.00020400   -0.05105200    1.58232200
 C                  0.00012900   -0.01322600   -0.47698100
 N                  1.06760500   -0.00007900   -1.31174400
 N                 -1.06730900   -0.00006200   -1.31181700
 C                  0.67656400    0.02090800   -2.63980900
 C                  2.42877900    0.01707700   -0.85822800
 C                 -0.67617800    0.02091400   -2.63985200
 C                 -2.42851500    0.01710300   -0.85840000
 H                  1.39252100    0.03403000   -3.44559400
 C                  3.03245500    1.25798800   -0.61605400
 C                  3.07989100   -1.20524200   -0.64928300
 H                 -1.39207600    0.03403800   -3.44569000
 C                 -3.07969300   -1.20521800   -0.64966900
 C                 -3.03216200    1.25800200   -0.61609700
 C                  4.35133900    1.25058400   -0.16059000
 C                  2.28685400    2.57075000   -0.79677400
 C                  4.39781800   -1.15905700   -0.19288800
 C                  2.38484400   -2.53994500   -0.86453800
 C                 -4.39765600   -1.15904700   -0.19337900
 C                 -2.38465500   -2.53991400   -0.86498400
 C                 -4.35108900    1.25058500   -0.16075600
 C                 -2.28655300    2.57078100   -0.79664600
 H                  4.85048800    2.19274400    0.04557200
 C                  5.02832900    0.05532100    0.04677100
 H                  4.93272900   -2.08651400   -0.01128900
 H                  1.39395900   -2.34377300   -1.28391100
 H                 -4.93261100   -2.08650900   -0.01193900
 C                 -5.02814600    0.05532300    0.04638200
 H                 -4.85021800    2.19274200    0.04546900
 H                  6.05245400    0.07024500    0.40689000
 H                 -6.05230200    0.07023700    0.40641400
 H                  1.30304200    2.34842200   -1.21979000
 H                 -1.30250900    2.34845400   -1.21911900
 H                 -1.39374900   -2.34372700   -1.28430300
 C                 -3.00600100    3.50164500   -1.77952300
 H                 -3.15769600    3.01688400   -2.74932700
 H                 -3.98655400    3.80900900   -1.40052700
 H                 -2.41612500    4.40966600   -1.94198600
 C                 -2.05532000    3.25444300    0.55683500
 H                 -1.47112400    4.17140300    0.42578200
 H                 -3.00500700    3.52623400    1.03070900
 H                 -1.51234700    2.59546300    1.24169800
 C                 -3.14035900   -3.41876100   -1.86837900
 H                 -4.13127300   -3.69793200   -1.49453300
 H                 -3.27528400   -2.90535200   -2.82584000
 H                 -2.58564000   -4.34426800   -2.05423000
 C                 -2.17728800   -3.26451200    0.47101400
 H                 -3.13556700   -3.51527400    0.93905100
 H                 -1.62379900   -4.19690700    0.31683200
 H                 -1.61149000   -2.64156700    1.17118200
 C                  3.00668400    3.50187800   -1.77911300
 H                  3.15897300    3.01729800   -2.74891400
 H                  2.41673500    4.40982100   -1.94174600
 H                  3.98697900    3.80937300   -1.39956000
 C                  2.05489300    3.25412000    0.55673500
 H                  1.51156900    2.59498800    1.24117300
 H                  3.00433700    3.52579900    1.03115900
 H                  1.47076100    4.17110700    0.42557700
 C                  2.17742000   -3.26446300    0.47149500
 H                  3.13568000   -3.51521600    0.93957800
 H                  1.61160600   -2.64147000    1.17160700
 H                  1.62391900   -4.19685600    0.31734800
 C                  3.14057900   -3.41886000   -1.86784900
 H                  2.58585900   -4.34437500   -2.05366100
 H                  3.27554000   -2.90551200   -2.82533800
 H                  4.13147800   -3.69801500   -1.49395200
 C                 -0.00072700   -0.09307500    3.65430900
 H                 -0.00049600   -1.11854500    4.05094800
 H                  0.88039400    0.40600400    4.08195000
 H                 -0.88251300    0.40536600    4.08133700

86
TS_1_Me_P_E
# Electronic energy = -1868.416997 a.u,
# Free energy = -1867.764531 a.u.
# Imaginary frequency = -281.17
 Au                 0.06681800   -0.15223600   -0.97978100
 C                  2.08234000   -0.92751800   -1.32395000
 C                  2.17347000   -2.15816900   -0.93890500
 C                 -1.15384700    0.45752600    0.54400400
 N                 -0.98370000    1.54421900    1.32959300
 N                 -2.23956300   -0.16754400    1.05040100
 C                 -1.95048600    1.60174500    2.31686500
 C                  0.12137400    2.45224800    1.20012700
 C                 -2.74335700    0.51882500    2.14170200
 C                 -2.76914100   -1.39755700    0.52774500
 H                 -1.97552000    2.39694700    3.04404600
 C                  1.28170900    2.18469700    1.93929300
 C                  0.00045700    3.53658400    0.32197800
 H                 -3.61419100    0.17608700    2.67659600
 C                 -3.86472300   -1.32850600   -0.34301400
 C                 -2.14132800   -2.59911700    0.89105200
 C                  2.34985300    3.07079300    1.79032400
 C                  1.40316500    0.98429600    2.86510500
 C                  1.09525200    4.39468500    0.21260900
 C                 -1.24999800    3.77275600   -0.50887200
 C                 -4.35697900   -2.53426400   -0.84472400
 C                 -4.44980700    0.00450400   -0.78643200
 C                 -2.67641000   -3.77473100    0.36331300
 C                 -0.94112800   -2.62697500    1.82727500
 H                  3.26812300    2.89450100    2.34232200
 C                  2.25579400    4.16730300    0.94227300
 H                  0.45953500    0.43117300    2.83782200
 H                  1.03987600    5.24752200   -0.45761800
 H                 -1.98021300    3.00020800   -0.25185500
 H                 -5.19986000   -2.52850900   -1.52803300
 C                 -3.77224000   -3.74319600   -0.49046200
 H                 -2.22154600   -4.72705900    0.61280400
 H                  3.09806500    4.84520100    0.84196100
 H                 -4.16715300   -4.67095200   -0.89301600
 C                  3.07325000    0.17487400   -1.36360100
 O                  4.20684800    0.05204800   -0.95391700
 O                  2.60106900    1.31884600   -1.88256100
 C                  3.52429600    2.40378500   -1.90830500
 H                  2.95992400    3.26254600   -2.27110600
 H                  3.91562400    2.60338900   -0.90867200
 H                  4.35654000    2.18535700   -2.58328400
 C                  3.22467200   -2.83829700   -0.24175100
 O                  4.07354500   -3.45484700   -1.09861400
 O                  3.32573200   -2.94293900    0.97100200
 C                  5.13327100   -4.17232100   -0.47855800
 H                  5.71197400   -4.61040000   -1.29329700
 H                  5.76963100   -3.50694400    0.11196900
 H                  4.75072300   -4.96325400    0.17318100
 H                 -0.39029100   -1.69193800    1.69125700
 H                 -4.17863600    0.75936500   -0.04199500
 C                 -0.94638500    3.63062000   -2.00555100
 H                 -1.86592000    3.72890500   -2.59189700
 H                 -0.24780200    4.40322000   -2.34532500
 H                 -0.50238300    2.65497100   -2.22503900
 C                 -1.88717300    5.13097800   -0.19331200
 H                 -2.12380100    5.22129700    0.87164000
 H                 -1.22192300    5.95899700   -0.46053300
 H                 -2.81572100    5.25594400   -0.75976400
 C                  2.50236400    0.02409100    2.39781300
 H                  2.31822200   -0.34480600    1.38737900
 H                  3.48706700    0.50311900    2.40550100
 H                  2.54976700   -0.84868000    3.05513200
 C                  1.62733700    1.42883200    4.31597600
 H                  0.83196800    2.09891000    4.65891000
 H                  1.64786600    0.55762100    4.97840700
 H                  2.58152400    1.95444200    4.43008800
 C                  0.04148700   -3.75623500    1.51024600
 H                 -0.35271300   -4.73695900    1.80052400
 H                  0.29056500   -3.77529600    0.44550700
 H                  0.97710400   -3.59520000    2.05137900
 C                 -1.39777500   -2.68687100    3.29175500
 H                 -0.52972600   -2.67555100    3.95904000
 H                 -2.03578500   -1.83656100    3.55398100
 H                 -1.96293800   -3.60547600    3.48580800
 C                 -3.82860200    0.43481000   -2.12353000
 H                 -4.07139700   -0.28502100   -2.91283900
 H                 -4.21013900    1.41556700   -2.42745800
 H                 -2.73829100    0.49812000   -2.05346900
 C                 -5.97909500   -0.01120900   -0.87248800
 H                 -6.33724800   -0.65012200   -1.68619400
 H                 -6.43100100   -0.36455400    0.05953400
 H                 -6.35091400    0.99938600   -1.06891300
 C                  0.72678100   -0.64406200   -3.00128400
 H                  1.67397700   -0.47017400   -3.50642200
 H                  0.40866400   -1.67459500   -3.16762400
 H                  0.00463500    0.06478700   -3.43325800

86
1_Me_P_E
# Electronic energy = -1868.557291 a.u,
# Free energy = -1867.904742 a.u.
 Au                 0.47505900   -0.02518900    0.04456500
 C                  3.48105500    0.56519300   -0.02763800
 C                  2.50217600   -0.35689800    0.07244300
 C                 -1.54878800    0.24684400    0.03698800
 N                 -2.23481100    1.41160100    0.02816400
 N                 -2.50354400   -0.70986400    0.06581600
 C                 -3.60057300    1.18952500    0.05257800
 C                 -1.59234000    2.69463000   -0.02919900
 C                 -3.77045100   -0.15389100    0.07731700
 C                 -2.20245300   -2.11436200    0.05785000
 H                 -4.31100100    2.00022900    0.04961900
 C                 -1.24349400    3.32189400    1.17369200
 C                 -1.29076700    3.22875100   -1.28912000
 H                 -4.66066000   -0.76126400    0.09914400
 C                 -2.07834100   -2.75795500   -1.18058600
 C                 -1.98848400   -2.75928000    1.28243700
 C                 -0.58480200    4.54910900    1.08715600
 C                 -1.51271000    2.68599300    2.52788200
 C                 -0.63121800    4.45803100   -1.32121200
 C                 -1.60946000    2.49249500   -2.58081100
 C                 -1.75277700   -4.11452800   -1.16626900
 C                 -2.23410300   -2.01703100   -2.49917200
 C                 -1.66716800   -4.11667300    1.24256600
 C                 -2.05501200   -2.02513300    2.61150200
 H                 -0.29129800    5.06272900    1.99765900
 C                 -0.28442700    5.11314100   -0.14622700
 H                 -2.09900600    1.77668200    2.36657800
 H                 -0.37354700    4.90086000   -2.27861600
 H                 -2.19016000    1.59951800   -2.33148000
 H                 -1.63942100   -4.64638300   -2.10614700
 C                 -1.55407500   -4.78865700    0.03234000
 H                 -1.48805600   -4.64909300    2.17182700
 H                  0.23480400    6.06542500   -0.19216700
 H                 -1.29672700   -5.84335300    0.02257400
 C                  4.90461200    0.12706300   -0.01580000
 O                  5.30220600   -1.01989700    0.03638000
 O                  5.75390800    1.17269100   -0.07638000
 C                  7.13705800    0.83519300   -0.07102900
 H                  7.67569900    1.78200400   -0.12276300
 H                  7.40579400    0.29950600    0.84340200
 H                  7.39125100    0.21087800   -0.93194700
 C                  2.79383500   -1.80358900    0.26441100
 O                  2.83003500   -2.46619700   -0.90746000
 O                  2.83472600   -2.36340800    1.34069000
 C                  2.96837700   -3.87719400   -0.79593400
 H                  2.97849900   -4.25783800   -1.81828800
 H                  3.90142300   -4.13952500   -0.29033900
 H                  2.12831400   -4.31002400   -0.24453800
 H                 -2.32050200   -0.98274800    2.41257000
 H                 -2.55770300   -0.99507500   -2.28075000
 C                 -0.31933700    2.02074500   -3.26449100
 H                 -0.55346300    1.44901100   -4.16847600
 H                  0.30664700    2.87081100   -3.55693100
 H                  0.27044500    1.38247100   -2.59864900
 C                 -2.46460900    3.34361900   -3.52632100
 H                 -3.38880200    3.67292300   -3.04082800
 H                 -1.92661500    4.23527100   -3.86500400
 H                 -2.73498700    2.76487800   -4.41545200
 C                 -0.19766300    2.26827100    3.19913700
 H                  0.37381100    1.58629900    2.56094100
 H                  0.43285500    3.13861400    3.41114300
 H                 -0.39863200    1.75936000    4.14758700
 C                 -2.33629200    3.60632100    3.43603100
 H                 -3.27808500    3.89826300    2.96046600
 H                 -2.57317900    3.09649100    4.37543000
 H                 -1.78858500    4.52089100    3.68703100
 C                 -0.68536900   -2.02286600    3.30207900
 H                 -0.37393300   -3.03694700    3.57407600
 H                  0.08826600   -1.60183400    2.65292100
 H                 -0.72468700   -1.42712500    4.22005100
 C                 -3.14130700   -2.61033700    3.52159300
 H                 -3.20663100   -2.03722100    4.45220000
 H                 -4.12316300   -2.58674900    3.03765300
 H                 -2.92278100   -3.65014200    3.78756600
 C                 -0.88661800   -1.92198200   -3.22652400
 H                 -0.51020800   -2.91558300   -3.49318700
 H                 -0.99156100   -1.34367300   -4.15050000
 H                 -0.13233600   -1.43592600   -2.59989900
 C                 -3.30710600   -2.65484700   -3.38889900
 H                 -3.02790800   -3.66877300   -3.69442900
 H                 -4.27061100   -2.71308400   -2.87251100
 H                 -3.44442000   -2.06288800   -4.29964600
 C                  3.22156700    2.04632900   -0.15531100
 H                  3.64666600    2.44915200   -1.08095900
 H                  2.14700100    2.24531600   -0.15392000
 H                  3.67543000    2.60236700    0.67191600

86
TS1_Me_P_Z
# Electronic energy = -1868.418779 a.u,
# Free energy = -1867.767918 a.u.
# Imaginary frequency = -359.47
 Au                -0.11992800    0.47032500   -0.79833500
 C                  1.49443100    1.82300700   -1.70445100
 C                  1.83086000    2.87597100   -1.03988300
 C                 -0.48801200   -0.85149000    0.70752000
 N                 -1.71494700   -1.14396500    1.19766800
 N                  0.36223700   -1.60566100    1.43867800
 C                 -1.63559300   -2.06509900    2.22599900
 C                 -2.93653300   -0.67525800    0.60268700
 C                 -0.32399800   -2.36061800    2.37515500
 C                  1.77926400   -1.70134200    1.21965900
 H                 -2.51298300   -2.42291000    2.73967500
 C                 -3.47135500    0.54994000    1.01731200
 C                 -3.51035400   -1.46397000   -0.40599400
 H                  0.18609200   -3.02703300    3.05144700
 C                  2.23399500   -2.50961700    0.16652700
 C                  2.63946200   -1.01383900    2.08580100
 C                 -4.64500500    0.97703200    0.39292400
 C                 -2.81032100    1.41337200    2.07822300
 C                 -4.67759300   -0.98799300   -1.00274400
 C                 -2.87613500   -2.76338100   -0.88041400
 C                  3.61512500   -2.64108400    0.01493200
 C                  1.29066300   -3.24983400   -0.76988300
 C                  4.01155500   -1.19100100    1.89786400
 C                  2.13164800   -0.07597800    3.16852800
 H                 -5.08981800    1.92280300    0.68753500
 C                 -5.24167400    0.21838100   -0.60511100
 H                 -1.89279300    0.91480000    2.40260200
 H                 -5.14599600   -1.56315100   -1.79558200
 H                 -2.06959000   -3.02527500   -0.18932700
 H                  4.00632900   -3.25845200   -0.78760600
 C                  4.49456500   -2.00258100    0.87991200
 H                  0.26616000   -2.94403600   -0.54133500
 H                  4.70951700   -0.67468300    2.54991700
 H                  1.03945900   -0.12922600    3.18564000
 H                 -6.14945800    0.57309400   -1.08333800
 H                  5.56522200   -2.12599500    0.74860900
 C                  1.06587000    3.78870900   -0.24996300
 O                  0.82441800    3.65322900    0.94186800
 O                  0.66476100    4.87369200   -0.95166200
 C                  2.27107300    0.93236200   -2.61211600
 O                  3.53158100    0.63376600   -2.27004200
 O                  1.83613800    0.47638000   -3.64783000
 C                  4.07794400    0.92566700   -0.98355200
 H                  4.29649900    1.98951300   -0.88161600
 H                  3.40182500    0.61741700   -0.18374100
 H                  4.99829300    0.34209800   -0.93138800
 C                 -0.07518200    5.83442000   -0.20574600
 H                 -0.29275900    6.64601100   -0.90115900
 H                 -1.00952900    5.40809900    0.17183000
 H                  0.50556300    6.21262300    0.64003800
 C                 -2.40658800    2.77699500    1.50357600
 H                 -1.75248000    2.66009000    0.63511400
 H                 -3.28563500    3.35682600    1.20029700
 H                 -1.85559000    3.35663200    2.24923800
 C                 -3.71265200    1.56822400    3.30838500
 H                 -3.97598200    0.59509100    3.73555100
 H                 -3.20334100    2.15262400    4.08130400
 H                 -4.64406700    2.08760700    3.05762400
 C                  2.51136300    1.37446200    2.84377800
 H                  3.59921000    1.49486600    2.78786200
 H                  2.07680000    1.71036200    1.89798800
 H                  2.14148800    2.04574800    3.62572500
 C                  2.63263700   -0.49025800    4.55736200
 H                  2.19426900    0.15620800    5.32427200
 H                  2.36338900   -1.52555600    4.79101400
 H                  3.72146200   -0.40196400    4.63599000
 C                  1.37533500   -4.76462100   -0.54308800
 H                  1.15963200   -5.02555400    0.49811200
 H                  0.65239700   -5.28458200   -1.18052700
 H                  2.37210200   -5.14853200   -0.78616400
 C                  1.54808100   -2.88912900   -2.23667300
 H                  1.45819700   -1.81368600   -2.41213900
 H                  2.54780600   -3.19598200   -2.56112800
 H                  0.82278000   -3.39634000   -2.88084400
 C                 -3.87251900   -3.92809500   -0.86766200
 H                 -3.36248200   -4.86109300   -1.12801600
 H                 -4.32754200   -4.05340500    0.11989800
 H                 -4.67868300   -3.78181200   -1.59398100
 C                 -2.24514100   -2.58559200   -2.26761200
 H                 -3.00106100   -2.31813500   -3.01384900
 H                 -1.48554100   -1.79741600   -2.26106900
 H                 -1.76780300   -3.51680300   -2.59077100
 C                 -0.47425600    1.83329100   -2.47908900
 H                 -1.31611700    1.17318100   -2.74846700
 H                 -0.84776100    2.77595200   -2.07633200
 H                  0.06484700    2.00882700   -3.40654400

86
TS1_Me_P_Z_SE2
# Electronic energy = -1868.405353 a.u,
# Free energy = -1867.758149 a.u.
# Imaginary frequency = -605.58
 Au                 0.24289700   -0.11979600   -0.55736300
 C                  4.20241900   -0.54576100   -1.06221600
 C                  4.71466000   -1.07189400   -0.02086900
 C                 -1.59864000    0.34180900    0.17313400
 N                 -1.99639900    1.51552300    0.71373700
 N                 -2.68445900   -0.45885400    0.25814200
 C                 -3.31323600    1.45177400    1.13367100
 C                 -1.11704100    2.63747600    0.89133800
 C                 -3.74880600    0.20276500    0.84524200
 C                 -2.68058500   -1.83743000   -0.14440900
 H                 -3.80657600    2.29288500    1.59296500
 C                 -0.33767600    2.68498000    2.05518200
 C                 -1.04221200    3.59968900   -0.12339900
 H                 -4.70232200   -0.27594100    0.99852100
 C                 -3.05229700   -2.15450900   -1.45684000
 C                 -2.25825700   -2.79486600    0.78802800
 C                  0.53684800    3.76297200    2.19466200
 C                 -0.40202500    1.60561300    3.12453500
 C                 -0.14940700    4.65589200    0.06307900
 C                 -1.84900300    3.48693000   -1.40675900
 C                 -3.00424300   -3.49924700   -1.82680400
 C                 -3.44362500   -1.08872500   -2.46767900
 C                 -2.22857700   -4.12516400    0.36841900
 C                 -1.81501100   -2.42228100    2.19441100
 H                  1.16210500    3.83147600    3.07983900
 C                  0.63002900    4.73843100    1.20997400
 H                 -1.15601500    0.87096800    2.82701700
 H                 -0.05223500    5.41529500   -0.70671700
 H                 -2.55872800    2.66239700   -1.29181200
 H                 -3.27437500   -3.78500300   -2.83888100
 C                 -2.59883100   -4.47430900   -0.92420500
 H                 -3.51900500   -0.13189700   -1.94313500
 H                 -1.89875800   -4.89551400    1.05894100
 H                 -1.95426200   -1.34498900    2.32418100
 H                  1.32408500    5.56407300    1.33226400
 H                 -2.56156800   -5.51411400   -1.23379500
 C                  4.12552900   -1.76370000    1.08946300
 O                  3.76427700   -2.92836500    1.07768300
 O                  4.03434000   -0.97689700    2.18591700
 C                  4.64030600    0.33112200   -2.16889800
 O                  5.88462200    0.17075500   -2.64388100
 O                  3.94842700    1.20437300   -2.64164600
 C                  6.73296900   -0.90899200   -2.25417800
 H                  7.07890200   -0.78833700   -1.22630600
 H                  6.22658200   -1.87225400   -2.35161100
 H                  7.57797300   -0.86628500   -2.94351500
 C                  3.46540000   -1.60548300    3.32961800
 H                  3.45929300   -0.84674000    4.11301000
 H                  2.44599400   -1.94645500    3.12858300
 H                  4.06584400   -2.46291500    3.64674600
 C                  0.93323400    0.85932300    3.23882900
 H                  1.22377500    0.41626600    2.28121800
 H                  1.74063200    1.52804800    3.55577900
 H                  0.85299600    0.05583600    3.97839200
 C                 -0.83639800    2.18355500    4.47656500
 H                 -1.80026200    2.69663400    4.39869100
 H                 -0.93575200    1.38373900    5.21768500
 H                 -0.10388900    2.90193200    4.85970900
 C                 -0.32232900   -2.71316100    2.39670500
 H                 -0.10541500   -3.78259000    2.30505400
 H                  0.28792900   -2.18502600    1.65713200
 H                 -0.00884600   -2.39234400    3.39598800
 C                 -2.66978100   -3.12248300    3.25729300
 H                 -2.37603300   -2.79090100    4.25857000
 H                 -3.73307300   -2.89934600    3.12334500
 H                 -2.54723800   -4.21001900    3.21975900
 C                 -4.81229200   -1.37073900   -3.09786600
 H                 -5.58972300   -1.47322000   -2.33412200
 H                 -5.09661600   -0.55029500   -3.76456200
 H                 -4.80302800   -2.28955200   -3.69342800
 C                 -2.35516300   -0.93862500   -3.53872700
 H                 -1.38464700   -0.71056100   -3.08600600
 H                 -2.24566800   -1.85956700   -4.12162800
 H                 -2.60807200   -0.12855200   -4.23071500
 C                 -2.66552400    4.75410800   -1.68477200
 H                 -3.28954600    4.61301600   -2.57313100
 H                 -3.32162400    4.99915800   -0.84348800
 H                 -2.02030200    5.61889000   -1.87118600
 C                 -0.93261300    3.14188900   -2.58821600
 H                 -0.20896200    3.94263100   -2.77415300
 H                 -0.36979800    2.22248700   -2.39692700
 H                 -1.52150000    2.99950200   -3.50044400
 C                  2.20162600   -0.63120000   -1.27809700
 H                  2.15980600   -0.56965700   -2.36070600
 H                  2.27046800   -1.62619900   -0.84803700
 H                  2.50455200    0.27273900   -0.73246800

86
1_Me_P_Z
# Electronic energy = -1868.550398 a.u,
# Free energy = -1867.897581 a.u.
 Au                -0.00072000    0.70724800   -0.11251900
 C                  1.29708300    3.35095800   -0.89351600
 C                  0.28161500    2.73837500   -0.26077900
 C                 -0.28223700   -1.31011500    0.05030100
 N                 -1.44139500   -1.99172800   -0.08780300
 N                  0.63613100   -2.25857300    0.34430800
 C                 -1.25526800   -3.34706900    0.11922900
 C                 -2.69441500   -1.35806500   -0.38903800
 C                  0.05941600   -3.51615700    0.39442100
 C                  2.01204000   -1.96047400    0.62964800
 H                 -2.06763500   -4.05211200    0.04914600
 C                 -3.47242700   -0.88434500    0.67564100
 C                 -3.05431200   -1.19837600   -1.73328100
 H                  0.63546800   -4.39933000    0.61810500
 C                  2.93354900   -1.97073400   -0.42627400
 C                  2.35641600   -1.63409400    1.94841800
 C                 -4.67806400   -0.25841700    0.35720200
 C                 -3.02225100   -0.99268000    2.12401700
 C                 -4.26839200   -0.56358900   -1.99849300
 C                 -2.14728600   -1.63517400   -2.87234700
 C                  4.25380400   -1.63619400   -0.12189000
 C                  2.51681500   -2.28244500   -1.85549800
 C                  3.69264700   -1.32095100    2.20187400
 C                  1.33021200   -1.58098500    3.06965700
 H                 -5.30712100    0.12561900    1.15489300
 C                 -5.07484100   -0.10400000   -0.96510800
 H                 -2.06813400   -1.52719600    2.14634800
 H                 -4.57828100   -0.41261600   -3.02808800
 H                 -1.29382100   -2.16890700   -2.44447800
 H                  4.99524300   -1.61318200   -0.91364100
 C                  4.63117200   -1.32233500    1.17788800
 H                  1.54902100   -2.79314400   -1.81953900
 H                  3.99823500   -1.06197500    3.21129400
 H                  0.36844200   -1.91593200    2.67063100
 H                 -6.01293900    0.39268600   -1.19283400
 H                  5.66472900   -1.06749000    1.39195300
 C                 -0.78409600    3.56990500    0.35588200
 O                 -1.52265900    4.34663800   -0.21514100
 O                 -0.89934600    3.31998200    1.68118600
 C                  2.30939300    2.52794900   -1.64621200
 O                  3.29439400    1.90242500   -0.97230100
 O                  2.30305300    2.44694100   -2.85333700
 C                  3.37578500    1.96876400    0.44890400
 H                  3.15163000    2.96970600    0.82674300
 H                  2.69319300    1.25058900    0.91106800
 H                  4.40478400    1.70658800    0.69880300
 C                 -1.97282200    3.98331800    2.33878200
 H                 -1.95153900    3.63401500    3.37181100
 H                 -1.84378400    5.06913900    2.30930800
 H                 -2.93059300    3.73066600    1.87578000
 C                 -2.77603900    0.39910300    2.72210300
 H                 -2.04948600    0.96334800    2.12906900
 H                 -3.70383400    0.98041900    2.76512100
 H                 -2.38973500    0.31103200    3.74315700
 C                 -4.01786700   -1.79797900    2.96662600
 H                 -4.17244600   -2.79888700    2.55105900
 H                 -3.64675100   -1.90861400    3.99080300
 H                 -4.99304000   -1.30222100    3.01917000
 C                  1.13898700   -0.14205000    3.56563900
 H                  2.06611800    0.25795500    3.99096800
 H                  0.82665900    0.51853000    2.75065700
 H                  0.37082100   -0.10634700    4.34520100
 C                  1.69977000   -2.52527000    4.21946100
 H                  0.91315300   -2.52031800    4.98096300
 H                  1.82392600   -3.55364500    3.86551900
 H                  2.63275300   -2.22265300    4.70672400
 C                  3.49868600   -3.22716200   -2.55759800
 H                  3.67967800   -4.13276400   -1.96971900
 H                  3.09400300   -3.52751900   -3.52923200
 H                  4.46388100   -2.74590500   -2.74588000
 C                  2.32886600   -0.98683000   -2.65667300
 H                  1.55319200   -0.35476500   -2.21548700
 H                  3.24891300   -0.39626200   -2.68257800
 H                  2.03682700   -1.21432900   -3.68725100
 C                 -2.85538300   -2.59999400   -3.83019600
 H                 -2.15853500   -2.94673800   -4.60006700
 H                 -3.24132800   -3.47719000   -3.30084600
 H                 -3.69609000   -2.11829100   -4.34064700
 C                 -1.59349000   -0.41218000   -3.61564000
 H                 -2.39703100    0.15299200   -4.10020900
 H                 -1.07308800    0.26639200   -2.93231000
 H                 -0.88622300   -0.72392800   -4.39089700
 C                  1.53031300    4.83510700   -1.03537200
 H                  1.49531600    5.11732900   -2.09313300
 H                  0.77790600    5.41794900   -0.50274300
 H                  2.52346300    5.11402400   -0.66114800

69
2_Cl_R
# Electronic energy = -1757.147224 a.u,
# Free energy = -1756.615304 a.u.
 Au                -0.00437100   -0.09250900    1.40686500
 C                  0.00151100   -0.03190800   -0.59649700
 N                  1.08965300   -0.01235300   -1.36988700
 C                  0.77057600    0.11470700   -2.79904700
 C                 -0.75848100   -0.02937300   -2.80741900
 N                 -1.08238600   -0.00763900   -1.37442600
 C                  2.43033400    0.06303200   -0.88257700
 C                  2.96808300    1.32093400   -0.56777500
 C                  4.28058200    1.36429900   -0.09376300
 H                  4.72343600    2.32210400    0.16404300
 C                  5.02231900    0.19930900    0.06207200
 H                  6.03946100    0.25262600    0.43850200
 C                  4.46541500   -1.03462100   -0.25429600
 H                  5.05066300   -1.93879500   -0.11487300
 C                  3.15927800   -1.12726800   -0.73791400
 C                 -2.42729900    0.00291300   -0.89414700
 C                 -3.07601500   -1.21808100   -0.65736800
 C                 -4.38582200   -1.17368900   -0.17568300
 H                 -4.91205900   -2.10205100    0.02742200
 C                 -5.01887000    0.04136500    0.05814000
 H                 -6.03561900    0.05630900    0.43906000
 C                 -4.35489200    1.23808600   -0.18777100
 H                 -4.85769700    2.18045700    0.00924300
 C                 -3.04601200    1.24348100   -0.67267300
 H                  1.27483300   -0.66691500   -3.37159000
 H                 -1.09084200   -0.97528200   -3.24649700
 C                 -2.31281600    2.55481500   -0.90671600
 H                 -1.36662200    2.32688700   -1.40670700
 C                 -3.10018400    3.49978300   -1.82140500
 H                 -3.34906900    3.01825000   -2.77259400
 H                 -4.03480900    3.82804700   -1.35434300
 H                 -2.50746300    4.39477600   -2.03739000
 C                 -1.97070800    3.23063400    0.42760700
 H                 -1.40588100    4.15306100    0.25541300
 H                 -2.88033600    3.48895600    0.98111900
 H                 -1.36694700    2.57133000    1.06056800
 C                 -2.38436900   -2.55266000   -0.88195900
 H                 -1.39095300   -2.35293100   -1.29377200
 C                 -3.14183800   -3.41596100   -1.89791800
 H                 -2.59102400   -4.34190600   -2.09373200
 H                 -4.13451200   -3.69193500   -1.52588800
 H                 -3.27287600   -2.88942700   -2.84889000
 C                 -2.18615400   -3.29954500    0.44312900
 H                 -3.14774600   -3.55538400    0.90134600
 H                 -1.63313400   -4.23008800    0.27667000
 H                 -1.62248600   -2.69089300    1.15840900
 C                  2.16403500    2.60406800   -0.70707800
 H                  1.17146600    2.34634100   -1.08824900
 C                  2.54081800   -2.48160300   -1.04375500
 H                  1.58700100   -2.30692500   -1.55027900
 C                  3.41457300   -3.31941100   -1.98383100
 H                  3.63519100   -2.77843300   -2.90976800
 H                  4.36681400   -3.59161400   -1.51634700
 H                  2.89923900   -4.24900600   -2.24691600
 C                  2.23637800   -3.23901600    0.25573300
 H                  1.74007500   -4.19078600    0.03775700
 H                  3.15746800   -3.45468500    0.80854100
 H                  1.58079200   -2.65302400    0.90919100
 C                  1.96365600    3.28179800    0.65419800
 H                  1.33457900    4.17165100    0.54723200
 H                  1.47934000    2.60385200    1.36492600
 H                  2.91998200    3.59664300    1.08577500
 C                  2.81168800    3.56249200   -1.71388700
 H                  2.18651100    4.45151900   -1.84787600
 H                  3.79636600    3.89598600   -1.36831700
 H                  2.94166200    3.08597000   -2.69105100
 H                 -1.26095300    0.79312800   -3.32151500
 H                  1.10433300    1.09107100   -3.16475400
 Cl                -0.01343900   -0.17130800    3.74527000

86
TS2_Cl_P_Me_Z
# Electronic energy = -2104.724289 a.u,
# Free energy = -2104.061567 a.u.
# Imaginary frequency = -154.54
 Au                 0.09280400   -0.62786000   -0.41409100
 C                 -0.66604100    1.04045600    0.45057500
 N                 -1.89799800    1.23689700    0.92431300
 C                 -1.99382400    2.46327400    1.73208600
 C                 -0.69893700    3.19168800    1.35626800
 N                  0.08059300    2.11281900    0.73376700
 C                 -2.94847300    0.26907500    0.87265200
 C                 -3.92668200    0.41652200   -0.12508600
 C                 -4.94691200   -0.53259200   -0.17714400
 H                 -5.71607100   -0.45810600   -0.93889000
 C                 -4.98491200   -1.58612000    0.73148200
 H                 -5.78396700   -2.31909700    0.67303600
 C                 -4.00860600   -1.70522300    1.71165600
 H                 -4.05192500   -2.53172900    2.41526000
 C                 -2.96764900   -0.77846200    1.80391200
 C                  1.42044900    2.29809000    0.27270000
 C                  2.47747900    1.99091800    1.14374100
 C                  3.77968000    2.16509600    0.67289600
 H                  4.61908100    1.91741700    1.31571500
 C                  4.01664200    2.63158100   -0.61508600
 H                  5.03676500    2.76038800   -0.96471100
 C                  2.95309000    2.92134300   -1.46162900
 H                  3.14918800    3.27295200   -2.47063300
 C                  1.63260500    2.75863700   -1.03657700
 H                 -2.02838300    2.19424000    2.79384300
 H                 -0.17110600    3.59937900    2.22038800
 C                  0.67885600   -3.25212900   -1.67057500
 C                  1.22339800   -2.27940000   -1.07228400
 C                  0.48517500    3.04457600   -1.99286200
 C                  2.22837200    1.42311800    2.53136800
 H                  1.16170900    1.53206000    2.74998300
 C                 -3.83933600    1.55147300   -1.13541100
 H                 -3.29299000    2.37385800   -0.66220700
 C                 -1.91440800   -0.91903200    2.89200600
 H                 -1.17204800   -0.12747700    2.75440800
 C                  2.65405000   -2.22381500   -0.64955900
 C                  3.19227200   -3.25355400    0.12940300
 C                  3.45503800   -1.12716100   -0.98694900
 C                  4.51541400   -3.18826500    0.55861800
 H                  2.56632400   -4.09466200    0.41146000
 C                  4.78134500   -1.07805600   -0.57080300
 H                  3.03598500   -0.31041400   -1.56704300
 C                  5.31597200   -2.10422300    0.20642900
 H                  4.91970500   -3.98985300    1.16943000
 H                  5.39330000   -0.22379100   -0.84339200
 H                  6.34766000   -2.05571700    0.54073100
 C                  0.55790900   -4.52339200   -2.35597200
 H                  1.58493900   -4.92203200   -2.35337900
 H                 -0.09356100   -5.22174100   -1.82907500
 H                  0.22928500   -4.41008500   -3.39002800
 H                 -0.86373000    3.99380500    0.62780100
 H                 -2.89379600    3.02711100    1.48069600
 H                 -0.45567600    2.84921900   -1.47010400
 C                 -2.53349600   -0.73210300    4.28317700
 H                 -1.75775400   -0.77732200    5.05497600
 H                 -3.04193100    0.23413700    4.36620100
 H                 -3.26660300   -1.51728900    4.49859700
 C                 -1.17196300   -2.25705900    2.79177000
 H                 -1.84228300   -3.10193300    2.98306100
 H                 -0.73650400   -2.39074100    1.79580800
 H                 -0.36260800   -2.29674100    3.52863300
 C                  3.00196400    2.17933000    3.61684400
 H                  2.78319300    3.25175000    3.58831900
 H                  2.72547100    1.80172300    4.60672400
 H                  4.08416900    2.05172000    3.50721200
 C                  2.55085900   -0.07780100    2.56132700
 H                  1.94252600   -0.62466300    1.83339600
 H                  3.60430400   -0.26022800    2.32165900
 H                  2.35004300   -0.49176800    3.55550900
 C                  0.53218500    2.10336300   -3.20318700
 H                 -0.32406500    2.28471000   -3.86090100
 H                  1.44499500    2.25550500   -3.78953000
 H                  0.50107600    1.05470400   -2.88742900
 C                  0.47289300    4.51380800   -2.43159100
 H                  0.42547900    5.18640000   -1.56892200
 H                  1.37087100    4.76568900   -3.00635200
 H                 -0.39644300    4.71210500   -3.06724100
 C                 -5.20855400    2.09594100   -1.55202800
 H                 -5.81665600    2.36598500   -0.68260800
 H                 -5.07904300    2.99171700   -2.16802700
 H                 -5.77049200    1.37035300   -2.14927900
 C                 -3.02854800    1.12060700   -2.36609300
 H                 -2.03233500    0.76536000   -2.08557100
 H                 -3.53447800    0.30631100   -2.89598900
 H                 -2.91412900    1.96111400   -3.05981700
 Cl                -1.94182200   -2.82143800   -1.96891500

86
2_Cl_P_Me_Z
# Electronic energy = -2104.759347 a.u,
# Free energy = -2104.095859 a.u.
 Au                 0.09527100   -0.61439000   -0.34169400
 C                 -0.79543700    1.11148400    0.29798800
 N                 -2.05804200    1.28788500    0.69692900
 C                 -2.29211200    2.61617000    1.28243500
 C                 -0.98864300    3.35478200    0.94127300
 N                 -0.13449300    2.26188800    0.45794000
 C                 -3.01631200    0.23122200    0.77474300
 C                 -3.91693900    0.06823100   -0.28994500
 C                 -4.82507200   -0.98878200   -0.21708500
 H                 -5.52655400   -1.15279400   -1.02908600
 C                 -4.83652400   -1.84408400    0.87998600
 H                 -5.54842800   -2.66327100    0.91850200
 C                 -3.93907400   -1.65792500    1.92420200
 H                 -3.95448000   -2.33479000    2.77385800
 C                 -3.00893500   -0.61655700    1.89305500
 C                  1.22994500    2.44951400    0.07669900
 C                  2.23457300    2.22032200    1.03018200
 C                  3.56186100    2.38066100    0.62862900
 H                  4.36158800    2.19221100    1.33900100
 C                  3.87412900    2.75952200   -0.67156700
 H                  4.91280100    2.87692300   -0.96630500
 C                  2.86211900    2.97373700   -1.60008800
 H                  3.11744600    3.25190300   -2.61868400
 C                  1.52033100    2.81978300   -1.24595300
 H                 -2.44864700    2.51880500    2.36222600
 H                 -0.53495100    3.84040800    1.80812700
 C                  0.79824400   -3.38954500   -1.49093900
 C                  1.19194600   -2.28284100   -0.85427300
 C                  0.42992000    3.00070100   -2.28985000
 C                  1.91327900    1.75836100    2.44219800
 H                  0.82605800    1.78323200    2.56376500
 C                 -3.85957500    0.97276300   -1.51098600
 H                 -3.33032300    1.88626900   -1.22263100
 C                 -2.02359700   -0.44019300    3.03813600
 H                 -1.37936900    0.41272200    2.80617600
 C                  2.60088700   -2.19582600   -0.36552100
 C                  3.07679200   -3.05574600    0.63419900
 C                  3.45207000   -1.17553700   -0.81728700
 C                  4.35901000   -2.90683600    1.15887300
 H                  2.42403900   -3.83807700    1.01222200
 C                  4.73608100   -1.03309800   -0.30198200
 H                  3.09182200   -0.47683300   -1.56813200
 C                  5.19666900   -1.89676100    0.69158600
 H                  4.70216700   -3.58191600    1.93790100
 H                  5.37489400   -0.23514400   -0.66969000
 H                  6.19524900   -1.77859900    1.10160500
 C                  1.57489600   -4.60639600   -1.89763600
 H                  2.62957500   -4.48448400   -1.64195100
 H                  1.19893200   -5.50526700   -1.39595800
 H                  1.49780600   -4.77533300   -2.97742000
 H                 -1.12259600    4.09987200    0.14965100
 H                 -3.17511000    3.08248000    0.84010300
 H                 -0.53776100    2.86985700   -1.79736600
 C                 -2.75046900   -0.12684400    4.35185500
 H                 -2.02643100    0.05744800    5.15258200
 H                 -3.38476500    0.76040400    4.25439600
 H                 -3.38685000   -0.96273300    4.66273000
 C                 -1.11277400   -1.66538000    3.18641700
 H                 -1.68715500   -2.55824000    3.45664600
 H                 -0.58028100   -1.87386500    2.25228400
 H                 -0.37032300   -1.49301700    3.97279400
 C                  2.51955400    2.68826600    3.49958100
 H                  2.19980700    3.72478900    3.35032500
 H                  2.20577800    2.37602800    4.50123400
 H                  3.61441200    2.66592700    3.47454100
 C                  2.36490600    0.30665100    2.65436700
 H                  1.88625200   -0.36377100    1.93352400
 H                  3.44915000    0.20755200    2.53303500
 H                  2.10438200   -0.02955200    3.66386000
 C                  0.53435200    1.92222400   -3.37620200
 H                 -0.28640700    2.02231600   -4.09429300
 H                  1.47719600    2.00713400   -3.92795500
 H                  0.48665200    0.91881100   -2.93916300
 C                  0.45269200    4.40783500   -2.89820700
 H                  0.36655900    5.17758800   -2.12433200
 H                  1.37991800    4.58969500   -3.45258800
 H                 -0.38130600    4.53200100   -3.59692700
 C                 -5.24619900    1.38600800   -2.01417400
 H                 -5.84757700    1.82856700   -1.21351200
 H                 -5.14603700    2.12713100   -2.81385800
 H                 -5.80092500    0.53633700   -2.42608800
 C                 -3.04446400    0.30663100   -2.62887600
 H                 -2.03550500    0.05234000   -2.28738000
 H                 -3.52809200   -0.61924600   -2.96063000
 H                 -2.95912300    0.97493500   -3.49269200
 Cl                -0.92182100   -3.53373200   -2.01116100

86
TS2_Cl_P_Me_E
# Electronic energy = -2104.741217 a.u,
# Free energy = -2104.081056 a.u.
# Imaginary frequency = -308.46
 Au                 0.12072100    0.58269200    0.18284600
 C                  0.83259200    3.10841700    0.94545700
 C                  1.51774500    2.14451500    0.48918800
 C                 -0.99124400   -1.06014800   -0.22139100
 N                 -2.29264400   -1.08921000   -0.51083800
 N                 -0.50479400   -2.30055700   -0.27090000
 C                 -2.80285100   -2.45984000   -0.66932800
 C                 -3.13870400    0.06115100   -0.46637000
 C                 -1.50572400   -3.28178800   -0.71448300
 C                  0.86197100   -2.63163800   -0.01546900
 H                 -3.43406100   -2.71665900    0.18815500
 C                 -3.64391300    0.48925000    0.77098500
 C                 -3.40432200    0.73863800   -1.66716300
 H                 -1.25989600   -3.62401900   -1.72525600
 C                  1.80148500   -2.52466300   -1.05227400
 C                  1.21630400   -3.01949200    1.28687300
 C                 -4.44073500    1.63673000    0.78306100
 C                 -3.32853300   -0.23304900    2.07185700
 C                 -4.20088300    1.88282400   -1.60433800
 C                 -2.78956100    0.28487800   -2.98195800
 C                  3.13223400   -2.82505200   -0.75426000
 C                  1.41932900   -2.06953200   -2.45132400
 C                  2.55897200   -3.30678900    1.53766700
 C                  0.19291500   -3.06184300    2.41037400
 H                 -4.84395200    1.99679500    1.72534400
 C                 -4.71573300    2.32703700   -0.39115400
 H                 -4.41370800    2.44018300   -2.51134800
 H                  3.88497100   -2.74119300   -1.53275900
 C                  3.50806800   -3.21434500    0.52549500
 H                  2.86820000   -3.59514500    2.53792700
 H                 -5.33151900    3.22088600   -0.36098000
 H                  4.54902400   -3.43869400    0.73841000
 C                  2.88894300    1.82811000    0.07438700
 C                  3.52719000    2.61240500   -0.89367600
 C                  3.54083700    0.69505900    0.57765300
 C                  4.79922500    2.27027500   -1.34232100
 H                  3.01848800    3.48305400   -1.29303800
 C                  4.81721800    0.36586000    0.13445800
 H                  3.04135200    0.06919800    1.31164400
 C                  5.44902900    1.14916700   -0.82945900
 H                  5.28351900    2.88353200   -2.09620600
 H                  5.31222500   -0.51299800    0.53586100
 H                  6.44110600    0.88491400   -1.18271700
 C                 -0.41049900    3.76664400    1.37132700
 H                 -0.57935600    4.67655700    0.79256400
 H                 -1.24816800    3.08336800    1.20015400
 H                 -0.37128200    4.02328500    2.43192900
 H                 -1.52293100   -4.14245600   -0.04277100
 H                 -3.39438100   -2.54638600   -1.58278600
 H                 -2.69919100   -1.09759100    1.84039500
 H                  0.34383400   -1.86890300   -2.46222600
 H                 -2.43900900   -0.74317100   -2.84980000
 H                 -0.80234500   -2.98083300    1.96315000
 C                  1.69573200   -3.16597400   -3.48748900
 H                  1.17334500   -4.09421300   -3.23401100
 H                  1.35986000   -2.84491200   -4.47908000
 H                  2.76630400   -3.38886600   -3.55339400
 C                  2.13161600   -0.76235600   -2.82316000
 H                  1.91422000    0.02717600   -2.09654600
 H                  3.21832600   -0.89437800   -2.85677100
 H                  1.80341500   -0.41925800   -3.80996900
 C                 -1.56347600    1.14483200   -3.32157700
 H                 -1.85102300    2.19228400   -3.46611500
 H                 -0.81882200    1.10837700   -2.51836400
 H                 -1.08993700    0.79151100   -4.24382600
 C                 -3.79698800    0.28083000   -4.13622700
 H                 -3.33788500   -0.15368300   -5.03011600
 H                 -4.68525900   -0.30907600   -3.88851100
 H                 -4.12320100    1.29332500   -4.39615300
 C                 -2.52949700    0.66633200    3.02398400
 H                 -1.59142100    0.99339800    2.56203100
 H                 -3.09982400    1.55921300    3.30221800
 H                 -2.28361400    0.12483000    3.94320700
 C                 -4.60386800   -0.75751800    2.74273400
 H                 -5.16820400   -1.40999000    2.06865300
 H                 -4.35134500   -1.33063300    3.64092600
 H                 -5.26185000    0.06435400    3.04522300
 C                  0.37308700   -1.85427600    3.34065700
 H                 -0.39256100   -1.85500800    4.12379900
 H                  1.35504500   -1.87839300    3.82634800
 H                  0.29567000   -0.91281500    2.78569700
 C                  0.23882600   -4.37785600    3.19387100
 H                  0.12032500   -5.24034500    2.53014600
 H                  1.18331200   -4.49479900    3.73553900
 H                 -0.56884900   -4.40286400    3.93265100
 Cl                 2.30914500    5.01976500    1.45520500

86
2_Cl_P_Me_E
# Electronic energy = -2104.761695 a.u,
# Free energy = -2104.098120 a.u.
 Au                 0.13592300    0.62319700    0.17935600
 C                  1.09701700    3.32978900    1.13555000
 C                  1.43980200    2.18421000    0.54537500
 C                 -0.98074300   -1.03465600   -0.24094400
 N                 -2.28248600   -1.08514000   -0.53598700
 N                 -0.48445300   -2.27397700   -0.29288100
 C                 -2.77721200   -2.46006500   -0.69937500
 C                 -3.14982600    0.04774700   -0.47589100
 C                 -1.47117700   -3.26712600   -0.73921500
 C                  0.88119400   -2.59748400   -0.02327200
 H                 -3.41034500   -2.72661800    0.15412500
 C                 -3.65953100    0.45286100    0.76752700
 C                 -3.44001300    0.72993100   -1.66819200
 H                 -1.21911300   -3.60846500   -1.74900400
 C                  1.83225800   -2.48917900   -1.04929500
 C                  1.22437500   -2.98654900    1.28187500
 C                 -4.48534800    1.57911500    0.79437700
 C                 -3.32565200   -0.27691900    2.05967900
 C                 -4.26579300    1.85237000   -1.59136300
 C                 -2.82198600    0.30439900   -2.99061800
 C                  3.16031400   -2.78828200   -0.73824800
 C                  1.46462600   -2.03156800   -2.45105800
 C                  2.56408100   -3.27527500    1.54592100
 C                  0.19067900   -3.02923900    2.39587700
 H                 -4.89215200    1.92022400    1.74221300
 C                 -4.78533300    2.27251200   -0.37176900
 H                 -4.49730800    2.41199300   -2.49254100
 H                  3.92090300   -2.70127400   -1.50880200
 C                  3.52373600   -3.18041000    0.54409900
 H                  2.86296700   -3.56485200    2.54908100
 H                 -5.42406100    3.14975800   -0.33017800
 H                  4.56283600   -3.40371300    0.76726700
 C                  2.81698200    1.88224100    0.07129000
 C                  3.36795300    2.56095800   -1.02467900
 C                  3.54972600    0.82605600    0.63241800
 C                  4.61123300    2.20015400   -1.53792900
 H                  2.80410000    3.36719900   -1.48570400
 C                  4.79632500    0.47167300    0.12563000
 H                  3.12443200    0.26630900    1.46161200
 C                  5.33302500    1.15496800   -0.96438400
 H                  5.01504700    2.73577400   -2.39253200
 H                  5.34326700   -0.35125000    0.57678000
 H                  6.30067500    0.87110700   -1.36728700
 C                 -0.25000200    3.77975800    1.61450800
 H                 -0.53493700    4.73048500    1.15059800
 H                 -1.00200400    3.03006500    1.35585000
 H                 -0.25754600    3.92474200    2.70084000
 H                 -1.48180100   -4.12832900   -0.06753700
 H                 -3.36363200   -2.55256200   -1.61590400
 H                 -2.66688200   -1.11641200    1.81880300
 H                  0.39075200   -1.82386100   -2.46883000
 H                 -2.43166600   -0.70988100   -2.86485800
 H                 -0.79986100   -2.94455000    1.93909800
 C                  1.74212600   -3.12954500   -3.48533800
 H                  1.21046600   -4.05420500   -3.23764200
 H                  1.41826000   -2.80580400   -4.48016300
 H                  2.81165900   -3.36065300   -3.54114700
 C                  2.18808200   -0.72857400   -2.81580100
 H                  1.97920400    0.05703800   -2.08283000
 H                  3.27343600   -0.87069600   -2.85312300
 H                  1.86038700   -0.37595100   -3.79968400
 C                 -1.63215100    1.21058300   -3.33768500
 H                 -1.96026200    2.24652000   -3.47928100
 H                 -0.88240800    1.20110700   -2.53871800
 H                 -1.15094700    0.87586000   -4.26310400
 C                 -3.84047100    0.26609700   -4.13454600
 H                 -3.37389400   -0.14355400   -5.03638200
 H                 -4.70117800   -0.36144100   -3.88156000
 H                 -4.21122000    1.26590100   -4.38408300
 C                 -2.56068500    0.63248100    3.02965900
 H                 -1.63034200    0.99301400    2.57817200
 H                 -3.15959700    1.50387100    3.31636300
 H                 -2.30556600    0.08514500    3.94306500
 C                 -4.58688600   -0.85268500    2.71539300
 H                 -5.12656500   -1.51277400    2.02847900
 H                 -4.32112300   -1.43103300    3.60652200
 H                 -5.27278000   -0.05695000    3.02610000
 C                  0.36465700   -1.82329900    3.32928600
 H                 -0.41025200   -1.82163100    4.10346000
 H                  1.34085000   -1.85204400    3.82647500
 H                  0.29791700   -0.88192700    2.77284700
 C                  0.22571600   -4.34672700    3.17746200
 H                  0.11122700   -5.20807500    2.51142200
 H                  1.16486500   -4.46722400    3.72773700
 H                 -0.58882600   -4.37112600    3.90883800
 Cl                 2.34512100    4.60059400    1.49589100

69
2_Br_R
# Electronic energy = -3871.117335 a.u,
# Free energy = -3870.585531 a.u.
 Au                -0.00137700   -0.17846400    1.18679900
 C                  0.00087500    0.06720300   -0.81237700
 N                  1.08798100    0.15676900   -1.58282900
 C                  0.76579400    0.42973200   -2.99078500
 C                 -0.75778400    0.24496900   -3.01569200
 N                 -1.08325000    0.16461100   -1.58481800
 C                  2.42816900    0.19219700   -1.09024600
 C                  2.95631200    1.41311800   -0.64215600
 C                  4.26750100    1.41421800   -0.16208200
 H                  4.70357600    2.34208700    0.19706600
 C                  5.01666800    0.24407800   -0.12884400
 H                  6.03258400    0.26369000    0.25411700
 C                  4.46947000   -0.95277900   -0.57743900
 H                  5.06122000   -1.86237200   -0.53467100
 C                  3.16512400   -1.00191900   -1.07180800
 C                 -2.42786700    0.09090000   -1.10966100
 C                 -3.03258500   -1.16639200   -0.96350000
 C                 -4.34429800   -1.20310800   -0.48609400
 H                 -4.83834100   -2.16161400   -0.35480400
 C                 -5.02039000   -0.03139600   -0.16773000
 H                 -6.03778900   -0.07996700    0.20868500
 C                 -4.39905400    1.20286500   -0.32378700
 H                 -4.93601000    2.10966300   -0.06166600
 C                 -3.09101400    1.28956900   -0.80256900
 H                  1.29120900   -0.26897000   -3.64520000
 H                 -1.06136900   -0.68181100   -3.51355900
 C                 -2.40005400    2.63743000   -0.93725400
 H                 -1.47202400    2.48365400   -1.49623700
 C                 -3.24553000    3.64876500   -1.71897100
 H                 -3.53432800    3.25457200   -2.69866000
 H                 -4.15974400    3.91605800   -1.17852000
 H                 -2.67631800    4.57069200   -1.87692200
 C                 -2.01430100    3.18772500    0.44238000
 H                 -1.48097700    4.13889300    0.33976100
 H                 -2.90484600    3.36239100    1.05646200
 H                 -1.36688600    2.48732700    0.98085800
 C                 -2.29787400   -2.45723000   -1.28737900
 H                 -1.29788600   -2.19764600   -1.64706600
 C                 -3.00366500   -3.23585100   -2.40431900
 H                 -2.42742600   -4.12913800   -2.66727300
 H                 -4.00150400   -3.56268700   -2.09191100
 H                 -3.11635200   -2.62474600   -3.30582000
 C                 -2.11945100   -3.32384500   -0.03457800
 H                 -3.08604400   -3.65383100    0.36143500
 H                 -1.52970700   -4.21591000   -0.27071700
 H                 -1.60111200   -2.77162700    0.75652900
 C                  2.14553000    2.69984800   -0.65340100
 H                  1.15027400    2.47443200   -1.04764000
 C                  2.55520300   -2.31923500   -1.52296500
 H                  1.61038300   -2.09538900   -2.02707300
 C                  3.44687400   -3.06066400   -2.52493600
 H                  3.68839900   -2.42959000   -3.38639000
 H                  4.38807300   -3.38421800   -2.06794000
 H                  2.93474700   -3.95627800   -2.89172800
 C                  2.22765000   -3.20246500   -0.31149800
 H                  1.74060400   -4.12939500   -0.63301700
 H                  3.13826400   -3.46890000    0.23651400
 H                  1.55601500   -2.68632100    0.38300500
 C                  1.95465600    3.25094700    0.76503200
 H                  1.31700300    4.14088100    0.74399800
 H                  1.48339700    2.50802800    1.41716500
 H                  2.91244300    3.53532600    1.21403100
 C                  2.78057700    3.74875500   -1.57463000
 H                  2.15302100    4.64509000   -1.61929100
 H                  3.76880600    4.05052700   -1.21061700
 H                  2.89998200    3.36441400   -2.59289600
 H                 -1.28217000    1.08296300   -3.47982200
 H                  1.07049900    1.45044700   -3.24523400
 Br                -0.00494800   -0.48046700    3.61300600

86
TS2_Br_P_Me_Z
# Electronic energy = -4218.689420 a.u,
# Free energy = -4218.028245 a.u.
# Imaginary frequency = -159.08
 Au                -0.12272100    0.54504900   -0.22301100
 C                  0.44628600   -1.32303000    0.32709900
 N                  1.63199200   -1.74479600    0.77143200
 C                  1.56161500   -3.10035000    1.34102400
 C                  0.20812400   -3.59395500    0.82017000
 N                 -0.42356100   -2.33703700    0.39611000
 C                  2.78589400   -0.91679700    0.93528900
 C                  3.79675100   -0.99863800   -0.03671100
 C                  4.93362300   -0.21227600    0.14315900
 H                  5.73449200   -0.24522500   -0.58840400
 C                  5.05462200    0.62316800    1.24936100
 H                  5.94730100    1.22953000    1.37190700
 C                  4.03993000    0.68797200    2.19455700
 H                  4.14504900    1.34556200    3.05283700
 C                  2.88390000   -0.08549700    2.05975700
 C                 -1.75932500   -2.28213100   -0.10930600
 C                 -2.80742800   -2.01883800    0.78697100
 C                 -4.10530100   -1.97672700    0.27518800
 H                 -4.93614900   -1.75871500    0.93936900
 C                 -4.34698200   -2.18810200   -1.07734100
 H                 -5.36365300   -2.15037500   -1.45735900
 C                 -3.29134500   -2.43403300   -1.94722600
 H                 -3.48980900   -2.58382500   -3.00476700
 C                 -1.97567600   -2.48638900   -1.48158500
 H                  1.58855100   -3.03367900    2.43475500
 H                 -0.39208200   -4.08740600    1.58688900
 C                 -0.45054100    3.43777200   -1.01433800
 C                 -1.04448800    2.38542600   -0.60094500
 C                 -0.83336100   -2.72678900   -2.45628400
 C                 -2.54708800   -1.71973300    2.25457300
 H                 -1.50715500   -1.98439700    2.46945000
 C                  3.62354200   -1.88234200   -1.26334800
 H                  2.97093600   -2.71579700   -0.98317300
 C                  1.79024000   -0.01173200    3.11417300
 H                  0.96830300   -0.66229500    2.80114300
 C                 -2.49766200    2.41666300   -0.23850200
 C                 -2.96807800    3.32722700    0.71369700
 C                 -3.39166000    1.50504000   -0.81262800
 C                 -4.31216400    3.32964800    1.07995600
 H                 -2.27378100    4.02056600    1.17886800
 C                 -4.73600900    1.52520000   -0.45680700
 H                 -3.02961800    0.77300800   -1.52862500
 C                 -5.20192100    2.43347700    0.49292800
 H                 -4.66250900    4.03672700    1.82601900
 H                 -5.41851700    0.81486700   -0.91336300
 H                 -6.24961300    2.43773500    0.77738400
 C                 -0.38336400    4.82232600   -1.45673700
 H                 -1.41956900    5.18767800   -1.37581900
 H                  0.25695700    5.43220000   -0.81830200
 H                 -0.06278900    4.90923500   -2.49593900
 H                  0.30831500   -4.26473700   -0.04089200
 H                  2.40134700   -3.71010800    1.00366000
 H                  0.10342500   -2.74155700   -1.89176300
 C                  2.29292200   -0.52554300    4.46934000
 H                  1.48019900   -0.52284000    5.20348600
 H                  2.67766700   -1.54764200    4.38953100
 H                  3.09824800    0.10694700    4.85892800
 C                  1.22065000    1.40712200    3.23680100
 H                  1.97712700    2.11096000    3.60059600
 H                  0.85938000    1.77067200    2.26879300
 H                  0.38276400    1.41950400    3.94208400
 C                 -3.43718900   -2.54886900    3.18635500
 H                 -3.33730500   -3.62035900    2.98447600
 H                 -3.15575100   -2.37128500    4.22949900
 H                 -4.49412100   -2.28150400    3.08204000
 C                 -2.70294700   -0.21654100    2.52924100
 H                 -2.00048400    0.36693600    1.92512700
 H                 -3.71570900    0.12600500    2.28910400
 H                 -2.50977400    0.00046300    3.58555100
 C                 -0.72946300   -1.58252100   -3.47265100
 H                  0.12066900   -1.74385500   -4.14351600
 H                 -1.63419600   -1.51390600   -4.08662400
 H                 -0.58671700   -0.62032000   -2.96871100
 C                 -0.96967600   -4.08286000   -3.15910900
 H                 -1.04814300   -4.90040000   -2.43505500
 H                 -1.85842600   -4.11295300   -3.79892000
 H                 -0.09646300   -4.27063800   -3.79259900
 C                  4.93719200   -2.48548100   -1.76813300
 H                  5.47947300   -2.99948100   -0.96787700
 H                  4.73065300   -3.21232500   -2.56036300
 H                  5.59830300   -1.72270900   -2.19290400
 C                  2.91495700   -1.10951400   -2.38542800
 H                  1.95438500   -0.70716400   -2.05090900
 H                  3.52490000   -0.26170300   -2.71453500
 H                  2.73908200   -1.76398500   -3.24666200
 Br                 2.21255100    3.00521400   -1.34670600

86
2_Br_P_Me_Z
# Electronic energy = -4218.724958 a.u,
# Free energy = -4218.063295 a.u.
 Au                -0.08873800    0.50613700   -0.13439300
 C                  0.51492600   -1.41028100    0.23754900
 N                  1.71982900   -1.82618600    0.63414100
 C                  1.75220900   -3.25562600    0.97443200
 C                  0.36848100   -3.73249000    0.50412200
 N                 -0.30472200   -2.46517600    0.18916600
 C                  2.82864600   -0.95168900    0.84722800
 C                  3.73729900   -0.75874200   -0.20499100
 C                  4.79591800    0.12672600    0.00346100
 H                  5.50806100    0.31031900   -0.79550800
 C                  4.94308900    0.78785900    1.21816700
 H                  5.77153000    1.47510400    1.36232200
 C                  4.03316600    0.57542500    2.24712600
 H                  4.15486200    1.10133800    3.18989100
 C                  2.95553700   -0.29700800    2.08182500
 C                 -1.64890000   -2.40193000   -0.29232000
 C                 -2.69020200   -2.21036500    0.62918900
 C                 -3.99317900   -2.13479900    0.13353000
 H                 -4.81780800   -1.96972800    0.82090600
 C                 -4.24715900   -2.24800400   -1.22823200
 H                 -5.26715900   -2.18427000   -1.59562200
 C                 -3.19823700   -2.42579000   -2.12294000
 H                 -3.40516200   -2.49377600   -3.18732300
 C                 -1.87834000   -2.50194600   -1.67410000
 H                  1.89273900   -3.37474700    2.05384800
 H                 -0.17970800   -4.27446400    1.27808900
 C                 -0.31696100    3.50782800   -0.82345000
 C                 -0.89989500    2.38208800   -0.40093100
 C                 -0.74097100   -2.63919300   -2.67412400
 C                 -2.42406600   -2.02765400    2.11424300
 H                 -1.35928100   -2.21054600    2.28750300
 C                  3.54885000   -1.44267000   -1.54987300
 H                  2.80429800   -2.23401300   -1.42121300
 C                  1.95420300   -0.49813500    3.20798900
 H                  1.19613500   -1.20797700    2.86488800
 C                 -2.33734600    2.42640500    0.00790300
 C                 -2.75065200    3.15578900    1.13139800
 C                 -3.29338900    1.64494400   -0.65911200
 C                 -4.07247800    3.11087900    1.57012900
 H                 -2.01962400    3.75047700    1.67273600
 C                 -4.61538200    1.60796900   -0.22830400
 H                 -2.98743900    1.04697400   -1.51378200
 C                 -5.01251400    2.33900000    0.89123700
 H                 -4.36645000    3.67963500    2.44793200
 H                 -5.33557600    0.99456000   -0.76231000
 H                 -6.04212000    2.30122700    1.23429900
 C                 -0.89821900    4.87477000   -1.03932700
 H                 -1.97340900    4.86206500   -0.84484700
 H                 -0.43695100    5.61524000   -0.37618900
 H                 -0.73795200    5.21223700   -2.06906600
 H                  0.42156300   -4.35783400   -0.39343000
 H                  2.57425000   -3.75503300    0.45625400
 H                  0.19904400   -2.69473500   -2.11741000
 C                  2.62474200   -1.09941900    4.44932800
 H                  1.87912600   -1.29538700    5.22711600
 H                  3.12744800   -2.04301800    4.21301700
 H                  3.37170400   -0.41589900    4.86787700
 C                  1.22744600    0.80933800    3.54713400
 H                  1.92244900    1.56233900    3.93467200
 H                  0.73497900    1.22533600    2.66145400
 H                  0.46336500    0.63153900    4.31140300
 C                 -3.21215600   -3.02939100    2.96603700
 H                 -3.00537700   -4.06102900    2.66296700
 H                 -2.94016800   -2.92361800    4.02152100
 H                 -4.29194300   -2.86379300    2.88527400
 C                 -2.71761500   -0.58261700    2.54166300
 H                 -2.12100800    0.12885900    1.96163300
 H                 -3.77353300   -0.33207200    2.39222900
 H                 -2.48266900   -0.44371500    3.60257800
 C                 -0.65870000   -1.40076500   -3.57611700
 H                  0.19653700   -1.47903800   -4.25556000
 H                 -1.56338400   -1.29328400   -4.18471500
 H                 -0.54052300   -0.48917900   -2.98021900
 C                 -0.86606400   -3.92345700   -3.50210700
 H                 -0.91050400   -4.80888000   -2.85948100
 H                 -1.76873300   -3.91209600   -4.12272000
 H                 -0.00475100   -4.02965000   -4.16999600
 C                  4.83526400   -2.10190600   -2.05848400
 H                  5.24507600   -2.79850600   -1.31987400
 H                  4.63095300   -2.66143900   -2.97729200
 H                  5.60799500   -1.36154000   -2.29102600
 C                  2.98608700   -0.45370100   -2.57985100
 H                  2.04162400   -0.01958200   -2.23586500
 H                  3.68853700    0.36941200   -2.75375600
 H                  2.80835800   -0.95664300   -3.53667100
 Br                 1.58270000    3.48014000   -1.28369100

86
TS2_Br_P_Me_E
# Electronic energy = -4218.707260 a.u,
# Free energy = -4218.048530 a.u.
# Imaginary frequency = -268.12
 Au                 0.17886900   -0.28949100   -0.04466100
 C                  2.07155800   -2.16647700   -0.40123700
 C                  2.19653200   -0.95335600   -0.06765300
 C                 -1.63629300    0.60111800    0.04493800
 N                 -2.80571400   -0.00002800    0.26495400
 N                 -1.83695400    1.91202600   -0.09319500
 C                 -3.94165100    0.92919400    0.16764900
 C                 -2.95264000   -1.41636700    0.38223200
 C                 -3.23712700    2.29447100    0.14146900
 C                 -0.78618400    2.85919200   -0.29842800
 H                 -4.50109000    0.72743100   -0.75216700
 C                 -3.02096200   -2.19473000   -0.78337700
 C                 -2.98075600   -1.97670800    1.66936900
 H                 -3.31611200    2.82714400    1.09512500
 C                 -0.07120700    3.34150800    0.80863300
 C                 -0.48577600    3.24083500   -1.61605300
 C                 -3.11684100   -3.58027900   -0.63195000
 C                 -2.96728700   -1.58188900   -2.17428500
 C                 -3.07466000   -3.36544500    1.77045600
 C                 -2.84249900   -1.10902200    2.91067000
 C                  0.96863900    4.24150600    0.56595500
 C                 -0.37222900    2.89213600    2.22968600
 C                  0.56497800    4.13905600   -1.80929000
 C                 -1.22678700    2.64540800   -2.80266300
 H                 -3.16405200   -4.21195800   -1.51448600
 C                 -3.14209600   -4.15986200    0.63081400
 H                 -3.08373500   -3.83392700    2.74979100
 H                  1.54810300    4.62494400    1.40076400
 C                  1.28228400    4.63918500   -0.72788000
 H                  0.83235900    4.44406500   -2.81648900
 H                 -3.21019500   -5.23915200    0.72858300
 H                  2.09748700    5.33655100   -0.89637200
 C                  3.19488600    0.04354700    0.32584300
 C                  4.12936600   -0.26185900    1.32237300
 C                  3.18352400    1.32789200   -0.23412700
 C                  5.04048500    0.70152400    1.74369600
 H                  4.13537100   -1.25520200    1.75647600
 C                  4.10600400    2.28185900    0.18186500
 H                  2.44731800    1.57898300   -0.99274000
 C                  5.03397700    1.97378500    1.17477800
 H                  5.75865500    0.45580200    2.52017200
 H                  4.08917900    3.27161900   -0.26374000
 H                  5.74629600    2.72290400    1.50699100
 C                  1.34539400   -3.39976400   -0.73754800
 H                  1.63506700   -4.20500900   -0.06071900
 H                  0.26961300   -3.22376100   -0.63376000
 H                  1.56154700   -3.70861400   -1.76202100
 H                 -3.59710100    2.94463400   -0.65840100
 H                 -4.61077300    0.81020400    1.02189500
 H                 -2.89530000   -0.49539000   -2.06796200
 H                 -1.21040700    2.18921700    2.19604100
 H                 -3.05184200   -0.07469800    2.62132500
 H                 -2.12319100    2.14660500   -2.42231400
 C                 -0.79500400    4.07426600    3.11032400
 H                 -1.65586500    4.60006300    2.68462200
 H                 -1.06961500    3.72332500    4.11056400
 H                  0.01994200    4.79759000    3.22258500
 C                  0.82293400    2.14624400    2.83787600
 H                  1.09471000    1.27597500    2.23137500
 H                  1.70405000    2.79294600    2.90836900
 H                  0.57909200    1.79724600    3.84676400
 C                 -1.39933000   -1.15280300    3.43353000
 H                 -1.12936800   -2.16850700    3.74378000
 H                 -0.68821300   -0.83720800    2.66188800
 H                 -1.28390600   -0.49075100    4.29836900
 C                 -3.83857400   -1.48721100    4.01134600
 H                 -3.77355200   -0.76944200    4.83548300
 H                 -4.86734600   -1.48381700    3.63722300
 H                 -3.63072000   -2.47939700    4.42522000
 C                 -1.72034700   -2.04665600   -2.93737200
 H                 -0.80544800   -1.78340500   -2.39528800
 H                 -1.72628600   -3.13181900   -3.08667800
 H                 -1.67851600   -1.57228300   -3.92325500
 C                 -4.24607600   -1.88389300   -2.96503500
 H                 -5.13609500   -1.54064800   -2.42778800
 H                 -4.21845500   -1.38076200   -3.93716500
 H                 -4.35648700   -2.95820200   -3.14809200
 C                 -0.36397700    1.57428600   -3.48471300
 H                 -0.91049500    1.11007700   -4.31257200
 H                  0.55543700    2.01300500   -3.88839500
 H                 -0.07848900    0.78719700   -2.77797400
 C                 -1.68325100    3.70935400   -3.80613600
 H                 -2.28301100    4.48503700   -3.31926500
 H                 -0.83401400    4.19549600   -4.29760400
 H                 -2.29396500    3.24748600   -4.58872200
 Br                 4.49266800   -3.25988800   -0.70994400

86
2_Br_P_Me_E
# Electronic energy = -4218.727930 a.u,
# Free energy = -4218.066948 a.u.
 Au                 0.17463900   -0.37644300   -0.05353500
 C                  2.13289000   -2.61195000   -0.62005400
 C                  1.98889700   -1.36301800   -0.17949000
 C                 -1.50135900    0.77696500    0.12373300
 N                 -2.74696700    0.36395600    0.37118500
 N                 -1.50297600    2.11033300    0.04072000
 C                 -3.72528200    1.46081400    0.36641800
 C                 -3.12346700   -1.01223300    0.43160200
 C                 -2.81845500    2.70064500    0.32395900
 C                 -0.34062100    2.89270300   -0.24126800
 H                 -4.36717100    1.37847000   -0.51743600
 C                 -3.36352400   -1.70716200   -0.76409700
 C                 -3.21002900   -1.62672200    1.69050800
 H                 -2.78691600    3.23118000    1.28136200
 C                  0.50966100    3.27019500    0.80932400
 C                 -0.07669800    3.22852200   -1.57923900
 C                 -3.70157300   -3.05914500   -0.67220000
 C                 -3.24304600   -1.04274100   -2.12684300
 C                 -3.54619200   -2.98075500    1.73280300
 C                 -2.88527100   -0.86514500    2.96539500
 C                  1.64986600    4.00997000    0.48881400
 C                  0.24369800    2.87141000    2.25145600
 C                  1.07501900    3.96834400   -1.85159500
 C                 -0.97241500    2.75129900   -2.71128900
 H                 -3.88786400   -3.62550200   -1.58035200
 C                 -3.79216100   -3.69033500    0.56254000
 H                 -3.60533800   -3.48971500    2.69029000
 H                  2.33376300    4.30466400    1.27951400
 C                  1.92958100    4.35876800   -0.82657900
 H                  1.31338100    4.23165500   -2.87796600
 H                 -4.04943900   -4.74411900    0.61338600
 H                  2.82436600    4.92976900   -1.05628400
 C                  3.10737600   -0.49951200    0.28161400
 C                  3.77403500   -0.76497900    1.48541600
 C                  3.43671500    0.67286700   -0.41396700
 C                  4.74255000    0.10828900    1.97372100
 H                  3.51545000   -1.65809000    2.04720300
 C                  4.41170100    1.54051000    0.06863000
 H                  2.90569500    0.91304300   -1.33161300
 C                  5.06846600    1.26447100    1.26694300
 H                  5.24154000   -0.11416700    2.91285800
 H                  4.64841100    2.44296800   -0.48768600
 H                  5.82090600    1.94740300    1.65004600
 C                  1.07747800   -3.58137700   -1.06337400
 H                  1.12515600   -4.51066700   -0.48560600
 H                  0.08832400   -3.13716100   -0.92095600
 H                  1.19479200   -3.84290200   -2.12100100
 H                 -3.09960900    3.40672900   -0.46056600
 H                 -4.35129500    1.42206300    1.26057900
 H                 -2.95927000    0.00254500   -1.97303100
 H                 -0.68442400    2.29292800    2.27708700
 H                 -2.85353100    0.20009800    2.71847800
 H                 -1.88737900    2.34536500   -2.26937500
 C                  0.04859500    4.10291400    3.14434700
 H                 -0.75953300    4.74141200    2.77255300
 H                 -0.20138600    3.79632300    4.16554300
 H                  0.96090200    4.70772100    3.19191500
 C                  1.36104200    1.96722400    2.78842500
 H                  1.48540900    1.07960100    2.16043200
 H                  2.32141000    2.49305800    2.81680100
 H                  1.12614600    1.63736900    3.80620400
 C                 -1.49257700   -1.25533100    3.47957800
 H                 -1.45998200   -2.31644900    3.75123100
 H                 -0.72708600   -1.07940400    2.71557600
 H                 -1.23206200   -0.66840300    4.36702600
 C                 -3.95138600   -1.05494500    4.04941400
 H                 -3.72430300   -0.42180200    4.91339400
 H                 -4.94619200   -0.78414000    3.68095400
 H                 -3.99162900   -2.09059900    4.40306500
 C                 -2.13543400   -1.69295600   -2.96544800
 H                 -1.16940500   -1.63485300   -2.45266800
 H                 -2.35271300   -2.74835700   -3.16340900
 H                 -2.03989900   -1.18362100   -3.93002700
 C                 -4.58328100   -1.05289400   -2.87232300
 H                 -5.37129500   -0.57535800   -2.28088300
 H                 -4.49399400   -0.51323700   -3.82103600
 H                 -4.90539200   -2.07522000   -3.09890000
 C                 -0.29462000    1.60982900   -3.48137400
 H                 -0.95686900    1.23044300   -4.26708200
 H                  0.63133300    1.95448800   -3.95544200
 H                 -0.04187600    0.77945000   -2.81294600
 C                 -1.38185600    3.88938000   -3.65215600
 H                 -1.85737900    4.70871700   -3.10333100
 H                 -0.52094700    4.29821100   -4.19165200
 H                 -2.09323300    3.52161200   -4.39895400
 Br                 3.92238800   -3.42480300   -0.80432500

69
2_I_R
# Electronic energy = -1594.727503 a.u,
# Free energy = -1594.197777 a.u.
 Au                -0.02474400    0.97969400    0.02756300
 C                  0.03779100   -1.04339900    0.07143200
 N                  1.14309800   -1.79028900    0.08491500
 C                  0.85920400   -3.23157300    0.02562800
 C                 -0.67173700   -3.26995600    0.15451500
 N                 -1.02747900   -1.84584200    0.08039800
 C                  2.47003800   -1.27049900   -0.01003000
 C                  3.00201000   -0.99702800   -1.27986200
 C                  4.29973800   -0.48607400   -1.34249900
 H                  4.73740000   -0.25805800   -2.31018000
 C                  5.03229300   -0.25394500   -0.18437700
 H                  6.03781400    0.15019700   -0.25293200
 C                  4.48035200   -0.52841100    1.06175500
 H                  5.05713000   -0.32779700    1.95984100
 C                  3.18904800   -1.04643000    1.17391600
 C                 -2.38109600   -1.39103900    0.05192400
 C                 -3.03247800   -1.11643900    1.26369700
 C                 -4.34999300   -0.65826300    1.20280400
 H                 -4.87812800   -0.42618400    2.12329000
 C                 -4.98789200   -0.48192200   -0.01939700
 H                 -6.01076200   -0.11858300   -0.04761700
 C                 -4.31966100   -0.75971900   -1.20659700
 H                 -4.82492400   -0.60445000   -2.15539700
 C                 -3.00268800   -1.22214700   -1.19536900
 H                  1.36802800   -3.75208700    0.84005600
 H                 -1.00453300   -3.68474000    1.11103500
 C                 -2.26493300   -1.48346600   -2.49898700
 H                 -1.30251100   -1.94335100   -2.25500600
 C                 -3.02544500   -2.45875600   -3.40462300
 H                 -3.24102600   -3.39859700   -2.88612000
 H                 -3.97633900   -2.03509200   -3.74503400
 H                 -2.42977900   -2.68917500   -4.29406600
 C                 -1.96747900   -0.16605000   -3.22747700
 H                 -1.39797900   -0.35615300   -4.14346500
 H                 -2.89473500    0.34687500   -3.50595100
 H                 -1.38444600    0.51228300   -2.59514000
 C                 -2.33243800   -1.26671400    2.60434900
 H                 -1.33629400   -1.67955900    2.42097000
 C                 -3.07517000   -2.24202500    3.52512700
 H                 -2.51663600   -2.38350400    4.45630700
 H                 -4.06938200   -1.86506300    3.78834500
 H                 -3.20067000   -3.22068400    3.05056300
 C                 -2.14279400    0.09870200    3.27785200
 H                 -3.10771300    0.55879000    3.51729900
 H                 -1.58001400   -0.01142400    4.21092700
 H                 -1.59325400    0.78700400    2.62652100
 C                  2.20411500   -1.21283000   -2.55618900
 H                  1.22579300   -1.61951400   -2.28322900
 C                  2.57240300   -1.30156700    2.53940800
 H                  1.63417300   -1.84314000    2.38695300
 C                  3.46785000   -2.17247400    3.42746400
 H                  3.71561200   -3.11893200    2.93603500
 H                  4.40602700   -1.66585500    3.67762400
 H                  2.95605000   -2.40091300    4.36811500
 C                  2.22781700    0.02618500    3.22773000
 H                  1.72831900   -0.15626300    4.18528600
 H                  3.13260000    0.61256200    3.42271800
 H                  1.56182700    0.63281700    2.60426300
 C                  1.95553200    0.11584900   -3.28144400
 H                  1.33309600   -0.04515300   -4.16783500
 H                  1.44396200    0.83183100   -2.62931100
 H                  2.89647000    0.57078100   -3.60959800
 C                  2.88678900   -2.23001300   -3.47844600
 H                  2.26707500   -2.41729600   -4.36163700
 H                  3.85923900   -1.86349800   -3.82501000
 H                  3.04969000   -3.18450500   -2.96731200
 H                 -1.15339300   -3.82269500   -0.65540000
 H                  1.21300100   -3.63688900   -0.92762000
 I                 -0.13891400    3.58270000   -0.05541000

86
TS2_I_P_Me_Z
# Electronic energy = -1942.305675 a.u,
# Free energy = -1941.645971 a.u.
# Imaginary frequency = -134.79
 Au                -0.16144700    0.45390400   -0.14433200
 C                 -0.00650700   -1.51971900    0.29680500
 N                  1.05861000   -2.19283300    0.73478100
 C                  0.71050700   -3.54435500    1.20222600
 C                 -0.70324700   -3.72281400    0.63802100
 N                 -1.06057800   -2.34240400    0.28271200
 C                  2.35120400   -1.62638500    0.95990800
 C                  3.34080300   -1.84022500   -0.01440300
 C                  4.60642400   -1.30399300    0.21929800
 H                  5.39390400   -1.43840000   -0.51493700
 C                  4.87103800   -0.58315900    1.38005200
 H                  5.86113500   -0.16815400    1.54253700
 C                  3.87427400   -0.38348600    2.32572700
 H                  4.09184100    0.18765500    3.22367900
 C                  2.59110700   -0.90267900    2.13635300
 C                 -2.34261400   -1.99158800   -0.24286300
 C                 -3.33936600   -1.56396000    0.64858300
 C                 -4.58188500   -1.21622700    0.11683600
 H                 -5.36775500   -0.86358600    0.77799200
 C                 -4.82139800   -1.29780500   -1.25005300
 H                 -5.79499800   -1.02412900   -1.64585700
 C                 -3.81536900   -1.71424600   -2.11366600
 H                 -4.00846700   -1.75936100   -3.18172500
 C                 -2.55393000   -2.06716900   -1.62883900
 H                  0.72923400   -3.56285800    2.29770100
 H                 -1.40760200   -4.12685600    1.36760700
 C                  0.14134200    3.41810300   -0.72807900
 C                 -0.65395700    2.47064900   -0.43227700
 C                 -1.45503500   -2.47713900   -2.59723300
 C                 -3.06931200   -1.41368600    2.13672800
 H                 -2.11270400   -1.89888700    2.35361000
 C                  3.01463600   -2.57906400   -1.30370900
 H                  2.18852800   -3.26639100   -1.09370800
 C                  1.51324900   -0.66798000    3.18283700
 H                  0.58697100   -1.13165600    2.83093600
 C                 -2.09872300    2.76220500   -0.14174300
 C                 -2.44075100    3.68727200    0.84959800
 C                 -3.11150300    2.07636600   -0.82144800
 C                 -3.77920100    3.92647900    1.15242300
 H                 -1.65617200    4.20358400    1.39433900
 C                 -4.44594600    2.33360200   -0.52585200
 H                 -2.85364400    1.33542300   -1.57218500
 C                 -4.78599100    3.25502300    0.46356800
 H                 -4.03203600    4.64098500    1.92996800
 H                 -5.22265000    1.79792200   -1.06271800
 H                 -5.82879600    3.44296300    0.69965200
 C                  0.51440700    4.78292800   -1.05773800
 H                 -0.44274400    5.32822300   -1.01718400
 H                  1.20047700    5.21992500   -0.33094600
 H                  0.92273200    4.87462200   -2.06542400
 H                 -0.72107300   -4.35061300   -0.26004200
 H                  1.42091600   -4.28144600    0.82373500
 H                 -0.55811800   -2.71896100   -2.01929700
 C                  1.88098000   -1.32869000    4.51728400
 H                  1.06962600   -1.20093300    5.24173600
 H                  2.06274400   -2.40143800    4.39402900
 H                  2.78483000   -0.88135500    4.94522700
 C                  1.23111400    0.82881300    3.36487600
 H                  2.10280000    1.35163800    3.77284300
 H                  0.97382200    1.29895600    2.40966100
 H                  0.39516300    0.97577700    4.05721400
 C                 -4.13947400   -2.09703000    2.99477400
 H                 -4.25570600   -3.15115800    2.72269600
 H                 -3.86046200   -2.04714800    4.05237800
 H                 -5.11492500   -1.61038300    2.88924800
 C                 -2.92503800    0.06980700    2.50577000
 H                 -2.10563800    0.53463400    1.94732100
 H                 -3.84242200    0.62403700    2.27791800
 H                 -2.71607000    0.17925500    3.57556100
 C                 -1.08999700   -1.31686500   -3.53210600
 H                 -0.26639400   -1.60430800   -4.19370200
 H                 -1.94136800   -1.03028100   -4.15924900
 H                 -0.77541400   -0.43600400   -2.96177300
 C                 -1.84283400   -3.72979100   -3.39198700
 H                 -2.09347500   -4.56207300   -2.72620100
 H                 -2.70837500   -3.54115400   -4.03646700
 H                 -1.01231700   -4.04356600   -4.03294900
 C                  4.18079900   -3.41801600   -1.83329400
 H                  4.57429800   -4.09164900   -1.06517700
 H                  3.84515800   -4.02621800   -2.67947900
 H                  5.00392700   -2.79096700   -2.19130600
 C                  2.52411100   -1.59203200   -2.37305000
 H                  1.65906700   -1.02001900   -2.02329200
 H                  3.31292500   -0.87570400   -2.62718300
 H                  2.23931900   -2.12779200   -3.28552700
 I                  2.92423500    2.44617400   -0.92681900

86
2_I_P_Me_Z
# Electronic energy = -1942.332366 a.u,
# Free energy = -1941.672057 a.u.
 Au                -0.12484100    0.40503500   -0.03594200
 C                 -0.12545800   -1.62609000    0.18045900
 N                  0.93725900   -2.40757500    0.38549500
 C                  0.57970900   -3.81382200    0.62006800
 C                 -0.92427400   -3.82389100    0.30165500
 N                 -1.22117700   -2.39104800    0.17040300
 C                  2.27869500   -1.92482900    0.47484200
 C                  3.06139000   -1.91149500   -0.69047200
 C                  4.36468000   -1.42143700   -0.59415000
 H                  4.99092300   -1.38390200   -1.48053600
 C                  4.86716500   -0.96634200    0.62031200
 H                  5.88313200   -0.58699000    0.67697600
 C                  4.07079000   -0.98540200    1.75917400
 H                  4.46836800   -0.61406800    2.69940600
 C                  2.75923400   -1.46234100    1.70912600
 C                 -2.52736600   -1.89061800   -0.12134100
 C                 -3.35582500   -1.50734900    0.94470100
 C                 -4.61508800   -0.98886300    0.63785100
 H                 -5.27143400   -0.66614600    1.44071800
 C                 -5.03329900   -0.86497300   -0.68188400
 H                 -6.01501200   -0.45622200   -0.90202100
 C                 -4.19402400   -1.24918700   -1.72098600
 H                 -4.52491900   -1.13476000   -2.74941300
 C                 -2.92275000   -1.76547700   -1.46257000
 H                  0.79029500   -4.07902600    1.66148200
 H                 -1.52451800   -4.26785100    1.09908900
 C                  0.80379500    3.30453400   -0.39396500
 C                 -0.22026100    2.45758100   -0.21543800
 C                 -2.00093900   -2.13274500   -2.61480500
 C                 -2.88879400   -1.59160900    2.38858400
 H                 -1.93967400   -2.13580000    2.40114300
 C                  2.49547300   -2.35021100   -2.03156100
 H                  1.55433600   -2.87570900   -1.84284400
 C                  1.88886500   -1.43698800    2.95481500
 H                  0.91451500   -1.86133700    2.69594600
 C                 -1.60204300    3.01293200   -0.08160600
 C                 -1.93990000    3.88443700    0.96324300
 C                 -2.62429600    2.59614100   -0.94838300
 C                 -3.24927500    4.33048800    1.13123900
 H                 -1.16647300    4.20217900    1.65733700
 C                 -3.92941600    3.04895100   -0.78768000
 H                 -2.38957900    1.89871500   -1.74846600
 C                 -4.25017300    3.91731500    0.25539200
 H                 -3.48706100    5.00032200    1.95292300
 H                 -4.70182700    2.71173600   -1.47313600
 H                 -5.27150300    4.26165300    0.38780700
 C                  0.79993200    4.79783200   -0.57384100
 H                 -0.22560200    5.17155000   -0.63585600
 H                  1.30057800    5.30321500    0.25988300
 H                  1.32635400    5.08347700   -1.49079400
 H                 -1.15193700   -4.33763700   -0.63855700
 H                  1.15847300   -4.47054300   -0.03359600
 H                 -1.06760900   -2.51946700   -2.19525100
 C                  2.48530700   -2.29503200    4.07689500
 H                  1.81257400   -2.31137500    4.94087700
 H                  2.64299700   -3.32744100    3.74799500
 H                  3.44934400   -1.89779400    4.41307400
 C                  1.64660200    0.00346100    3.42389500
 H                  2.58131700    0.48133700    3.73713200
 H                  1.20978000    0.60831800    2.62179000
 H                  0.95901100    0.01576400    4.27635300
 C                 -3.87646900   -2.36330700    3.27094500
 H                 -4.07199600   -3.36302900    2.86949200
 H                 -3.47009900   -2.47589800    4.28155400
 H                 -4.83497000   -1.84047100    3.35771000
 C                 -2.61961300   -0.18860900    2.94959500
 H                 -1.87449100    0.33933400    2.34472900
 H                 -3.53428600    0.41456800    2.95712400
 H                 -2.24521500   -0.25233000    3.97710400
 C                 -1.64259400   -0.89405500   -3.44591700
 H                 -0.94741500   -1.16105800   -4.24883300
 H                 -2.53386800   -0.45304600   -3.90600600
 H                 -1.16674800   -0.12924400   -2.82272200
 C                 -2.60654800   -3.23516000   -3.49170200
 H                 -2.85200100   -4.12386200   -2.90109900
 H                 -3.52387100   -2.89452700   -3.98437900
 H                 -1.89880400   -3.52998300   -4.27363200
 C                  3.42261100   -3.31966200   -2.77211800
 H                  3.67085500   -4.18673300   -2.15135100
 H                  2.93522000   -3.68168200   -3.68336400
 H                  4.35946900   -2.83767100   -3.07105300
 C                  2.16756300   -1.12477900   -2.89582000
 H                  1.46411200   -0.45875300   -2.38445900
 H                  3.07378200   -0.54938400   -3.11624400
 H                  1.72123900   -1.43437000   -3.84710000
 I                  2.79271000    2.51098400   -0.46717100

86
TS2_I_P_Me_E
# Electronic energy = -1942.321507 a.u,
# Free energy = -1941.663847 a.u.
# Imaginary frequency = -313.01
 Au                 0.00456400   -0.19160900   -0.01164700
 C                  2.44380300   -1.50723200   -0.34926300
 C                  2.11161600   -0.33824500    0.03046300
 C                 -1.97758200    0.22810300    0.02457600
 N                 -2.97123500   -0.62983600    0.25549400
 N                 -2.48538700    1.44784500   -0.15523600
 C                 -4.29674400   -0.00490900    0.13183100
 C                 -2.77859600   -2.03541800    0.42217700
 C                 -3.94199400    1.48797400    0.04108200
 C                 -1.69486800    2.60825700   -0.42458300
 H                 -4.79376700   -0.37523600   -0.77112400
 C                 -2.66070000   -2.84610300   -0.71706700
 C                 -2.68094200   -2.54473500    1.72677800
 H                 -4.17391500    2.03210700    0.96250300
 C                 -1.13416700    3.32230300    0.64562700
 C                 -1.47989900    2.96676100   -1.76528500
 C                 -2.43720500   -4.21090900   -0.52030800
 C                 -2.74185900   -2.28019100   -2.12642600
 C                 -2.45240200   -3.91367200    1.87351000
 C                 -2.75300700   -1.63110100    2.94015900
 C                 -0.34225600    4.43142000    0.34059800
 C                 -1.33165800    2.90417300    2.09375600
 C                 -0.67872400    4.08077700   -2.02076900
 C                 -2.03762000    2.13738900   -2.91094900
 H                 -2.33592100   -4.86532100   -1.38142300
 C                 -2.33315100   -4.73938700    0.76082100
 H                 -2.35584900   -4.33833200    2.86808000
 H                  0.11540600    4.99784600    1.14648100
 C                 -0.11804200    4.80924900   -0.97750700
 H                 -0.48110800    4.37516400   -3.04713300
 H                 -2.15227600   -5.80178600    0.89384700
 H                  0.50538900    5.67153400   -1.19442100
 C                  2.75841900    0.89303100    0.49874400
 C                  3.47855600    0.89014800    1.69894200
 C                  2.59825100    2.09359100   -0.20447000
 C                  4.03790000    2.07029300    2.18027100
 H                  3.58932300   -0.03638700    2.25277800
 C                  3.16948400    3.26652200    0.27622400
 H                  2.01744700    2.10484300   -1.12221100
 C                  3.88752800    3.26006300    1.47103200
 H                  4.59326600    2.05815800    3.11310300
 H                  3.04254600    4.19022000   -0.27983900
 H                  4.32431300    4.17904900    1.84968600
 C                  2.08876100   -2.87771600   -0.76201800
 H                  2.55099900   -3.61235400   -0.09982700
 H                  1.00154100   -2.99066200   -0.69931400
 H                  2.40967800   -3.07536000   -1.78716300
 H                 -4.42810400    1.99093300   -0.79733900
 H                 -4.91583200   -0.24388600    0.99899200
 H                 -2.92446200   -1.20380000   -2.05301000
 H                 -1.98593700    2.02732900    2.10912100
 H                 -3.17170700   -0.67420500    2.61433900
 H                 -2.76302700    1.43177900   -2.49521100
 C                 -2.01895500    4.00791900    2.90667700
 H                 -2.97647800    4.29448000    2.45979500
 H                 -2.20862700    3.66381600    3.92876500
 H                 -1.39370000    4.90526300    2.96808300
 C                  0.00052400    2.49058300    2.73355400
 H                  0.47304200    1.67928500    2.17080500
 H                  0.70546300    3.32819000    2.76631000
 H                 -0.16173400    2.14622900    3.76037900
 C                 -1.34394300   -1.35130900    3.48208500
 H                 -0.86835600   -2.27657600    3.82608400
 H                 -0.70321800   -0.91075000    2.70984600
 H                 -1.38838700   -0.65678200    4.32776700
 C                 -3.66758700   -2.18201800    4.03895900
 H                 -3.76874500   -1.44690300    4.84396300
 H                 -4.66744800   -2.40309900    3.65196000
 H                 -3.26477100   -3.09883300    4.48199200
 C                 -1.41571700   -2.46527100   -2.87510100
 H                 -0.59175200   -1.97538400   -2.34490900
 H                 -1.16587500   -3.52611900   -2.98539800
 H                 -1.48017300   -2.02947900   -3.87743700
 C                 -3.90948000   -2.89503800   -2.90774500
 H                 -4.85854500   -2.75552200   -2.38014100
 H                 -3.99474300   -2.42636500   -3.89366800
 H                 -3.76378800   -3.96987400   -3.06086500
 C                 -0.92049300    1.31055100   -3.56258800
 H                 -1.32622900    0.67485500   -4.35679500
 H                 -0.15930700    1.96258000   -4.00539900
 H                 -0.42538500    0.66716200   -2.82676100
 C                 -2.77226500    2.99261200   -3.94881800
 H                 -3.56247800    3.59090100   -3.48390600
 H                 -2.09114800    3.67542100   -4.46757400
 H                 -3.23260600    2.34967500   -4.70613600
 I                  5.15307300   -1.70685900   -0.52526800

86
2_I_P_Me_E
# Electronic energy = -1942.334854 a.u,
# Free energy = -1941.673931 a.u.
 Au                 0.04836400   -0.21242700    0.01701900
 C                  2.64534300   -1.71814900   -0.36266900
 C                  2.08758900   -0.56764900    0.01295600
 C                 -1.91753300    0.34396000    0.04353400
 N                 -2.98153100   -0.43782500    0.24718900
 N                 -2.33869200    1.60010600   -0.12774300
 C                 -4.25406000    0.28247400    0.09252600
 C                 -2.90272500   -1.85912300    0.36470800
 C                 -3.78977100    1.74559900    0.05278400
 C                 -1.46714800    2.70576100   -0.37417500
 H                 -4.74121900   -0.02877100   -0.83832100
 C                 -2.80973800   -2.63685900   -0.79982200
 C                 -2.89236900   -2.42270000    1.65061600
 H                 -3.99329700    2.27638500    0.98922900
 C                 -0.86609200    3.36530100    0.70887700
 C                 -1.22101200    3.07147000   -1.70756500
 C                 -2.70205900   -4.02134700   -0.64873300
 C                 -2.80616900   -2.02016300   -2.19012200
 C                 -2.77748500   -3.80981500    1.75220500
 C                 -2.93507600   -1.54870300    2.89411200
 C                  0.00078100    4.42296600    0.42570500
 C                 -1.10453000    2.94209200    2.14903400
 C                 -0.34668600    4.13378600   -1.94194600
 C                 -1.82891500    2.30102300   -2.86869500
 H                 -2.62389700   -4.65019600   -1.53109400
 C                 -2.68453700   -4.60239200    0.61324400
 H                 -2.74956700   -4.27645900    2.73210300
 H                  0.49120100    4.94430100    1.24276000
 C                  0.25676400    4.80608300   -0.88498200
 H                 -0.12539300    4.43085100   -2.96284100
 H                 -2.59257500   -5.67998100    0.71111400
 H                  0.93851900    5.62739400   -1.08500700
 C                  2.84126200    0.63227600    0.45966100
 C                  3.46755100    0.66130800    1.71332100
 C                  2.85185700    1.79990900   -0.31666300
 C                  4.09114000    1.81858300    2.17274700
 H                  3.45043700   -0.23020100    2.33413100
 C                  3.48184900    2.95333700    0.13952800
 H                  2.34431900    1.80369900   -1.27778900
 C                  4.10309700    2.96973300    1.38760300
 H                  4.56646700    1.82078900    3.14956300
 H                  3.47763700    3.84639200   -0.47872900
 H                  4.58622700    3.87326100    1.74732600
 C                  1.96886200   -2.99278100   -0.78254700
 H                  2.29819100   -3.83717700   -0.16772800
 H                  0.88509500   -2.88808200   -0.67296800
 H                  2.19306600   -3.23866200   -1.82662200
 H                 -4.22670200    2.30946400   -0.77412900
 H                 -4.92305600    0.06998500    0.92882200
 H                 -2.88043600   -0.93390400   -2.08330800
 H                 -1.80726800    2.10365600    2.14466200
 H                 -3.29256000   -0.55940600    2.59335900
 H                 -2.60514200    1.64309300   -2.46668600
 C                 -1.73862700    4.07430000    2.96627600
 H                 -2.67264400    4.42002900    2.51129800
 H                 -1.96061900    3.73115300    3.98226600
 H                 -1.06382800    4.93376600    3.04501400
 C                  0.19327400    2.44640400    2.80030100
 H                  0.62863800    1.61954300    2.23056600
 H                  0.94165600    3.24401300    2.85656100
 H                 -0.00303200    2.09525300    3.81907200
 C                 -1.52204800   -1.36868700    3.46711200
 H                 -1.10856500   -2.33061200    3.79054100
 H                 -0.84271000   -0.94549200    2.71882500
 H                 -1.54052200   -0.69740800    4.33256000
 C                 -3.89927000   -2.08050600    3.95935300
 H                 -3.97441900   -1.36525200    4.78490300
 H                 -4.90267200   -2.23330200    3.54901500
 H                 -3.55684000   -3.03117000    4.38139900
 C                 -1.49281400   -2.31202200   -2.92665500
 H                 -0.63414100   -1.92903700   -2.36514900
 H                 -1.34921500   -3.38774500   -3.07593300
 H                 -1.49567800   -1.83435800   -3.91194100
 C                 -4.01668900   -2.48848000   -3.00711600
 H                 -4.95587700   -2.26719200   -2.48958900
 H                 -4.03615000   -1.98563100   -3.97973900
 H                 -3.97933400   -3.56806100   -3.18968500
 C                 -0.76989200    1.40549800   -3.52610800
 H                 -1.21493300    0.81329400   -4.33300000
 H                  0.03950000    2.00778600   -3.95397200
 H                 -0.32837100    0.71743700   -2.79683500
 C                 -2.49398800    3.22144300   -3.89755000
 H                 -3.24292000    3.86777700   -3.42846900
 H                 -1.76247500    3.86186500   -4.40164900
 H                 -2.99364600    2.62456200   -4.66765000
 I                  4.79733500   -1.92576400   -0.48192500

69
1_R_CAAC
# Electronic energy = -1243.342700 a.u,
# Free energy = -1242.777731 a.u.
 Au                 0.07160800   -1.85709800   -0.30880600
 C                 -1.65505600    0.80594200    0.55261600
 N                  0.63927500    0.98356800    0.34941700
 C                  0.24784800    2.36640100    0.81163800
 C                  2.00949800    0.66945100    0.00031100
 C                  3.76244500    0.56318100   -1.63601800
 H                  4.10564200    0.66807200   -2.66085900
 C                 -0.33192700    0.11149400    0.23834100
 C                 -2.42019900    1.08311700   -0.79024400
 H                 -1.75596300    1.61404600   -1.48048400
 C                  1.46789500    1.13126900   -2.48295400
 H                  0.48726800    1.36079600   -2.06336000
 C                 -2.62178800   -0.00654900    1.46089700
 H                 -2.09915500   -0.24598400    2.39532600
 C                 -2.89272900   -0.22615600   -1.45072500
 H                 -3.40861700    0.02236200   -2.38645800
 H                 -2.04117800   -0.86301400   -1.71315800
 C                 -1.18524300    2.09418200    1.27026600
 H                 -1.81972500    2.96124700    1.09103500
 H                 -1.18542700    1.90901100    2.35018500
 C                  4.20791800   -0.04647900    0.64362000
 H                  4.89863900   -0.41669400    1.39523100
 C                  2.42199100    0.81741900   -1.33773700
 C                 -3.11660800   -1.30320900    0.79982100
 H                 -2.28313700   -1.98800400    0.60935900
 H                 -3.79791300   -1.81266200    1.49268900
 C                 -3.66684100    1.94171800   -0.50696400
 H                 -3.39760600    2.92265300   -0.10356400
 H                 -4.18542000    2.12723400   -1.45562500
 C                  4.65466400    0.15416200   -0.65504900
 H                  5.69280600   -0.03708100   -0.90895700
 C                 -3.84643200   -0.98211300   -0.51187000
 H                 -4.16571300   -1.91417300   -0.99125600
 C                  0.33558200    3.37888000   -0.33204900
 H                  1.36442400    3.47227300   -0.68870200
 H                  0.02347400    4.35623600    0.04646000
 H                 -0.31079400    3.12291500   -1.17330300
 C                  2.87939600    0.19445900    0.99920600
 C                 -3.85408100    0.87062700    1.76452100
 H                 -4.51894400    0.32617100    2.44596500
 H                 -3.56363800    1.79429700    2.27730000
 C                  1.29157700   -0.10212200   -3.38094900
 H                  0.94463400   -0.96581800   -2.80344100
 H                  2.23485200   -0.37607700   -3.86579900
 H                  0.55538300    0.10462900   -4.16515600
 C                  2.42284800   -0.16561200    2.40644800
 H                  1.38158400    0.14407200    2.52132100
 C                  2.46072000   -1.68820300    2.60361900
 H                  1.84636700   -2.19891300    1.85428100
 H                  2.08025200   -1.94994800    3.59678000
 H                  3.48383800   -2.07099200    2.52162900
 C                  1.91962300    2.33340400   -3.32078900
 H                  2.08946000    3.22305000   -2.70823500
 H                  1.15556900    2.57598100   -4.06669100
 H                  2.84762400    2.11582400   -3.86026400
 C                 -5.07057000   -0.10604100   -0.20458200
 H                 -5.75893700   -0.64326700    0.46009500
 H                 -5.61784200    0.11954200   -1.12872800
 C                 -4.60344500    1.19845100    0.46002400
 H                 -5.46984400    1.83010200    0.68690700
 C                  1.13138100    2.85532300    1.95610200
 H                  2.17855800    2.93961300    1.65198600
 H                  1.06135100    2.20625800    2.83020900
 H                  0.78660700    3.85035600    2.25250800
 C                  3.25482000    0.53054000    3.49075200
 H                  3.29332800    1.61366000    3.34591600
 H                  4.28423500    0.15695900    3.50171800
 H                  2.82404400    0.33321300    4.47793200
 H                  0.40821300   -3.40335400   -0.72057400

85
TS1_P_E_CAAC
# Electronic energy = -1776.221119 a.u,
# Free energy = -1775.555078 a.u.
# Imaginary frequency = -832.17
 Au                 0.78606200   -0.18583400   -0.31528600
 H                  1.50634300   -0.14632900   -1.81852100
 C                  2.87940700   -0.21943500   -0.67471100
 C                  2.82750400   -0.28158000    0.61343700
 C                  3.95485300   -0.18590900   -1.68384000
 O                  5.12613100   -0.26604300   -1.38596700
 O                  3.50622000   -0.05977000   -2.93456500
 C                  4.51520400   -0.01706600   -3.94271600
 H                  3.98396800    0.09200700   -4.88787400
 H                  5.18438100    0.83242100   -3.78458700
 H                  5.10172900   -0.93934900   -3.94259400
 C                  3.69665000   -0.28359800    1.76917900
 O                  3.94526300   -1.53553900    2.19178000
 O                  4.10964200    0.71387800    2.32520100
 C                  4.77405800   -1.62853000    3.34915900
 H                  4.86840500   -2.69409900    3.55932200
 H                  5.75979500   -1.19534500    3.16090000
 H                  4.31635200   -1.11663100    4.20000600
 C                 -1.13808000   -0.20555300    0.22759000
 C                 -2.04221600   -1.41874400    0.48279100
 N                 -1.84553500    0.89880600    0.41131700
 C                 -2.51550600   -2.04366800   -0.87882200
 C                 -1.39160400   -2.57462500    1.29826500
 C                 -3.19433600   -0.77574000    1.28984000
 C                 -3.25388700    0.69906500    0.89483400
 C                 -1.32260000    2.21863800    0.13100100
 H                 -2.93308700   -1.25585100   -1.51481600
 C                 -1.35766700   -2.72924000   -1.62864300
 C                 -3.59011400   -3.11465600   -0.60872300
 H                 -1.00868100   -2.16099900    2.23933100
 C                 -0.25072500   -3.28169600    0.54809700
 C                 -2.47846300   -3.62995100    1.59382200
 H                 -4.16263000   -1.25424700    1.14987400
 H                 -2.94997300   -0.84826600    2.35592500
 C                 -4.27650400    0.98914200   -0.20547000
 C                 -3.58266800    1.58734100    2.09159700
 C                 -1.43420800    2.73890400   -1.17537300
 C                 -0.69452300    2.94623800    1.16173700
 H                 -1.74699400   -3.13523000   -2.57058100
 H                 -0.58060100   -2.00627000   -1.89082200
 C                 -0.76595100   -3.86177200   -0.77560000
 H                 -4.48517200   -2.68531400   -0.14848700
 H                 -3.91142200   -3.53661700   -1.56882300
 C                 -3.00692000   -4.22855800    0.27705100
 H                  0.58424700   -2.59958600    0.36617900
 H                  0.14000000   -4.08549100    1.18406500
 H                 -2.04336500   -4.42475000    2.21152300
 H                 -3.30216900   -3.19949600    2.17379600
 H                 -4.25049400    2.04583100   -0.48061300
 H                 -5.27834800    0.76999700    0.17490500
 H                 -4.11782300    0.38809700   -1.10194200
 H                 -3.52028600    2.64876700    1.83604700
 H                 -2.92697700    1.38471400    2.93932200
 H                 -4.60928900    1.37841900    2.40727900
 C                 -0.97921000    4.03913000   -1.40116900
 C                 -1.94365700    1.94222400   -2.37039300
 C                 -0.25394800    4.23953100    0.87484500
 C                 -0.39932100    2.37798700    2.54355400
 H                  0.06311200   -4.33023300   -1.31710400
 C                 -1.85187800   -4.90606600   -0.47635600
 H                 -3.78784400   -4.96468400    0.49909600
 H                 -1.05799600    4.46017800   -2.39895900
 C                 -0.40912100    4.79276300   -0.38668100
 H                 -2.25161000    0.95541900   -2.01878500
 C                 -0.82257800    1.72552200   -3.39774500
 C                 -3.14134500    2.61099200   -3.05945700
 H                  0.23500300    4.81596900    1.65415900
 H                 -0.82500000    1.37242500    2.59851500
 C                  1.11406800    2.24043500    2.75887600
 C                 -1.00488000    3.23098700    3.66745200
 H                 -1.43376300   -5.72173800    0.12680500
 H                 -2.22184700   -5.34907900   -1.40971500
 H                 -0.06147900    5.80169400   -0.58606200
 H                  0.04944800    1.25171800   -2.94276100
 H                 -0.50431000    2.67485600   -3.84216900
 H                 -1.17690900    1.07989700   -4.20863400
 H                 -3.95606600    2.83533700   -2.36716200
 H                 -3.53547100    1.95732100   -3.84469100
 H                 -2.84555900    3.55167100   -3.53619100
 H                  1.58108100    1.64957900    1.97068200
 H                  1.31843200    1.74572000    3.71398200
 H                  1.60412000    3.21949300    2.77998700
 H                 -2.07090400    3.42268400    3.52260000
 H                 -0.50155700    4.20104500    3.73809100
 H                 -0.87596400    2.72830200    4.63177100

85
1_P_E_CAAC
# Electronic energy = -1776.343709 a.u,
# Free energy = -1775.668076 a.u.
 Au                 0.59516600   -0.45871900    0.07229700
 H                  2.80613700   -2.80426400   -0.06850500
 C                  3.31772900   -1.84658700   -0.08483100
 C                  2.63574000   -0.68865900   -0.03830400
 C                  4.79140600   -1.91340600   -0.16002100
 O                  5.55721700   -0.97075700   -0.17603300
 O                  5.21366400   -3.19271600   -0.20885300
 C                  6.62521400   -3.36580000   -0.28407300
 H                  6.79366200   -4.44274200   -0.31537900
 H                  7.02994200   -2.89661300   -1.18503500
 H                  7.12024100   -2.93406100    0.59017800
 C                  3.33819200    0.62328200   -0.10506600
 O                  3.66077400    1.07559700    1.12082600
 O                  3.48049200    1.28098700   -1.11394000
 C                  4.19666300    2.39279000    1.15398900
 H                  4.37369400    2.61719500    2.20668200
 H                  5.13726400    2.44407500    0.59911700
 H                  3.49073500    3.11150000    0.72691200
 C                 -1.42191600   -0.08031900    0.20479400
 C                 -2.61668400   -1.00323600    0.41465100
 N                 -1.84789700    1.15481500    0.09554800
 C                 -2.91589500   -1.77586100   -0.91900700
 C                 -2.41226800   -2.07893800    1.52042900
 C                 -3.73235300   -0.00650500    0.81391000
 C                 -3.33054000    1.36307700    0.26095000
 C                 -0.95253700    2.25129100   -0.22330800
 H                 -3.02306000   -1.05622200   -1.73840000
 C                 -1.78523100   -2.76480600   -1.26195600
 C                 -4.21767100   -2.58467400   -0.76727800
 H                 -2.16548300   -1.56756100    2.45927700
 C                 -1.30097000   -3.08396300    1.17612900
 C                 -3.72942900   -2.86416600    1.68505500
 H                 -4.72621200   -0.28743700    0.46650600
 H                 -3.77633600    0.04751400    1.90752700
 C                 -3.99608500    1.69139600   -1.07694100
 C                 -3.63726400    2.49093600    1.24194300
 C                 -0.66145500    2.51955400   -1.57458500
 C                 -0.35428900    2.97544700    0.82432300
 H                 -2.03603600   -3.26768900   -2.20394200
 H                 -0.83890500   -2.23893000   -1.42447200
 C                 -1.62875500   -3.80304400   -0.13956700
 H                 -5.08070500   -1.93408800   -0.59406500
 H                 -4.41306900   -3.11165200   -1.70907300
 C                 -4.07109600   -3.60089500    0.37716800
 H                 -0.33001100   -2.58353100    1.10340300
 H                 -1.22190400   -3.81284400    1.99206700
 H                 -3.61282200   -3.58907100    2.49943900
 H                 -4.55278700   -2.19996500    1.97151000
 H                 -3.60456300    2.62604600   -1.48554900
 H                 -5.06913400    1.82341500   -0.91196400
 H                 -3.86586700    0.90084300   -1.81788800
 H                 -3.25461600    3.45102100    0.88467300
 H                 -3.22840900    2.28968400    2.23322900
 H                 -4.72312800    2.57830600    1.34154500
 C                  0.18298400    3.59424700   -1.85546700
 C                 -1.12782000    1.64352200   -2.73015800
 C                  0.47968300    4.04120500    0.48291200
 C                 -0.47845400    2.59552800    2.29350500
 H                 -0.81514900   -4.49119800   -0.39296200
 C                 -2.94152100   -4.58293900    0.02906700
 H                 -5.01259100   -4.14735900    0.50237800
 H                  0.43230700    3.81510800   -2.88848100
 C                  0.73688200    4.36113000   -0.84193900
 H                 -1.80935200    0.88705700   -2.33701100
 C                  0.05926300    0.89370500   -3.35184400
 C                 -1.87357200    2.43958000   -3.80845400
 H                  0.95403900    4.61503100    1.27337800
 H                 -1.17648500    1.75842800    2.37610400
 C                  0.87329600    2.10704700    2.83456000
 C                 -1.00318500    3.75156800    3.15490000
 H                 -2.83404600   -5.33215900    0.82335000
 H                 -3.18556800   -5.12234000   -0.89480900
 H                  1.39444900    5.18993100   -1.08452300
 H                  0.58013000    0.28482300   -2.60699700
 H                  0.79002000    1.58762300   -3.77923000
 H                 -0.29045400    0.23318100   -4.15255700
 H                 -2.69987200    3.02509200   -3.39578600
 H                 -2.28356500    1.75872000   -4.56157100
 H                 -1.20247100    3.13256400   -4.32665800
 H                  1.28129700    1.29237500    2.23044400
 H                  0.76170200    1.75037700    3.86404000
 H                  1.61017900    2.91754900    2.84022800
 H                 -1.94071600    4.16309400    2.77188400
 H                 -0.27695000    4.57002000    3.20048800
 H                 -1.17391200    3.41035600    4.18128200

85
TS1_P_Z_CAAC
# Electronic energy = -1776.229632 a.u,
# Free energy = -1775.565202 a.u.
# Imaginary frequency = -457.93
 Au                 0.77043300   -0.34496400   -0.29582100
 H                  2.35559500   -0.83145300   -0.19337600
 C                  3.93644500   -0.34857900   -0.00380700
 C                  4.15631500    0.58794900    0.78657500
 C                  4.50201200   -1.32999000   -0.94333100
 C                  3.47504600    1.57061600    1.57933700
 O                  3.88387900   -2.03839600   -1.70100500
 O                  3.21759600    2.70005400    1.21074600
 O                  3.13728500    1.08229400    2.78528900
 O                  5.83680000   -1.32074900   -0.84426300
 C                  2.41695000    1.98587600    3.62143700
 H                  2.23977900    1.44749800    4.55244100
 H                  3.00165400    2.88908800    3.81564200
 C                  6.51274100   -2.22264400   -1.72280100
 H                  7.57449800   -2.08928700   -1.51706900
 H                  6.21548100   -3.25522500   -1.52312000
 H                  6.29681800   -1.98289000   -2.76697100
 H                  1.46680400    2.27012200    3.16165000
 C                 -1.19552800    0.27403000   -0.41469500
 C                 -1.78119000    1.61833800   -0.83458200
 N                 -2.17349100   -0.53670500   -0.09454900
 C                 -1.60689500    2.63970200    0.34621300
 C                 -1.11777700    2.26152300   -2.08589700
 C                 -3.25858200    1.25107600   -1.11570800
 C                 -3.57017700   -0.00693800   -0.30127800
 C                 -1.93895300   -1.84397200    0.48484600
 H                 -2.02359500    2.20660800    1.26254000
 C                 -0.12358200    2.98292500    0.57639900
 C                 -2.34660900    3.94825100    0.01167000
 H                 -1.19388300    1.55326500   -2.92054200
 C                  0.35661700    2.63189000   -1.85633000
 C                 -1.88316500    3.55588400   -2.42970000
 H                 -3.96679900    2.04664800   -0.88615300
 H                 -3.36326500    1.02344000   -2.18273900
 C                 -4.25573000    0.29022600    1.03403200
 C                 -4.43828400   -0.99326000   -1.07820000
 C                 -1.76659700   -1.94486900    1.87840000
 C                 -1.84763000   -2.96425400   -0.36044200
 H                 -0.05177500    3.68684700    1.41488600
 H                  0.45218500    2.09577700    0.85735500
 C                  0.48037800    3.61644700   -0.68595700
 H                 -3.42475200    3.78905800   -0.09278800
 H                 -2.21754600    4.64525000    0.84871500
 C                 -1.76406800    4.56346200   -1.27149400
 H                  0.96184500    1.73992800   -1.66472600
 H                  0.74978700    3.08844600   -2.77303800
 H                 -1.45694200    3.98896600   -3.34242400
 H                 -2.93777100    3.34757100   -2.64427200
 H                 -4.35931800   -0.62181900    1.62689500
 H                 -5.26058700    0.67288100    0.83431300
 H                 -3.72543400    1.03860500    1.62523300
 H                 -4.57387300   -1.93039400   -0.53111900
 H                 -4.02406000   -1.21177400   -2.06353900
 H                 -5.42507000   -0.54419700   -1.22456200
 C                 -1.59683400   -3.22000600    2.41961100
 C                 -1.65104500   -0.73887300    2.80166900
 C                 -1.67616600   -4.21407200    0.23632900
 C                 -1.81432700   -2.86901600   -1.87953900
 H                  1.53563800    3.83301100   -0.49896700
 C                 -0.28398100    4.90275300   -1.03270800
 H                 -2.31918900    5.47427700   -1.52329400
 H                 -1.45836700   -3.32660700    3.49116200
 C                 -1.57196600   -4.34796300    1.61287600
 H                 -1.87830500    0.15930200    2.22528300
 C                 -0.20977800   -0.58527700    3.30956700
 C                 -2.62525100   -0.80062100    3.98436600
 H                 -1.59947500   -5.09509100   -0.39338700
 H                 -2.00919300   -1.83197900   -2.16385000
 C                 -0.41339300   -3.21845300   -2.40286000
 C                 -2.86966500   -3.75857600   -2.54842500
 H                  0.14652400    5.36584200   -1.92944300
 H                 -0.19381300    5.63143900   -0.21711400
 H                 -1.43831500   -5.33026600    2.05517000
 H                  0.49941000   -0.48783900    2.48132600
 H                  0.09450600   -1.44932100    3.90972100
 H                 -0.13007000    0.30688400    3.93981900
 H                 -3.65925400   -0.95178900    3.66248000
 H                 -2.58177200    0.13277600    4.55520600
 H                 -2.36911500   -1.61418800    4.67109900
 H                  0.35224100   -2.57845000   -1.95290800
 H                 -0.37234200   -3.08874200   -3.48947900
 H                 -0.15462900   -4.25853800   -2.17784600
 H                 -3.87479100   -3.57079800   -2.16099500
 H                 -2.64806900   -4.82019100   -2.39634300
 H                 -2.88165700   -3.58075500   -3.62876400

85
1_P_Z_CAAC
# Electronic energy = -1776.345423 a.u,
# Free energy = -1775.670904 a.u.
 Au                 0.50888700    0.78609000    0.26768500
 H                  3.22493700    3.84179900    0.20293000
 C                  2.36237100    3.23337500   -0.06634800
 C                  2.05795100    2.10344200    0.59888300
 C                  1.62914600    3.79933300   -1.21621900
 C                  2.97542800    1.75719900    1.71809600
 O                  1.95488100    4.82489400   -1.78086300
 O                  3.11986500    2.38843200    2.74431100
 O                  3.62196300    0.59867500    1.47930600
 O                  0.56124800    3.07558100   -1.60329900
 C                  4.47805800    0.14605000    2.52225700
 H                  4.86148800   -0.81994300    2.19219600
 H                  5.30676000    0.84210700    2.68091100
 C                 -0.16020900    3.57029300   -2.72180800
 H                 -0.94548100    2.83781300   -2.91366200
 H                 -0.60400700    4.54577400   -2.50387600
 H                  0.48794600    3.66339400   -3.59748200
 H                  3.92787200    0.03451100    3.46034400
 C                 -0.97870900   -0.57050600   -0.12339800
 C                 -2.49699600   -0.43419500   -0.08537500
 N                 -0.66572500   -1.78549500   -0.50236100
 C                 -2.98757700   -0.41172600    1.40437000
 C                 -3.03521500    0.86475900   -0.75564400
 C                 -2.96129800   -1.68540200   -0.87227300
 C                 -1.81729400   -2.70068000   -0.82353900
 C                  0.71142900   -2.23185400   -0.58502000
 H                 -2.59348700   -1.29074000    1.92793800
 C                 -2.51963100    0.86452100    2.13033400
 C                 -4.52722100   -0.43564200    1.44298700
 H                 -2.67707500    0.88986600   -1.79310300
 C                 -2.59286500    2.14355300   -0.02619000
 C                 -4.57673800    0.81663200   -0.73858500
 H                 -3.88504200   -2.12646100   -0.49864100
 H                 -3.14046100   -1.39865200   -1.91448300
 C                 -1.99985800   -3.75382700    0.27038000
 C                 -1.62280800   -3.41449000   -2.15838300
 C                  1.33125900   -2.76415100    0.56053600
 C                  1.40603600   -2.06290800   -1.79754800
 H                 -2.87758800    0.82702900    3.16649500
 H                 -1.42704500    0.91547600    2.17223000
 C                 -3.08028700    2.11257700    1.42915900
 H                 -4.92924700   -1.35517000    1.00574500
 H                 -4.85073400   -0.42540000    2.49084000
 C                 -5.08723500    0.79668400    0.71366400
 H                 -1.50615600    2.26272600   -0.06290700
 H                 -3.02287900    3.00931100   -0.54570600
 H                 -4.96624400    1.70132600   -1.25629100
 H                 -4.95230400   -0.05683400   -1.28372000
 H                 -1.12614000   -4.40686400    0.32957700
 H                 -2.86401100   -4.37559200    0.01974300
 H                 -2.17871600   -3.31018600    1.25173100
 H                 -0.73337900   -4.05069100   -2.15099500
 H                 -1.55023800   -2.71027900   -2.98856400
 H                 -2.49187000   -4.05347100   -2.34029800
 C                  2.64548200   -3.21726300    0.43472900
 C                  0.69199200   -2.76359600    1.94289600
 C                  2.72027800   -2.52669200   -1.86225100
 C                  0.83461100   -1.32113500   -2.99935300
 H                 -2.72868300    3.00889900    1.95079600
 C                 -4.61562200    2.06448400    1.44280800
 H                 -6.18222800    0.75388700    0.71358900
 H                  3.14710500   -3.63292300    1.30352900
 C                  3.33171900   -3.11689900   -0.76591800
 H                 -0.33536100   -2.40821500    1.84661500
 C                  1.42030200   -1.77602600    2.86676000
 C                  0.65862300   -4.15556600    2.58542100
 H                  3.28067000   -2.40280100   -2.78376700
 H                 -0.21119500   -1.08210200   -2.79088500
 C                  1.56297200    0.01495300   -3.21082800
 C                  0.88739400   -2.16304500   -4.28090200
 H                 -5.02417400    2.95671300    0.95204700
 H                 -4.98775700    2.06300400    2.47506200
 H                  4.35495300   -3.47187600   -0.83963400
 H                  1.45478700   -0.77547400    2.42692800
 H                  2.44995700   -2.09966000    3.05301600
 H                  0.90750400   -1.71279300    3.83233800
 H                  0.18507900   -4.90164800    1.94172400
 H                  0.10306500   -4.12071400    3.52824700
 H                  1.66860200   -4.51105000    2.81560900
 H                  1.50976100    0.64763100   -2.32027300
 H                  1.11046500    0.56162500   -4.04562700
 H                  2.62018100   -0.14457800   -3.44797400
 H                  0.42646900   -3.14581200   -4.14890500
 H                  1.92002000   -2.32276300   -4.60835600
 H                  0.36528300   -1.64702500   -5.09341900

69
2_R_CAAC
# Electronic energy = -1342.636129 a.u,
# Free energy = -1342.076814 a.u.
 Au                -0.05580600   -1.71287000    0.08809100
 C                  1.66982900    0.89598000   -0.48541100
 N                 -0.63223500    1.08850600   -0.26107500
 C                 -0.21591800    2.49804100   -0.59779800
 C                 -2.00567700    0.76737800    0.06801700
 C                 -3.74961900    0.55224200    1.70245400
 H                 -4.08369200    0.57127400    2.73545000
 C                  0.33170200    0.19913100   -0.24064000
 C                  2.43226500    1.05953900    0.87898100
 H                  1.76585900    1.52647700    1.61184300
 C                 -1.43449900    0.97670400    2.57772600
 H                 -0.45071200    1.21727800    2.17160600
 C                  2.63958000    0.16107400   -1.45581300
 H                  2.11878400   -0.00360000   -2.40710200
 C                  2.91350200   -0.29763700    1.42709800
 H                  3.42728500   -0.12324700    2.38039500
 H                  2.06690300   -0.95945500    1.63689100
 C                  1.20680000    2.24067800   -1.09546100
 H                  1.85568900    3.08321200   -0.86238900
 H                  1.18846200    2.13575000   -2.18595700
 C                 -4.22330700    0.16387500   -0.61995000
 H                 -4.92716900   -0.12024300   -1.39636900
 C                 -2.40506300    0.79958300    1.41767800
 C                  3.14728300   -1.18196000   -0.90501600
 H                  2.32318300   -1.89068700   -0.77625300
 H                  3.83444000   -1.62192100   -1.63829200
 C                  3.67489900    1.94525300    0.66983600
 H                  3.40220200    2.95713100    0.35540200
 H                  4.19273600    2.04869500    1.63117600
 C                 -4.65724600    0.25646100    0.69524200
 H                 -5.69831400    0.06809900    0.93896300
 C                  3.87322800   -0.96608300    0.42987200
 H                  4.19861900   -1.93260900    0.83021500
 C                 -0.27539400    3.40511000    0.63273000
 H                 -1.30042500    3.48911900    1.00211400
 H                  0.05715900    4.40484600    0.33989300
 H                  0.36820700    3.06151600    1.44414500
 C                 -2.89171700    0.40546300   -0.96333700
 C                  3.86727000    1.06777900   -1.68478900
 H                  4.53511200    0.58340100   -2.40721800
 H                  3.57319300    2.02817000   -2.12190900
 C                 -1.28792000   -0.34195000    3.35175100
 H                 -0.96981800   -1.15579400    2.69160400
 H                 -2.23517600   -0.63440000    3.81736500
 H                 -0.54030300   -0.23239800    4.14463100
 C                 -2.45190000    0.16361400   -2.40071200
 H                 -1.40505700    0.46132200   -2.49670100
 C                 -2.52406500   -1.33431100   -2.73266200
 H                 -1.91584400   -1.92333000   -2.03817700
 H                 -2.15558400   -1.51404400   -3.74822100
 H                 -3.55435100   -1.70184300   -2.67650400
 C                 -1.84581200    2.10486400    3.53082800
 H                 -1.99473200    3.05299300    3.00713000
 H                 -1.07016800    2.25389000    4.28916200
 H                 -2.77592000    1.86194000    4.05560000
 C                  5.09143300   -0.05945900    0.19744800
 H                  5.78347600   -0.53527400   -0.50877100
 H                  5.63669700    0.09282400    1.13752900
 C                  4.61475300    1.29194200   -0.35723200
 H                  5.47625700    1.94644000   -0.53137300
 C                 -1.09870300    3.10392600   -1.68528900
 H                 -2.14101200    3.18152700   -1.36361900
 H                 -1.04904100    2.53369600   -2.61389400
 H                 -0.73546800    4.11411900   -1.89487100
 C                 -3.27619000    0.97058100   -3.41148900
 H                 -3.28759000    2.03761900   -3.17296400
 H                 -4.31418800    0.62302800   -3.44332300
 H                 -2.85884300    0.84978400   -4.41654500
 F                 -0.46929100   -3.69166600    0.40926000

86
TS2_P _Me_Z_CAAC
# Electronic energy = -1690.220250 a.u,
# Free energy = -1689.532844 a.u.
# Imaginary frequency = -183.88
 Au                -0.24543900   -0.96788600   -0.45255800
 C                 -1.59983200   -3.33155000   -1.07482300
 C                 -1.94560200   -2.27730200   -0.49111800
 F                  0.11864000   -2.96782100   -2.41672600
 C                 -3.10004100   -1.82505200    0.30698100
 C                 -3.71444900   -0.59778300    0.03517800
 C                 -3.57436300   -2.61023800    1.36457400
 C                 -4.80435000   -0.17890400    0.79128400
 H                 -3.32969000    0.02952700   -0.76364100
 C                 -4.65067800   -2.17498100    2.13183200
 H                 -3.08768800   -3.55443400    1.58889900
 C                 -5.27342200   -0.96175500    1.84423500
 H                 -5.27655100    0.77216700    0.56540300
 H                 -5.00558700   -2.78865900    2.95434100
 H                 -6.11612400   -0.62641700    2.44096900
 C                 -1.55300700   -4.71938600   -1.50014500
 H                 -2.40221700   -5.21238400   -1.00698000
 H                 -1.64592800   -4.82284700   -2.58109900
 H                 -0.63376400   -5.20537000   -1.16757600
 C                  1.12121800    0.50226300   -0.14018700
 C                  2.62818000    0.43016400    0.08518600
 N                  0.73412200    1.75231700   -0.07968700
 C                  2.90369100   -0.04257800    1.55819700
 C                  3.39164900   -0.54837900   -0.85144100
 C                  3.05578900    1.89308400   -0.18228100
 C                  1.83278500    2.77587200    0.07375900
 C                 -0.65839900    2.15056300   -0.11426900
 H                  2.34490300    0.59366700    2.25286600
 C                  2.48608700   -1.51088000    1.76829700
 C                  4.41034200    0.06278300    1.85935100
 H                  3.18517700   -0.26462200   -1.89049700
 C                  2.99582300   -2.01696700   -0.63187100
 C                  4.90106300   -0.41377800   -0.56323700
 H                  3.90360800    2.22556200    0.41514400
 H                  3.34545600    1.98017800   -1.23528100
 C                  1.82115700    3.40545000    1.46753400
 C                  1.70695000    3.88974200   -0.96188900
 C                 -1.37721900    2.21006700    1.09543000
 C                 -1.25732300    2.44799600   -1.35223500
 H                  2.69060500   -1.78384400    2.81105100
 H                  1.41037000   -1.64016700    1.60828900
 C                  3.27406300   -2.42852000    0.82015400
 H                  4.76113200    1.09779900    1.80320400
 H                  4.58218800   -0.26800300    2.89104700
 C                  5.20075500   -0.82997700    0.88858700
 H                  1.94490200   -2.18279100   -0.88654300
 H                  3.58395600   -2.64166700   -1.31569200
 H                  5.45281600   -1.06129600   -1.25519100
 H                  5.24812000    0.60986500   -0.74319800
 H                  0.89031000    3.95161300    1.63942000
 H                  2.64458300    4.12247400    1.52810800
 H                  1.95586300    2.67115100    2.26337600
 H                  0.78054800    4.45716200   -0.83570500
 H                  1.75671800    3.50289900   -1.98079600
 H                  2.54517800    4.57918100   -0.82508100
 C                 -2.69030500    2.68165400    1.04637700
 C                 -0.83612100    1.69639500    2.42361300
 C                 -2.57607500    2.90850700   -1.34145300
 C                 -0.58161700    2.20109200   -2.69402600
 H                  2.95857500   -3.46670100    0.97334800
 C                  4.77803700   -2.29198900    1.10267200
 H                  6.27357100   -0.72136200    1.08467900
 H                 -3.26678300    2.73640200    1.96464200
 C                 -3.28024300    3.05165900   -0.15403200
 H                  0.22193800    1.46171000    2.29829000
 C                 -1.53730300    0.38794900    2.81776300
 C                 -0.96377500    2.72419900    3.55421700
 H                 -3.06122300    3.14633600   -2.28326400
 H                  0.45394700    1.90389300   -2.51187700
 C                 -1.26181200    1.03152700   -3.42108700
 C                 -0.57605100    3.44806400   -3.58724000
 H                  5.34597100   -2.95112800    0.43406100
 H                  5.00193800   -2.59900800    2.13242300
 H                 -4.30152900    3.42008900   -0.16805300
 H                 -1.38973400   -0.38205700    2.05548600
 H                 -2.61519200    0.53550100    2.94433000
 H                 -1.13089000    0.01572300    3.76443100
 H                 -0.52598000    3.68965800    3.28598400
 H                 -0.45287300    2.35692600    4.45027300
 H                 -2.01216500    2.89386500    3.82187600
 H                 -1.23055100    0.11753500   -2.81882900
 H                 -0.75202600    0.82823500   -4.36858900
 H                 -2.31007900    1.26080400   -3.64235300
 H                 -0.15076600    4.31683600   -3.07741800
 H                 -1.58997400    3.71058700   -3.90762300
 H                  0.01438500    3.25850700   -4.48953400

86
2_P _Me_Z_CAAC
# Electronic energy = -1690.276783 a.u,
# Free energy = -1689.585835 a.u.
 Au                -0.34625500   -0.89550800   -0.36928600
 C                 -2.20255800   -3.18966900   -1.16381000
 C                 -2.06296400   -2.03750800   -0.51102900
 F                 -1.09510300   -3.71549200   -1.82048700
 C                 -3.22930100   -1.48679400    0.23409500
 C                 -3.72948500   -0.20984400   -0.06431100
 C                 -3.80235800   -2.17915900    1.31066600
 C                 -4.77539800    0.34099800    0.66840400
 H                 -3.27847400    0.36188900   -0.87175700
 C                 -4.84343200   -1.62446700    2.05232400
 H                 -3.41282100   -3.15880400    1.57469200
 C                 -5.33822900   -0.36211700    1.73330000
 H                 -5.14411200    1.33059900    0.41355800
 H                 -5.26560200   -2.18049200    2.88484600
 H                 -6.14788100    0.07276100    2.31176300
 C                 -3.37155800   -4.09062300   -1.38803800
 H                 -4.27716500   -3.66524600   -0.95321700
 H                 -3.53494000   -4.23987500   -2.46130400
 H                 -3.19905200   -5.07573600   -0.93982700
 C                  1.24503900    0.38530200   -0.13026200
 C                  2.73837900    0.12459800    0.03804500
 N                  1.02613500    1.67577900   -0.05164700
 C                  3.01008000   -0.44397700    1.47596000
 C                  3.32885000   -0.90195200   -0.97076600
 C                  3.34300800    1.53086900   -0.19336700
 C                  2.24423600    2.54858800    0.11790100
 C                 -0.30586400    2.24492200   -0.09182800
 H                  2.56650500    0.22865200    2.21822100
 C                  2.41261900   -1.85352800    1.64950600
 C                  4.52861900   -0.54884600    1.71082800
 H                  3.12061200   -0.54607600   -1.98755800
 C                  2.75039700   -2.31467200   -0.79037200
 C                  4.85314700   -0.97880300   -0.74860900
 H                  4.23695600    1.73576500    0.39461700
 H                  3.62159600    1.61974200   -1.24941900
 C                  2.32510300    3.10855000    1.53911200
 C                  2.25047000    3.71653400   -0.86446800
 C                 -1.03707400    2.37349100    1.10450800
 C                 -0.84433600    2.62388500   -1.33598500
 H                  2.62473400   -2.19786000    2.66935200
 H                  1.32349100   -1.83475700    1.53714000
 C                  3.03178000   -2.82324600    0.63040700
 H                  5.01100800    0.43271600    1.67646100
 H                  4.69885600   -0.94390300    2.71990700
 C                  5.15385500   -1.49370800    0.67084200
 H                  1.67346300   -2.32297700   -0.98727400
 H                  3.21653200   -2.98189200   -1.52612200
 H                  5.28709400   -1.66102300   -1.48961700
 H                  5.32310500   -0.00125700   -0.90446200
 H                  1.47399000    3.76185400    1.74663600
 H                  3.23558500    3.70829500    1.62510000
 H                  2.36523700    2.32442500    2.29723500
 H                  1.40016900    4.38566800   -0.70481000
 H                  2.24980000    3.37566100   -1.90067300
 H                  3.16633600    4.29295600   -0.70418400
 C                 -2.28856900    2.98972100    1.03691100
 C                 -0.58980700    1.78774800    2.43759000
 C                 -2.10284100    3.22882400   -1.34453900
 C                 -0.17319100    2.32054600   -2.66882100
 H                  2.58797000   -3.81691300    0.75783300
 C                  4.55116000   -2.89653700    0.84630100
 H                  6.23872600   -1.53461900    0.82108500
 H                 -2.87319900    3.09870200    1.94528100
 C                 -2.81112000    3.43486900   -0.16872300
 H                  0.42272000    1.39627200    2.32157200
 C                 -1.48797200    0.60328300    2.82645800
 C                 -0.57307200    2.82736900    3.56479200
 H                 -2.53931900    3.53026900   -2.29195600
 H                  0.82493500    1.92165400   -2.47253000
 C                 -0.95202600    1.22943500   -3.41823800
 C                 -0.02743700    3.56837100   -3.54868500
 H                  4.99936800   -3.59300900    0.12634800
 H                  4.77418600   -3.27683400    1.85137400
 H                 -3.78538900    3.91340200   -0.19648500
 H                 -1.46008500   -0.17950700    2.06343300
 H                 -2.53022200    0.91637000    2.94918300
 H                 -1.14866300    0.17113200    3.77416200
 H                  0.02106200    3.70826800    3.30658300
 H                 -0.14824700    2.38636800    4.47254200
 H                 -1.58615000    3.16562600    3.80750500
 H                 -1.02293900    0.31453700   -2.82058800
 H                 -0.44925200    0.98513600   -4.36015700
 H                 -1.96891600    1.56234300   -3.65370800
 H                  0.46892900    4.38684900   -3.01986100
 H                 -1.00372300    3.93116900   -3.88722200
 H                  0.56138600    3.33109200   -4.44082800

86
TS2_P _Me_E_CAAC
# Electronic energy = -1690.235593 a.u,
# Free energy = -1689.549021 a.u.
# Imaginary frequency = -317.08
 Au                -0.69925400   -0.40977800    0.06539100
 C                 -1.91043900   -2.66507300   -0.05426900
 C                 -2.50731600   -1.55452600   -0.05919000
 F                 -3.37399200   -4.27208900    0.07049800
 C                 -3.83837500   -0.94525000   -0.05142100
 C                 -4.00398200    0.42092200   -0.31228600
 C                 -4.96674900   -1.73322500    0.21842400
 C                 -5.27164000    0.99295900   -0.29970000
 H                 -3.13418300    1.03296100   -0.52957500
 C                 -6.23099400   -1.15364200    0.23336100
 H                 -4.81536100   -2.79414300    0.39586100
 C                 -6.38877300    0.20789900   -0.02281700
 H                 -5.38535600    2.05304700   -0.50580500
 H                 -7.09954400   -1.77056000    0.44429400
 H                 -7.37862200    0.65427900   -0.00953600
 C                 -0.84653200   -3.66884100   -0.11037300
 H                  0.10791200   -3.18201400   -0.32761200
 H                 -0.76759200   -4.20184400    0.83932300
 H                 -1.06137900   -4.38750900   -0.90245700
 C                  0.96419700    0.75792300    0.18167800
 C                  1.10272200    2.26900300    0.32270000
 N                  2.15091900    0.21315700    0.10061700
 C                  0.71688200    2.96215800   -1.03196700
 C                  0.20263100    2.90017300    1.42541900
 C                  2.59825500    2.41877200    0.69565600
 C                  3.31860400    1.16503000    0.19779100
 C                  2.35550800   -1.20760000   -0.09894500
 H                  1.29592800    2.51089500   -1.84507900
 C                 -0.78650900    2.81177600   -1.33559000
 C                  1.02656000    4.46835300   -0.94619900
 H                  0.42738700    2.40677200    2.37901800
 C                 -1.29762800    2.77304700    1.11952500
 C                  0.54131200    4.40185500    1.52327900
 H                  3.06750400    3.31674900    0.29612200
 H                  2.68095400    2.46692900    1.78687300
 C                  3.98037100    1.35456500   -1.16774800
 C                  4.36967700    0.67424800    1.18855000
 C                  2.39374200   -1.72048800   -1.40916700
 C                  2.48363900   -2.03724800    1.03073500
 H                 -0.99941300    3.30586700   -2.29121300
 H                 -1.05830600    1.75732200   -1.45609800
 C                 -1.62320900    3.45363500   -0.21729900
 H                  2.09574400    4.65244100   -0.80483400
 H                  0.75424100    4.93428000   -1.90097900
 C                  0.21370100    5.10473400    0.19348800
 H                 -1.60279900    1.72164200    1.09758800
 H                 -1.86338800    3.24902200    1.92962100
 H                 -0.04994600    4.84616400    2.33281500
 H                  1.59517100    4.55195200    1.78184800
 H                  4.40864800    0.41556300   -1.52624900
 H                  4.79687500    2.07373300   -1.05847400
 H                  3.28823700    1.74166700   -1.91801100
 H                  4.80506500   -0.27997900    0.87899500
 H                  3.96224900    0.57447600    2.19561000
 H                  5.17395300    1.41461800    1.22632700
 C                  2.66808000   -3.08165400   -1.56384400
 C                  2.04267100   -0.90515100   -2.64662500
 C                  2.75194400   -3.39047100    0.81621100
 C                  2.23937100   -1.55696800    2.45448400
 H                 -2.68893200    3.32998800   -0.44208900
 C                 -1.28370300    4.94832000   -0.11423900
 H                  0.46662900    6.16796000    0.27208400
 H                  2.70325200   -3.50273100   -2.56390300
 C                  2.86893600   -3.90744900   -0.46678200
 H                  1.91861300    0.13862900   -2.35195700
 C                  0.69782400   -1.37478900   -3.22243200
 C                  3.12820600   -0.96956500   -3.72747300
 H                  2.85086500   -4.05356700    1.67000200
 H                  2.12607000   -0.47018200    2.43989900
 C                  0.92193300   -2.14030800    2.98721200
 C                  3.39626200   -1.90416000    3.39953900
 H                 -1.88323200    5.41501000    0.67731400
 H                 -1.52862700    5.45829400   -1.05439200
 H                  3.08167600   -4.96207800   -0.61126100
 H                 -0.10148100   -1.30252500   -2.47735800
 H                  0.75353400   -2.41550600   -3.55906800
 H                  0.41858800   -0.75591100   -4.08165200
 H                  4.10964700   -0.67759000   -3.34405400
 H                  2.87262600   -0.29722600   -4.55282800
 H                  3.21718000   -1.97945500   -4.14150700
 H                  0.07691000   -1.86338900    2.34769300
 H                  0.72238900   -1.76432300    3.99614500
 H                  0.96728900   -3.23349900    3.03681500
 H                  4.35833600   -1.55729900    3.01234300
 H                  3.46913100   -2.98495200    3.55967100
 H                  3.23304300   -1.43860300    4.37693000

86
2_P _Me_E_CAAC
# Electronic energy = -1690.276179 a.u,
# Free energy = -1689.588317 a.u.
 Au                -0.73306600   -0.40066500    0.03929200
 C                 -2.28709800   -2.90796900   -0.34570900
 C                 -2.41020800   -1.59336100   -0.14679700
 F                 -3.42222700   -3.70182800   -0.50632500
 C                 -3.75281000   -0.95949100   -0.04496700
 C                 -4.09705000    0.11008800   -0.88632700
 C                 -4.68499500   -1.35371400    0.92612600
 C                 -5.32830200    0.74875800   -0.77393500
 H                 -3.38218700    0.44333300   -1.63484500
 C                 -5.91437000   -0.71003100    1.04607000
 H                 -4.43450500   -2.16777200    1.60042300
 C                 -6.24431900    0.34295500    0.19552900
 H                 -5.57034900    1.57072000   -1.44196000
 H                 -6.61634800   -1.03252200    1.81008900
 H                 -7.20195200    0.84603800    0.29072100
 C                 -1.07166000   -3.76652600   -0.46142100
 H                 -0.16921900   -3.16452900   -0.34458000
 H                 -1.07355700   -4.54673600    0.30872300
 H                 -1.03798100   -4.26266400   -1.43832000
 C                  0.96050800    0.73690700    0.24223000
 C                  1.14081200    2.24162800    0.40949900
 N                  2.13989500    0.16446500    0.22070600
 C                  0.89503500    2.94486500   -0.97306500
 C                  0.16911200    2.90351500    1.42856500
 C                  2.60553100    2.34131600    0.90075800
 C                  3.32415600    1.07200100    0.43657600
 C                  2.31122500   -1.24867400   -0.05076600
 H                  1.52968700    2.47553100   -1.73305000
 C                 -0.57970000    2.83603000   -1.40724300
 C                  1.24015600    4.44155000   -0.86069900
 H                  0.29492100    2.40651400    2.39854000
 C                 -1.30309900    2.81954300    0.99345400
 C                  0.54113800    4.39496200    1.55596500
 H                  3.13181100    3.23027800    0.55494900
 H                  2.60343900    2.37052800    1.99606100
 C                  4.11488700    1.26517300   -0.85828700
 C                  4.26679200    0.52542900    1.50509900
 C                  2.39546700   -1.68049200   -1.38870100
 C                  2.34969400   -2.15573500    1.02460900
 H                 -0.69412300    3.33317200   -2.37849900
 H                 -0.87051500    1.78942500   -1.54613300
 C                 -1.49232100    3.50508400   -0.36678800
 H                  2.29762100    4.59547400   -0.62491400
 H                  1.06721500    4.91332300   -1.83580500
 C                  0.34920200    5.10416500    0.20298500
 H                 -1.63620700    1.77801000    0.94160000
 H                 -1.92199400    3.31585800    1.75126000
 H                 -0.10311000    4.85914700    2.31242400
 H                  1.57376100    4.51464600    1.90258000
 H                  4.53087500    0.31531600   -1.20338100
 H                  4.94966300    1.94273600   -0.65819300
 H                  3.51177100    1.70091000   -1.65682500
 H                  4.69821000   -0.43555300    1.21067300
 H                  3.76670400    0.41480700    2.46860500
 H                  5.08757700    1.23694400    1.63492300
 C                  2.62510000   -3.03849700   -1.62097800
 C                  2.13550800   -0.77468700   -2.58533400
 C                  2.57775800   -3.50239800    0.73363000
 C                  2.04584900   -1.76444100    2.46413100
 H                 -2.53731000    3.40788900   -0.68230100
 C                 -1.11962100    4.98969800   -0.23497500
 H                  0.62474600    6.16016200    0.30322500
 H                  2.69413000   -3.39535700   -2.64419200
 C                  2.73839100   -3.94122600   -0.57320300
 H                  2.02211400    0.25014100   -2.22715000
 C                  0.81108300   -1.16240900   -3.26051900
 C                  3.27648300   -0.79869600   -3.60924400
 H                  2.60868900   -4.22171400    1.54635300
 H                  1.94205000   -0.67784900    2.51270700
 C                  0.70059800   -2.36491600    2.90012200
 C                  3.15541200   -2.18650400    3.43518000
 H                 -1.77228300    5.47631300    0.50084100
 H                 -1.26558500    5.50490400   -1.19296900
 H                  2.91807800   -4.99242100   -0.77668200
 H                 -0.02006100   -1.12945300   -2.54822200
 H                  0.86119100   -2.17453700   -3.67654800
 H                  0.58829000   -0.47042700   -4.07979700
 H                  4.24296800   -0.56402000   -3.15506200
 H                  3.08516700   -0.06421600   -4.39849200
 H                  3.36051600   -1.78030700   -4.08774200
 H                 -0.10961500   -2.04412800    2.23702500
 H                  0.45652300   -2.04488700    3.91872800
 H                  0.73556800   -3.45980800    2.88907000
 H                  4.13598700   -1.81775400    3.12204000
 H                  3.21776200   -3.27690600    3.51665200
 H                  2.94679400   -1.79418800    4.43594200

36
1_R_PPh3
# Electronic energy = -1172.521486 a.u,
# Free energy = -1172.286769 a.u.
 Au                -2.22691600   -0.00146900   -0.00702400
 H                 -3.84662500   -0.00244100   -0.01325800
 P                  0.14159800   -0.00003800    0.00208800
 C                  0.88699500    0.23883700   -1.64983400
 C                  2.04159400    1.00079400   -1.84931000
 C                  0.27930500   -0.39152100   -2.74158600
 C                  2.58332400    1.12451600   -3.12585200
 H                  2.51679500    1.50077700   -1.01105700
 C                  0.82723100   -0.27023900   -4.01365600
 H                 -0.62566100   -0.97546600   -2.59555700
 C                  1.97913100    0.48865600   -4.20691100
 H                  3.47829000    1.72058000   -3.27434800
 H                  0.34946600   -0.76219900   -4.85478700
 H                  2.40273500    0.58873700   -5.20139100
 C                  0.87987100   -1.55244400    0.62442800
 C                  0.26405800   -2.18395200    1.71085800
 C                  2.03614000   -2.10802900    0.06999300
 C                  0.80548700   -3.34941600    2.24196500
 H                 -0.64234600   -1.76442800    2.13976500
 C                  2.57137000   -3.27851700    0.60076100
 H                  2.51837000   -1.63174700   -0.77807700
 C                  1.95899800   -3.89829400    1.68661700
 H                  0.32129200   -3.83267300    3.08450800
 H                  3.46737100   -3.70664700    0.16240800
 H                  2.37727800   -4.81212400    2.09704400
 C                  0.87570400    1.31570800    1.03666000
 C                  0.26921900    2.57689700    1.02003500
 C                  2.01856000    1.11092100    1.81409300
 C                  0.80706400    3.62184100    1.76299600
 H                 -0.62690000    2.73987300    0.42682700
 C                  2.55023900    2.15847500    2.56149300
 H                  2.49295500    0.13482100    1.84076400
 C                  1.94748800    3.41313700    2.53522800
 H                  0.33016700    4.59656300    1.74506100
 H                  3.43597000    1.99152700    3.16642200
 H                  2.36259500    4.22721600    3.12133200

52
TS1_P_E_PPh3
# Electronic energy = -1705.400650 a.u,
# Free energy = -1705.065849 a.u.
# Imaginary frequency = -860.68
 Au                 0.77651300    0.42454700   -0.05692800
 H                  1.66787700    1.83240800   -0.28661000
 C                  2.89429800    0.59007800   -0.03658900
 C                  2.72975400   -0.68997200    0.07357500
 C                  4.05599100    1.50159900   -0.00180800
 O                  5.19030500    1.08864400    0.09378300
 O                  3.72788100    2.79107300   -0.08182500
 C                  4.82554200    3.70328200   -0.04177200
 H                  4.38635100    4.69730100   -0.12047300
 H                  5.37470200    3.60499700    0.89794900
 H                  5.50788000    3.52354000   -0.87628300
 C                  3.54068100   -1.85820800    0.34577800
 O                  4.01152900   -2.40648400   -0.78646100
 O                  3.72602100   -2.31905100    1.45352500
 C                  4.79426200   -3.58591400   -0.60684700
 H                  5.07870600   -3.90621400   -1.60931400
 H                  5.68775700   -3.37521000   -0.01363400
 H                  4.21419900   -4.36974000   -0.11233200
 P                 -1.48173300   -0.00865900   -0.01127300
 C                 -2.30643600    0.78569300    1.41493500
 C                 -2.00530400    2.12531700    1.68982300
 C                 -3.22938000    0.10833700    2.21499500
 C                 -2.62931500    2.77893000    2.74560400
 H                 -1.28058300    2.65323300    1.07608300
 C                 -3.84616300    0.76603300    3.27656400
 H                 -3.46662500   -0.93185800    2.01776600
 C                 -3.54957200    2.09930400    3.54136400
 H                 -2.39121800    3.81760500    2.95130500
 H                 -4.55827100    0.23174700    3.89752700
 H                 -4.03111900    2.60856500    4.37037500
 C                 -2.37245800    0.61079500   -1.48216000
 C                 -1.77344400    0.45409400   -2.73657300
 C                 -3.63358700    1.20451700   -1.38868300
 C                 -2.43332200    0.87854500   -3.88399300
 H                 -0.78769200    0.00304900   -2.81575300
 C                 -4.28868100    1.63321300   -2.54031500
 H                 -4.10447100    1.33778700   -0.41964100
 C                 -3.69133700    1.46951000   -3.78666400
 H                 -1.96168600    0.75409300   -4.85345800
 H                 -5.26646200    2.09774000   -2.46055800
 H                 -4.20322800    1.80686700   -4.68254900
 C                 -1.95085700   -1.77498400    0.09358700
 C                 -1.09750900   -2.65761500    0.76243800
 C                 -3.15027000   -2.25141800   -0.44601500
 C                 -1.44458900   -3.99777800    0.89946400
 H                 -0.15468200   -2.29946800    1.16699900
 C                 -3.49085000   -3.59376700   -0.31209500
 H                 -3.81747700   -1.57803400   -0.97515300
 C                 -2.64020500   -4.46681200    0.36187300
 H                 -0.77481200   -4.67545200    1.41896500
 H                 -4.42045900   -3.95795800   -0.73804500
 H                 -2.90659400   -5.51446600    0.46213800

52
1_P_E_PPh3
# Electronic energy = -1705.520877 a.u,
# Free energy = -1705.177716 a.u.
 Au                -0.66475900    0.05620100    0.04755200
 H                 -3.12576400    2.05631400   -0.21834300
 C                 -3.52603500    1.06153600   -0.04961600
 C                 -2.72090300   -0.00396700    0.10238200
 C                 -5.00102900    0.97051500   -0.00098600
 O                 -5.65535500   -0.03693400    0.17653400
 O                 -5.56212300    2.18054600   -0.18421700
 C                 -6.98661800    2.20374700   -0.15321600
 H                 -7.27200100    3.24398600   -0.31206300
 H                 -7.40521300    1.57468200   -0.94349400
 H                 -7.36209800    1.85426600    0.81228900
 C                 -3.28799100   -1.35491800    0.37968900
 O                 -3.56873800   -2.01918400   -0.75299700
 O                 -3.37446700   -1.84745200    1.48428000
 C                 -4.10569900   -3.32577300   -0.56865600
 H                 -4.26345600   -3.72731000   -1.57017000
 H                 -3.41093900   -3.96249100   -0.01391500
 H                 -5.05552900   -3.27848700   -0.03010300
 P                  1.67622400    0.08804100   -0.00931100
 C                  2.38755600   -1.20718700   -1.08269000
 C                  1.73337900   -1.50296100   -2.28416500
 C                  3.56489300   -1.88389000   -0.75291000
 C                  2.25860200   -2.45643300   -3.14924700
 H                  0.81074100   -0.98901000   -2.54134400
 C                  4.08375600   -2.84167400   -1.61962100
 H                  4.07573700   -1.66901900    0.18050400
 C                  3.43356500   -3.12688500   -2.81714300
 H                  1.74500700   -2.68081100   -4.07855400
 H                  4.99616900   -3.36714200   -1.35603800
 H                  3.83913300   -3.87601800   -3.49003000
 C                  2.37169300    1.65934500   -0.62887400
 C                  1.79437900    2.85368900   -0.18203400
 C                  3.45798700    1.70365200   -1.50613500
 C                  2.30547200    4.07664000   -0.60097000
 H                  0.94379200    2.82561600    0.49434200
 C                  3.96244300    2.93109600   -1.92794800
 H                  3.90926400    0.78375600   -1.86449300
 C                  3.38929900    4.11608300   -1.47561600
 H                  1.85266800    4.99830400   -0.24993100
 H                  4.80414900    2.95914300   -2.61271100
 H                  3.78342500    5.07125000   -1.80822500
 C                  2.45137100   -0.16074300    1.62502700
 C                  1.84562600   -1.05249700    2.51717500
 C                  3.63350800    0.48861400    1.99231600
 C                  2.42304800   -1.29861900    3.75803900
 H                  0.91928900   -1.55117000    2.24415000
 C                  4.20492700    0.24236100    3.23733900
 H                  4.10636500    1.18901700    1.31077900
 C                  3.60213500   -0.65103400    4.11896100
 H                  1.94627300   -1.98980600    4.44537900
 H                  5.12068500    0.75252000    3.51885200
 H                  4.04820000   -0.83806700    5.09081500

52
TS1_P_Z_PPh3
# Electronic energy = -1705.414761 a.u,
# Free energy = -1705.081753 a.u.
# Imaginary frequency = -550.63
 Au                 0.83712000    0.79804800    0.13419800
 H                  2.50288000    0.91741700    0.24602800
 C                  3.78362800   -0.04027400    0.14320600
 C                  3.62987800   -1.28186900    0.20066600
 C                  4.75574200    1.05663800   -0.00677900
 C                  2.53184200   -2.19407700    0.35772200
 O                  4.48949300    2.22981700   -0.11899400
 O                  2.04514500   -2.51119300    1.42823400
 O                  2.07818200   -2.63340500   -0.82748400
 O                  5.99766000    0.56179000   -0.00538000
 C                  0.93712800   -3.49006300   -0.76249500
 H                  0.10126300   -2.99294400   -0.26493100
 H                  0.67421600   -3.70965600   -1.79662000
 H                  1.17560500   -4.41336600   -0.22771400
 C                  7.03545200    1.53419900   -0.15082200
 H                  7.96752400    0.97008400   -0.13419900
 H                  6.93460600    2.07098700   -1.09736000
 H                  7.01262400    2.25167200    0.67320600
 P                 -1.43408000    0.25994100   -0.00844300
 C                 -1.71811400   -1.01302800   -1.28864100
 C                 -2.59240000   -2.08517400   -1.08817200
 C                 -1.01667900   -0.90932700   -2.49516300
 C                 -2.76003800   -3.04274500   -2.08491400
 H                 -3.13284800   -2.18159900   -0.15171300
 C                 -1.19424500   -1.86307800   -3.49125300
 H                 -0.32144600   -0.08881600   -2.65131300
 C                 -2.06347200   -2.93241700   -3.28549200
 H                 -3.43551800   -3.87630700   -1.92070500
 H                 -0.64411100   -1.77707800   -4.42263300
 H                 -2.19385900   -3.68243500   -4.05940000
 C                 -2.57311900    1.62581900   -0.40763300
 C                 -2.30013400    2.89165300    0.12173700
 C                 -3.71088300    1.43583400   -1.19714600
 C                 -3.16304000    3.95323000   -0.12818300
 H                 -1.41050300    3.04667300    0.72654300
 C                 -4.56835900    2.50265100   -1.44876900
 H                 -3.92584200    0.45910000   -1.61953100
 C                 -4.29650300    3.75937300   -0.91409000
 H                 -2.94520400    4.93292400    0.28450600
 H                 -5.44848200    2.35118500   -2.06560000
 H                 -4.96571700    4.59012600   -1.11498100
 C                 -2.06315300   -0.48420900    1.53451300
 C                 -1.23930800   -1.39643900    2.20667300
 C                 -3.33330400   -0.19370300    2.03830900
 C                 -1.69327200   -2.01800700    3.36458300
 H                 -0.24288600   -1.62627700    1.83455300
 C                 -3.77806200   -0.81503100    3.20231500
 H                 -3.97536700    0.51724000    1.52780800
 C                 -2.96105400   -1.72743200    3.86390400
 H                 -1.04893100   -2.72318400    3.87949300
 H                 -4.76426700   -0.58299500    3.59189300
 H                 -3.31005900   -2.20886000    4.77219700

52
1_P_Z_PPh3
# Electronic energy = -1705.522952 a.u,
# Free energy = -1705.181425 a.u.
 Au                 0.96000200   -0.33237900   -0.10108100
 H                  4.84923600    0.84717700   -0.13685900
 C                  3.76154500    0.88379700   -0.11411500
 C                  3.01995700   -0.23948200   -0.15342300
 C                  3.26432800    2.27402800    0.01298300
 C                  3.76935900   -1.51985100   -0.31394200
 O                  3.99790400    3.21943800    0.22174500
 O                  3.43880100   -2.41884900   -1.06051400
 O                  4.86240400   -1.59553600    0.46673200
 O                  1.93463100    2.40740100   -0.12140000
 C                  5.61740200   -2.79963700    0.34698200
 H                  6.01193800   -2.91469000   -0.66606100
 H                  6.43681900   -2.70894600    1.06044700
 H                  5.00218500   -3.67051200    0.58809700
 C                  1.41001400    3.71964900    0.05292900
 H                  0.33848700    3.63619400   -0.13131600
 H                  1.58848500    4.07855700    1.07014300
 H                  1.86394600    4.41762800   -0.65545800
 P                 -1.36434400   -0.20595300    0.01249100
 C                 -2.23367600   -0.39835600   -1.58082000
 C                 -3.55260900   -0.85600500   -1.65619100
 C                 -1.55838100   -0.04061200   -2.75278000
 C                 -4.18815800   -0.94863600   -2.89027900
 H                 -4.08305600   -1.14684700   -0.75478600
 C                 -2.19993800   -0.12916500   -3.98395200
 H                 -0.52843800    0.30272700   -2.70193200
 C                 -3.51417700   -0.58373100   -4.05329900
 H                 -5.21042400   -1.30958900   -2.94307300
 H                 -1.66863300    0.14844400   -4.88854800
 H                 -4.01186800   -0.66023000   -5.01502000
 C                 -1.82066700    1.46203100    0.61318500
 C                 -1.27902900    1.88527300    1.83413600
 C                 -2.62227400    2.33503800   -0.12336200
 C                 -1.54821800    3.16043800    2.31478500
 H                 -0.63987400    1.21683400    2.40509700
 C                 -2.88067800    3.61785400    0.35753400
 H                 -3.04180100    2.02230600   -1.07418300
 C                 -2.34731400    4.03070800    1.57421300
 H                 -1.12537100    3.47928700    3.26210000
 H                 -3.50151500    4.29287000   -0.22309500
 H                 -2.54955400    5.03066100    1.94508100
 C                 -2.18087700   -1.36394900    1.16088800
 C                 -1.66796900   -2.66097800    1.26647200
 C                 -3.30647700   -1.00168700    1.90727500
 C                 -2.28159500   -3.58787000    2.10252300
 H                 -0.78567600   -2.94236600    0.69762400
 C                 -3.91417100   -1.93132900    2.74579800
 H                 -3.70500000    0.00611200    1.83916900
 C                 -3.40367700   -3.22346900    2.84261700
 H                 -1.87791600   -4.59214100    2.18123800
 H                 -4.78577400   -1.64454100    3.32567000
 H                 -3.87742000   -3.94564600    3.50025000

36
2_R_PPh3
# Electronic energy = -1271.815543 a.u,
# Free energy = -1271.588312 a.u.
 Au                 1.99186800   -0.00543800    0.00410000
 P                 -0.25842300    0.00116200    0.00075500
 C                 -0.98228800   -1.00924900    1.33701000
 C                 -2.11743800   -0.59559900    2.03932000
 C                 -0.39681200   -2.24641900    1.63084600
 C                 -2.66166700   -1.41494600    3.02535600
 H                 -2.57852500    0.36268300    1.82233600
 C                 -0.94742900   -3.06299100    2.61254500
 H                  0.48911000   -2.57168000    1.09170700
 C                 -2.07938600   -2.64697900    3.31152200
 H                 -3.54132800   -1.08731700    3.57028200
 H                 -0.48894100   -4.02111300    2.83532600
 H                 -2.50503400   -3.28252000    4.08183800
 C                 -0.97492900   -0.65049100   -1.54626500
 C                 -0.37904800   -0.29197300   -2.76123000
 C                 -2.11443000   -1.45953100   -1.54546300
 C                 -0.92297600   -0.73397200   -3.96217500
 H                  0.50999500    0.33296600   -2.76794500
 C                 -2.65185400   -1.90411000   -2.75099900
 H                 -2.58388800   -1.74586600   -0.60968300
 C                 -2.05886600   -1.54179800   -3.95766600
 H                 -0.45599900   -0.45243200   -4.90049100
 H                 -3.53469300   -2.53547000   -2.74473400
 H                 -2.47898100   -1.89189700   -4.89543800
 C                 -0.97165800    1.66820300    0.20549200
 C                 -2.11553600    2.06818400   -0.49065300
 C                 -0.36988500    2.54575000    1.11506200
 C                 -2.65113100    3.33587200   -0.27703400
 H                 -2.58984900    1.39637700   -1.19910800
 C                 -0.91177600    3.80861700    1.32829000
 H                  0.52291800    2.24194000    1.65544300
 C                 -2.05180600    4.20495500    0.63105700
 H                 -3.53739000    3.64327500   -0.82305100
 H                 -0.43987800    4.48474600    2.03395800
 H                 -2.47059300    5.19330300    0.79328400
 F                  4.03948400   -0.01066100    0.00566400

53
TS2_P _Me_Z_PPh3
# Electronic energy = -1619.397296 a.u,
# Free energy = -1619.044413 a.u.
# Imaginary frequency = -212.55
 Au                 0.74135900    0.80151500    0.03346800
 C                  3.12865000    2.23713400    0.13561800
 C                  2.89555100    1.00369200    0.09284700
 F                  1.23177000    3.34269700   -0.00651000
 C                  3.72226200   -0.21607400    0.05409100
 C                  4.99546100   -0.17472400   -0.53196300
 C                  3.26386500   -1.42527900    0.59245700
 C                  5.78909700   -1.31614500   -0.57345800
 H                  5.35478700    0.75396500   -0.96486500
 C                  4.06527300   -2.56199200    0.55776300
 H                  2.27512200   -1.47017200    1.03927700
 C                  5.32856900   -2.51293400   -0.02723600
 H                  6.77089800   -1.26936900   -1.03472900
 H                  3.69515800   -3.48987500    0.98320900
 H                  5.94967400   -3.40268500   -0.06121700
 C                  3.81154600    3.51331500    0.24261800
 H                  4.87886300    3.27034800    0.34184700
 H                  3.66781500    4.12936800   -0.64615400
 H                  3.49527300    4.06895100    1.12668600
 P                 -1.35766300   -0.12869800   -0.02218600
 C                 -2.54636900    0.59282900    1.15953100
 C                 -1.29754000   -1.91363800    0.37236500
 C                 -2.16689400   -0.02400700   -1.65469000
 C                 -3.91598100    0.65312000    0.88435900
 C                 -2.06421400    1.06774300    2.38425500
 C                 -0.26911100   -2.67993000   -0.19068800
 C                 -2.23967000   -2.52725600    1.20133400
 C                 -2.92606300   -1.07597500   -2.17539300
 C                 -2.03523400    1.16462100   -2.38199200
 C                 -4.79301700    1.17733100    1.82989200
 H                 -4.30046100    0.29446200   -0.06539200
 C                 -2.94514900    1.58632400    3.32792800
 H                 -0.99889200    1.03648100    2.59734600
 C                 -0.18792200   -4.04302200    0.07044000
 H                  0.47328800   -2.20789800   -0.82918300
 C                 -2.15145000   -3.89282900    1.46463600
 H                 -3.04018100   -1.94520300    1.64684600
 C                 -3.55061400   -0.93616700   -3.41226600
 H                 -3.03051400   -2.00352700   -1.62108000
 C                 -2.66551200    1.30063300   -3.61445000
 H                 -1.43894300    1.98214200   -1.98474900
 C                 -4.30953100    1.64180800    3.05106600
 H                 -5.85490300    1.22453600    1.60991200
 H                 -2.56415100    1.95421700    4.27520900
 C                 -1.12856500   -4.65065200    0.90106900
 H                  0.61375700   -4.62802700   -0.36924000
 H                 -2.88400200   -4.36228900    2.11366100
 C                 -3.42222100    0.25015800   -4.13068300
 H                 -4.13681000   -1.75666500   -3.81407000
 H                 -2.55988600    2.22478100   -4.17361900
 H                 -4.99584300    2.05278000    3.78503300
 H                 -1.06107400   -5.71356400    1.11150100
 H                 -3.90864500    0.35526200   -5.09555900

53
2_P _Me_Z_PPh3
# Electronic energy = -1619.453095 a.u,
# Free energy = -1619.097573 a.u.
 Au                 0.79029000    0.50804300    0.02837900
 C                  3.31577500    2.16157100    0.13163000
 C                  2.81305300    0.92863800    0.07473800
 F                  2.43343400    3.23240200    0.13115700
 C                  3.74500100   -0.23150600    0.02871800
 C                  4.69520700   -0.36795500   -0.99395800
 C                  3.66477100   -1.25197200    0.98964800
 C                  5.54510500   -1.47083600   -1.04432700
 H                  4.75941400    0.39885700   -1.76118800
 C                  4.51681400   -2.35072700    0.94413300
 H                  2.92443000   -1.17433600    1.78209500
 C                  5.46213200   -2.46683000   -0.07448500
 H                  6.27132200   -1.55259700   -1.84819700
 H                  4.43929800   -3.12225400    1.70502400
 H                  6.12234400   -3.32800300   -0.11422800
 C                  4.71095800    2.68133100    0.23489500
 H                  5.42451100    1.86404000    0.34613300
 H                  4.97995200    3.26102600   -0.65524300
 H                  4.79934800    3.34545900    1.10177900
 P                 -1.47236700   -0.08653200   -0.02187800
 C                 -2.58195100    1.12589500    0.77547300
 C                 -1.79886700   -1.67024300    0.83004900
 C                 -2.13702600   -0.30735000   -1.70927400
 C                 -3.85696700    1.41117900    0.27874900
 C                 -2.13209900    1.76761100    1.93555800
 C                 -0.85819800   -2.69819000    0.69172000
 C                 -2.95231200   -1.88794700    1.58874900
 C                 -3.06135700   -1.30788000   -2.02290800
 C                 -1.71108800    0.57810400   -2.70635800
 C                 -4.67330800    2.32610200    0.93899700
 H                 -4.21493100    0.92330700   -0.62258100
 C                 -2.95308400    2.67659500    2.59496600
 H                 -1.13790700    1.55717100    2.32171600
 C                 -1.07455800   -3.93085900    1.29876500
 H                  0.04560700   -2.53296000    0.11026500
 C                 -3.16225800   -3.12202900    2.19936500
 H                 -3.68703300   -1.09753000    1.70713000
 C                 -3.55594400   -1.41770400   -3.32012800
 H                 -3.39588600   -2.00278100   -1.25886900
 C                 -2.21196500    0.46823300   -3.99949200
 H                 -0.98611900    1.35299600   -2.47060200
 C                 -4.22374700    2.95748000    2.09621800
 H                 -5.66125900    2.54575200    0.54650200
 H                 -2.59719600    3.17047600    3.49356000
 C                 -2.22628000   -4.14317600    2.05436300
 H                 -0.34056900   -4.72257800    1.18663800
 H                 -4.05876700   -3.28387700    2.78963700
 C                 -3.13356600   -0.53076000   -4.30756200
 H                 -4.27108100   -2.19886600   -3.55816200
 H                 -1.87695600    1.15836400   -4.76729600
 H                 -4.86151600    3.67227500    2.60710300
 H                 -2.39176000   -5.10317300    2.53366100
 H                 -3.51901500   -0.62043500   -5.31852900

53
TS2_P _Me_E_PPh3
# Electronic energy = -1619.407613 a.u,
# Free energy = -1619.053372 a.u.
# Imaginary frequency = -257.44
 Au                 0.76305400    0.46607600   -0.05695100
 C                  2.79736800    2.03521600   -0.08279100
 C                  2.89221700    0.78153800   -0.08239300
 C                  3.83164500   -0.34032800   -0.04569600
 C                  5.19195000   -0.09292900    0.18860300
 C                  3.39533000   -1.65796900   -0.23605200
 C                  6.09140600   -1.15268400    0.23346400
 H                  5.50706400    0.93946600    0.31520900
 C                  4.30191400   -2.71178500   -0.19266800
 H                  2.34297600   -1.85311900   -0.42421100
 C                  5.65189500   -2.46223600    0.04460300
 H                  7.14337400   -0.95351100    0.41482500
 H                  3.95217800   -3.72836100   -0.34408800
 H                  6.35915200   -3.28544600    0.08024800
 C                  2.28678700    3.40621800   -0.11014000
 H                  2.69749200    3.93834100   -0.96948400
 H                  1.19545000    3.39416900   -0.18729900
 H                  2.57200400    3.93317500    0.80194900
 F                  4.85922700    2.89154800   -0.01775700
 P                 -1.47871700   -0.10640100    0.00634800
 C                 -1.87008700   -1.26824800    1.35607400
 C                 -3.06113900   -1.17867800    2.08213800
 C                 -0.95752600   -2.29052400    1.64127600
 C                 -3.33557600   -2.10754300    3.08261100
 H                 -3.77357800   -0.38716700    1.87151500
 C                 -1.23883100   -3.21841600    2.63815500
 H                 -0.02600400   -2.36052600    1.08564600
 C                 -2.42747700   -3.12643300    3.36005000
 H                 -4.26020200   -2.03266100    3.64600700
 H                 -0.52719000   -4.00850600    2.85501800
 H                 -2.64345500   -3.84710600    4.14257400
 C                 -2.06375700   -0.90360000   -1.52507400
 C                 -1.57200900   -0.43662000   -2.74962300
 C                 -3.00741400   -1.93465400   -1.50337600
 C                 -2.02822300   -0.99087900   -3.94081800
 H                 -0.83318400    0.36048100   -2.77205400
 C                 -3.45630200   -2.48972800   -2.69884100
 H                 -3.39195900   -2.30670400   -0.55894600
 C                 -2.96936100   -2.01845200   -3.91569600
 H                 -1.64406200   -0.62442200   -4.88728500
 H                 -4.18659200   -3.29241000   -2.67746300
 H                 -3.32037800   -2.45472500   -4.84566300
 C                 -2.56119400    1.33835500    0.26658400
 C                 -3.77892900    1.48047900   -0.40359200
 C                 -2.15732400    2.31064800    1.18937600
 C                 -4.58550300    2.58727100   -0.14932900
 H                 -4.10028600    0.73391300   -1.12298600
 C                 -2.96903500    3.41058300    1.44333000
 H                 -1.20923000    2.20626000    1.71080700
 C                 -4.18307200    3.55013100    0.77258400
 H                 -5.52924300    2.69566400   -0.67429000
 H                 -2.65092900    4.16068100    2.16018200
 H                 -4.81348100    4.41222000    0.96696300

53
2_P _Me_E_PPh3
# Electronic energy = -1619.452339 a.u,
# Free energy = -1619.097770 a.u.
 Au                 0.79468500   -0.48538400   -0.01605400
 C                  3.26443400   -2.18368600   -0.13915600
 C                  2.81234500   -0.92970300   -0.06869800
 F                  4.63252900   -2.42128200   -0.20990700
 C                  3.76369800    0.21563500   -0.02136300
 C                  4.71756800    0.33597100    0.99978500
 C                  3.69352000    1.23943500   -0.97840600
 C                  5.57514000    1.43164300    1.05562700
 H                  4.77921200   -0.43679000    1.76069400
 C                  4.55559300    2.33092600   -0.92866200
 H                  2.95181700    1.17235900   -1.77065500
 C                  5.50062200    2.43396000    0.09068200
 H                  6.30339300    1.50264300    1.85869000
 H                  4.48473500    3.10648900   -1.68611200
 H                  6.16876400    3.28883400    0.13478300
 C                  2.54307900   -3.48862600   -0.18197000
 H                  1.46412200   -3.32977300   -0.13822200
 H                  2.78279200   -4.03151300   -1.10319900
 H                  2.84019700   -4.12041600    0.66272100
 P                 -1.46815600    0.10446000    0.02485900
 C                 -2.57365800   -1.20227900   -0.61585200
 C                 -1.83243900    1.58222700   -0.98601600
 C                 -2.10521400    0.49442000    1.69181500
 C                 -3.82610300   -1.46418200   -0.05347800
 C                 -2.14245800   -1.94748700   -1.72005900
 C                 -0.89669000    2.62367100   -0.99318400
 C                 -3.01026800    1.70693400   -1.72825800
 C                 -3.04280300    1.50703700    1.91477700
 C                 -1.64674700   -0.27324400    2.76893500
 C                 -4.63840700   -2.45854400   -0.59305400
 H                 -4.16971800   -0.89663900    0.80571100
 C                 -2.95933300   -2.93580200   -2.25929600
 H                 -1.16636800   -1.75416900   -2.15794400
 C                 -1.14259100    3.77950400   -1.72697800
 H                  0.02617300    2.52970900   -0.42610700
 C                 -3.24985000    2.86388600   -2.46564500
 H                 -3.74098100    0.90405200   -1.73450600
 C                 -3.51813200    1.74505400    3.20195800
 H                 -3.40246600    2.11197800    1.08825600
 C                 -2.12844100   -0.03554400    4.05213600
 H                 -0.91132100   -1.05651900    2.60380000
 C                 -4.20751200   -3.19305200   -1.69506800
 H                 -5.60865300   -2.65899700   -0.14948000
 H                 -2.61824700   -3.50871000   -3.11575400
 C                 -2.31879900    3.89977500   -2.46484700
 H                 -0.41251600    4.58267500   -1.72719900
 H                 -4.16519900    2.95377100   -3.04215000
 C                 -3.06337600    0.97474600    4.26963100
 H                 -4.24365000    2.53494600    3.36926300
 H                 -1.76829500   -0.63465800    4.88244400
 H                 -4.84214100   -3.96890800   -2.11212800
 H                 -2.50725400    4.79927500   -3.04282200
 H                 -3.43401400    1.16429200    5.27228700
