97
Complex 1	

SCF (B3PW91) =  	-2513.60454789
E(SCF)+ZPE(0 K)=  	-2512.772213
H(298 K)=  		-2512.719145
G(298 K)=  		-2512.854345
Lowest Frequency = 	 13.6126cm-1

Fe       -0.115210    1.295284   -0.165775
Al        0.102270   -0.909906   -0.365769
H       -1.308152    0.406384    0.234872
H        0.783076    0.475023    0.823881
N       -1.241955   -2.344137    0.007351
C       -1.017699   -3.633248    0.283642
C        0.262541   -4.185085    0.406436
H        0.316493   -5.248018    0.605806
C        1.476622   -3.489350    0.376081
N        1.563683   -2.176963    0.139032
C       -2.189189   -4.559465    0.509208
H       -2.787366   -4.218776    1.360472
H       -1.852084   -5.578412    0.705237
H       -2.860609   -4.569461   -0.354120
C        2.731792   -4.279971    0.659204
H        3.466697   -4.151960   -0.140828
H        2.510154   -5.342689    0.768313
H        3.211632   -3.927763    1.577915
C       -2.609561   -1.922430   -0.026097
C       -3.199804   -1.419819    1.144242
C       -4.531229   -1.002826    1.094716
C       -5.287325   -1.092020   -0.077336
C       -4.672676   -1.602940   -1.222459
C       -3.336994   -2.010137   -1.221838
C        2.863033   -1.587714    0.246942
C        3.679255   -1.491667   -0.890351
C        4.951459   -0.928867   -0.754857
C        5.425327   -0.468382    0.474744
C        4.592413   -0.587769    1.590677
C        3.309896   -1.132060    1.498882
P        1.700095    2.344862   -0.752596
C        3.007035    2.475691    0.544035
C        1.641778    4.126766   -1.281008
C        2.718035    1.703426   -2.155331
P       -0.750511    2.421665    1.538354
C       -2.563277    2.409695    1.916489
C       -0.431686    4.241353    1.733546
P       -1.407266    2.100838   -1.708784
C       -1.955880    3.878578   -1.642174
C       -3.061103    1.315283   -1.903378
C       -0.851456    2.059408   -3.477950
C       -0.089495    1.863756    3.174168
H       -4.990099   -0.601973    1.996637
H       -5.239499   -1.662968   -2.149539
H       -3.537434    1.222797   -0.924868
H       -3.708676    1.873443   -2.588799
H       -2.915127    0.305539   -2.285674
H       -2.550744    4.037763   -0.738642
H       -1.088520    4.540045   -1.596291
H       -2.565436    4.146503   -2.512515
H       -0.580294    1.029678   -3.723929
H       -1.630908    2.414725   -4.162177
H        0.038347    2.682315   -3.603643
H        1.092815    4.215816   -2.222376
H        1.128217    4.727537   -0.527888
H        2.650824    4.526610   -1.430713
H        3.094347    0.721056   -1.872071
H        2.079773    1.586769   -3.033965
H        3.563292    2.360934   -2.392656
H        3.273264    1.465900    0.859678
H        3.901916    2.996553    0.185021
H        2.600575    3.008320    1.408720
H       -2.799781    2.923416    2.855377
H       -3.105909    2.891176    1.098526
H       -2.897929    1.371300    1.962944
H        0.647369    4.420041    1.744320
H       -0.859530    4.781503    0.885459
H       -0.862626    4.633585    2.661851
H       -0.362594    0.817242    3.328059
H        1.001804    1.922722    3.143299
H       -0.469678    2.464849    4.008375
H        4.943582   -0.231676    2.557301
H        5.584148   -0.844158   -1.636192
C        3.181426   -1.988706   -2.219906
H        2.975375   -3.064923   -2.198174
H        2.239098   -1.494159   -2.486702
H        3.908833   -1.795473   -3.012565
C        2.413491   -1.223155    2.701611
H        2.100014   -2.253565    2.902607
H        2.909800   -0.835877    3.595233
H        1.502528   -0.639491    2.529292
C        6.776690    0.185171    0.589815
H        7.237328   -0.011709    1.562876
H        7.461676   -0.164443   -0.188376
H        6.689883    1.273740    0.485277
C       -2.394882   -1.336792    2.409807
H       -1.504280   -0.720657    2.242680
H       -2.975770   -0.896704    3.224678
H       -2.044168   -2.323591    2.732683
C       -2.667456   -2.495901   -2.478192
H       -1.802405   -1.864598   -2.718486
H       -2.284170   -3.516908   -2.372535
H       -3.355318   -2.475812   -3.327482
C       -6.732408   -0.667914   -0.101278
H       -7.010976   -0.252759   -1.074775
H       -7.397296   -1.518945    0.092056
H       -6.940650    0.088500    0.661314

14
2-methylpyridine

SCF (B3PW91) =  	-287.510699301
E(SCF)+ZPE(0 K)=  	-287.394183
H(298 K)=  		-287.387158
G(298 K)=  		-287.424712
Lowest Frequency = 	 39.6859cm-1

C       -1.161446   -0.719684   -0.021840
C       -1.189647    0.674406    0.100829
C        0.009435    1.382019    0.104168
C        1.203390    0.676338   -0.015342
C        1.131726   -0.711295   -0.132361
N       -0.010577   -1.402592   -0.136864
H        0.010025    2.464580    0.198223
H       -2.139970    1.192187    0.192059
H        2.164318    1.181079   -0.018423
H        2.044178   -1.299004   -0.227871
C       -2.424282   -1.536637   -0.030968
H       -3.316303   -0.911002    0.054464
H       -2.492503   -2.118827   -0.955667
H       -2.418979   -2.251797    0.798114

111
Int-1a

SCF (B3PW91) =  	-2801.13445890
E(SCF)+ZPE(0 K)=  	-2800.183645
H(298 K)=  		-2800.123186
G(298 K)=  		-2800.273930
Lowest Frequency = 	 22.4713cm-1

 Fe                 0.32108400   -1.65950300   -0.53539700
 Al                 0.05828300    0.50205000   -0.04874900
 H                  1.44577500   -0.68207700   -0.92116300
 H                 -0.68427500   -0.77137100   -1.33418200
 N                  1.33384300    2.01045300   -0.35635100
 C                  1.04530400    3.31055100   -0.44109700
 C                 -0.26097800    3.81549300   -0.43923100
 H                 -0.36448400    4.89253800   -0.48966400
 C                 -1.44553000    3.07114400   -0.46028500
 N                 -1.47569600    1.73777600   -0.39671400
 C                  2.16700000    4.31197900   -0.57182300
 H                  2.80054100    4.07552300   -1.43228600
 H                  1.77931100    5.32535100   -0.68760900
 H                  2.81354800    4.28257100    0.31022300
 C                 -2.73931700    3.83889400   -0.58822900
 H                 -3.42669500    3.57546600    0.22103500
 H                 -2.56128900    4.91520500   -0.56276200
 H                 -3.25076600    3.59225400   -1.52388300
 C                  2.70914400    1.63712200   -0.49641300
 C                  3.17100200    1.28104400   -1.77908300
 C                  4.49980400    0.89263100   -1.93175100
 C                  5.38616600    0.86372400   -0.84830300
 C                  4.90645400    1.24576000    0.40180400
 C                  3.57410700    1.62584600    0.60498000
 C                 -2.73763600    1.10654100   -0.63214600
 C                 -3.57616100    0.77669300    0.44268500
 C                 -4.80483500    0.16830000    0.17055800
 C                 -5.21850800   -0.10781100   -1.13380300
 C                 -4.36525000    0.24128400   -2.18462400
 C                 -3.12338300    0.83700400   -1.95709900
 P                 -1.39633500   -2.83554900    0.08510500
 C                 -2.82390900   -2.85960500   -1.08340400
 C                 -1.23470200   -4.66504600    0.38107300
 C                 -2.29053000   -2.40322700    1.64590500
 P                  0.79902100   -2.54453300   -2.42505500
 C                  2.55878700   -2.41490800   -2.98982700
 C                  0.50575700   -4.33753300   -2.81749100
 P                  1.79024300   -2.61762600    0.74172700
 C                  2.39456300   -4.33451200    0.34627800
 C                  3.41978300   -1.77438900    0.88934900
 C                  1.44114600   -2.89020800    2.54300400
 C                 -0.04440100   -1.81925000   -3.90382000
 H                  4.85623400    0.61070700   -2.92092200
 H                  5.57864800    1.23034700    1.25813700
 H                  3.79420000   -1.54002700   -0.10963700
 H                  4.15477700   -2.37182400    1.44046700
 H                  3.26248200   -0.82431000    1.40025400
 H                  2.86691500   -4.33940100   -0.63932900
 H                  1.55226200   -5.02950300    0.32167000
 H                  3.12476800   -4.68450400    1.08467300
 H                  1.25135200   -1.92154600    3.00797500
 H                  2.27899800   -3.38047100    3.05221700
 H                  0.54458800   -3.50383500    2.66358700
 H                 -0.59019200   -4.84665500    1.24544500
 H                 -0.78107800   -5.14526900   -0.48806300
 H                 -2.21111800   -5.12304400    0.57469700
 H                 -2.79917000   -1.45358000    1.48382200
 H                 -1.56445700   -2.27136700    2.45126300
 H                 -3.03056700   -3.16191600    1.92852100
 H                 -3.12764400   -1.82771900   -1.26343400
 H                 -3.67389300   -3.43362500   -0.69728000
 H                 -2.49944500   -3.28954800   -2.03541700
 H                  2.70206300   -2.79530300   -4.00780600
 H                  3.20314500   -2.97316400   -2.30560200
 H                  2.85939800   -1.36648900   -2.93646100
 H                 -0.56471500   -4.55155000   -2.74767100
 H                  1.02817500   -4.96594700   -2.09248700
 H                  0.84987000   -4.59376600   -3.82608900
 H                  0.23211100   -0.76592200   -3.98711700
 H                 -1.12483900   -1.86883000   -3.74555100
 H                  0.22197900   -2.33596900   -4.83321100
 H                 -4.66667800    0.02921900   -3.20869400
 H                 -5.45347700   -0.09673600    1.00334600
 C                 -0.54878900    1.72783600    3.86716100
 C                 -1.55731800    2.00400600    4.79855200
 C                 -2.21760700    3.22741200    4.74575800
 C                 -1.84910100    4.14595200    3.76533800
 C                 -0.83191900    3.78686000    2.88281900
 N                 -0.19828500    2.61169100    2.91864700
 H                 -3.00707000    3.45844500    5.45582700
 H                 -1.81983200    1.26166200    5.54633900
 H                 -2.33348900    5.11379200    3.68240900
 H                 -0.51731300    4.46373900    2.09256500
 C                  2.23123500    1.33840600   -2.94970800
 H                  1.37996600    0.67080400   -2.77483900
 H                  2.72753200    1.03524100   -3.87555500
 H                  1.82325600    2.34562800   -3.09095900
 C                  3.10833300    2.01128300    1.98364100
 H                  2.02233000    2.11291200    2.04647400
 H                  3.55191300    2.96623000    2.29323800
 H                  3.42741500    1.26422800    2.71930200
 C                  6.80599300    0.39542700   -1.02917500
 H                  7.46199200    0.78660200   -0.24581300
 H                  7.21146800    0.70453900   -1.99793900
 H                  6.86331700   -0.69937000   -0.98798600
 C                 -3.15229300    1.08654500    1.84950900
 H                 -3.03683000    2.16228500    2.01830600
 H                 -2.17623300    0.64102600    2.06203900
 H                 -3.87073600    0.70260000    2.57817900
 C                 -2.20709300    1.19317400   -3.09325000
 H                 -2.04459600    2.27508800   -3.16242300
 H                 -2.60680300    0.84605500   -4.04950100
 H                 -1.22624000    0.73316100   -2.93916200
 C                 -6.51984300   -0.81590000   -1.40115700
 H                 -7.24968200   -0.63283500   -0.60676600
 H                 -6.36419600   -1.90034300   -1.45964600
 H                 -6.96300600   -0.49962300   -2.35057600
 C                  0.17805600    0.41763300    3.84902800
 H                  0.12366000   -0.01346700    2.83765800
 H                 -0.23669300   -0.29429000    4.56724800
 H                  1.24021600    0.56429300    4.07216900

111
Int-1b

SCF (B3PW91) =  	-2801.13570848
E(SCF)+ZPE(0 K)=  	-2800.184473
H(298 K)=  		-2800.124390
G(298 K)=  		-2800.273191
Lowest Frequency = 	 25.4798cm-1

Fe        0.294503   -1.520562    0.280166
Al       -0.041962    0.673321   -0.092873
H        1.420957   -0.569247    0.699557
H       -0.667116   -0.725180    1.200093
N        1.228907    2.154975    0.415972
C        0.921156    3.412494    0.745363
C       -0.390754    3.893151    0.838989
H       -0.504970    4.946792    1.061316
C       -1.567707    3.137250    0.771070
N       -1.596430    1.836509    0.470001
C        2.027858    4.389771    1.067590
H        2.558815    4.084913    1.975083
H        1.631783    5.395123    1.219701
H        2.774522    4.418499    0.268971
C       -2.859121    3.856673    1.085479
H       -3.584269    3.726468    0.276382
H       -2.687410    4.923370    1.238476
H       -3.325309    3.446869    1.986824
C        2.602927    1.777011    0.572950
C        3.036707    1.332679    1.834992
C        4.372306    0.965196    1.995379
C        5.286729    1.034275    0.939916
C        4.829872    1.491090   -0.295849
C        3.496713    1.857274   -0.502681
C       -2.840259    1.159411    0.689095
C       -3.778730    1.001542   -0.341797
C       -4.968588    0.316745   -0.065726
C       -5.257460   -0.187459    1.200323
C       -4.325723    0.028343    2.220750
C       -3.119943    0.687908    1.988192
P       -1.437518   -2.678773   -0.314081
C       -2.723057   -2.923957    0.993579
C       -1.237015   -4.453748   -0.841351
C       -2.571221   -2.174337   -1.695413
P        0.868973   -2.572537    2.053586
C        2.642646   -2.440980    2.581048
C        0.659382   -4.410592    2.288863
P        1.727870   -2.324894   -1.128098
C        2.380582   -4.058625   -0.888998
C        3.349679   -1.454725   -1.248128
C        1.387763   -2.478710   -2.957370
C        0.066814   -2.050982    3.642256
H        4.707247    0.612797    2.969302
H        5.523351    1.546098   -1.132873
H        3.756551   -1.316003   -0.244168
H        4.069607   -1.989934   -1.877951
H        3.171498   -0.461457   -1.661367
H        2.850659   -4.138021    0.094250
H        1.555915   -4.773942   -0.928458
H        3.121026   -4.325122   -1.652001
H        1.393147   -1.483659   -3.408686
H        2.142937   -3.091921   -3.462034
H        0.401032   -2.921595   -3.123051
H       -0.657140   -4.498753   -1.767796
H       -0.692905   -5.007297   -0.073519
H       -2.206325   -4.936050   -1.012154
H       -2.922122   -1.161146   -1.497150
H       -2.025173   -2.178066   -2.642605
H       -3.434556   -2.844610   -1.783253
H       -3.067936   -1.940681    1.315956
H       -3.575002   -3.516196    0.639946
H       -2.270622   -3.423116    1.854374
H        2.836642   -2.938238    3.538831
H        3.284834   -2.879659    1.812698
H        2.899679   -1.382322    2.651118
H       -0.403302   -4.664760    2.239749
H        1.174253   -4.951616    1.492023
H        1.053032   -4.742634    3.256820
H        0.303554   -1.002501    3.834328
H       -1.017167   -2.132734    3.528517
H        0.397478   -2.655219    4.495466
H       -4.537272   -0.341443    3.222274
H       -5.691477    0.185145   -0.868846
C       -0.589069    0.251138   -3.107407
C       -1.003664    0.140785   -4.429942
C       -1.211064    1.312231   -5.151657
C       -0.981396    2.532574   -4.522817
C       -0.558970    2.559439   -3.189487
N       -0.373620    1.420712   -2.494241
H       -1.542201    1.280740   -6.186133
H       -0.423342   -0.608168   -2.455266
H       -1.159343   -0.838861   -4.870206
H       -1.128370    3.467169   -5.055578
C        2.056816    1.241633    2.969048
H        1.240854    0.568364    2.682486
H        2.529623    0.854383    3.875495
H        1.604855    2.211649    3.204430
C        3.029702    2.318990   -1.855042
H        2.108166    1.806769   -2.147049
H        2.812054    3.394012   -1.863116
H        3.789218    2.131644   -2.619002
C        6.712452    0.585383    1.123919
H        7.383729    1.073895    0.411156
H        7.074713    0.800179    2.134245
H        6.803280   -0.496940    0.969564
C       -3.556014    1.575304   -1.715481
H       -2.895376    2.442828   -1.686272
H       -3.088198    0.848513   -2.387647
H       -4.506483    1.875140   -2.166478
C       -2.132958    0.907549    3.099117
H       -1.967605    1.973247    3.295277
H       -2.470147    0.437381    4.026365
H       -1.166239    0.476581    2.823213
C       -6.515119   -0.971705    1.462105
H       -7.286994   -0.759184    0.716517
H       -6.311248   -2.049062    1.427498
H       -6.927684   -0.752201    2.452128
C       -0.329183    3.856492   -2.479468
H       -0.219578    4.684894   -3.183291
H       -1.165794    4.080286   -1.810163
H        0.556577    3.793564   -1.847642

111
TS-1a

SCF (B3PW91) =  	-2801.11775818
E(SCF)+ZPE(0 K)=  	-2800.171225
H(298 K)=  		-2800.112452
G(298 K)=  		-2800.257193
Lowest Frequency = 	-1135.0579cm-1

 Fe                -0.03034100   -1.15304800    0.74437500
 Al                -0.22512300    1.16327500    0.92954300
 H                  0.86837500   -0.09022100    0.01081500
 H                 -1.30759900   -0.32948600    0.45493300
 N                  1.16760300    2.56062600    0.49403300
 C                  0.88497600    3.84148400    0.27535000
 C                 -0.42720100    4.33616000    0.15157600
 H                 -0.53415100    5.41239600    0.09455800
 C                 -1.57844400    3.58193800   -0.07260000
 N                 -1.60911300    2.23972000   -0.01624200
 C                  2.00355000    4.84013000    0.09527200
 H                  2.66660200    4.52562700   -0.71687700
 H                  1.61069200    5.83055100   -0.13833400
 H                  2.62194800    4.91228400    0.99367100
 C                 -2.84538900    4.34091200   -0.39596000
 H                 -3.68637200    3.93962400    0.17763600
 H                 -2.72857400    5.40117400   -0.16408800
 H                 -3.11575100    4.24990100   -1.45188100
 C                  2.55118900    2.19391700    0.47970200
 C                  3.10877700    1.73597700   -0.72967900
 C                  4.46006300    1.40119500   -0.76592100
 C                  5.27101400    1.49163700    0.37009100
 C                  4.69755900    1.96456500    1.54903800
 C                  3.34930400    2.33688300    1.62673300
 C                 -2.72214700    1.62326400   -0.67003200
 C                 -3.77280500    1.04753900    0.06303300
 C                 -4.84051300    0.47380800   -0.63293400
 C                 -4.90703900    0.48032100   -2.02773500
 C                 -3.85997600    1.07882600   -2.73042300
 C                 -2.75988300    1.63534000   -2.07665900
 P                 -1.42456100   -2.32623200    1.92371300
 C                 -3.13829900   -2.47603000    1.24044100
 C                 -1.12123800   -4.12057700    2.29319600
 C                 -1.82538700   -1.76071900    3.63574000
 P                 -0.37306500   -2.10336700   -1.18348800
 C                  0.97543200   -1.99071700   -2.45303900
 C                 -0.76393400   -3.91671600   -1.35011300
 P                  1.82447300   -2.22325800    1.23591300
 C                  2.15235500   -3.92689600    0.56090400
 C                  3.37884100   -1.40294500    0.69589800
 C                  2.31214800   -2.59597200    2.99695800
 C                 -1.75827200   -1.46884700   -2.21552900
 H                  4.88973900    1.04660700   -1.70090200
 H                  5.31509000    2.06283600    2.44019400
 H                  3.33865600   -1.23026900   -0.38107700
 H                  4.27060900   -1.98834800    0.94658200
 H                  3.43519700   -0.42543300    1.17824500
 H                  2.09565700   -3.92816700   -0.52941600
 H                  1.40777600   -4.62757400    0.94708800
 H                  3.14848800   -4.27394100    0.85557300
 H                  2.76127100   -1.70781500    3.44330600
 H                  3.04313700   -3.40960300    3.03836200
 H                  1.43543600   -2.86589800    3.58972900
 H                 -0.19379200   -4.23395000    2.86030800
 H                 -1.01873400   -4.67378300    1.35698300
 H                 -1.94323400   -4.55319200    2.87408300
 H                 -2.17881900   -0.72843500    3.60650300
 H                 -0.91144800   -1.77234100    4.23414500
 H                 -2.58252400   -2.39630000    4.10769600
 H                 -3.50315200   -1.48273100    0.97790200
 H                 -3.82322800   -2.95088100    1.95140100
 H                 -3.11532400   -3.06803900    0.32236000
 H                  0.71289700   -2.51200500   -3.38080400
 H                  1.90721600   -2.40421100   -2.06003400
 H                  1.14986800   -0.93500000   -2.67118600
 H                 -1.72614100   -4.12408900   -0.87519400
 H                 -0.00750000   -4.53270600   -0.86394600
 H                 -0.83300300   -4.20511400   -2.40521700
 H                 -1.50440100   -0.45962100   -2.53533200
 H                 -2.66563400   -1.39601100   -1.61205300
 H                 -1.94113200   -2.08880800   -3.10076000
 H                 -3.88250600    1.08396900   -3.81856700
 H                 -5.65102400    0.02236600   -0.06365700
 C                 -0.06944300    1.10833200    3.87564600
 C                 -0.76070300    1.13206500    5.11047200
 C                 -1.75997300    2.04449700    5.34587700
 C                 -2.09564500    2.95818400    4.31297300
 C                 -1.47710000    2.82846500    3.09766100
 N                 -0.52914100    1.88371000    2.81688100
 H                 -2.25753900    2.08911800    6.31050500
 H                 -0.44315200    0.43692100    5.88320900
 H                 -2.82657000    3.74528000    4.46552800
 H                 -1.73150000    3.49242700    2.28238400
 C                  2.24807300    1.64216300   -1.95623200
 H                  1.39763000    0.98143900   -1.75880500
 H                  2.80840900    1.24860300   -2.80834400
 H                  1.83563100    2.61866000   -2.23532100
 C                  2.82319000    2.95175300    2.89798200
 H                  1.73322200    2.99815600    2.90949700
 H                  3.20919600    3.97217200    3.01507000
 H                  3.14876900    2.38634300    3.77581200
 C                  6.70967000    1.05125000    0.32364200
 H                  7.29903800    1.51075900    1.12254900
 H                  7.17673400    1.30486000   -0.63339600
 H                  6.78488600   -0.03662500    0.44322300
 C                 -3.77379900    1.08834700    1.56339000
 H                 -3.81395600    2.11663900    1.93537700
 H                 -2.85693000    0.65083400    1.97036400
 H                 -4.62770000    0.54464600    1.97600000
 C                 -1.60503700    2.19631600   -2.86350800
 H                 -1.53357000    3.28752700   -2.78893700
 H                 -1.69088100    1.93921200   -3.92259500
 H                 -0.65661300    1.80432500   -2.48311600
 C                 -6.05084700   -0.17714800   -2.75350200
 H                 -6.96455100   -0.17479600   -2.15142000
 H                 -5.81555100   -1.22320900   -2.98582900
 H                 -6.26697600    0.32508800   -3.70154400
 C                  0.96216300    0.18315800    3.57763300
 H                  0.47021300   -0.45781100    2.46699200
 H                  1.21955700   -0.49029200    4.39333100
 H                  1.84531500    0.55697900    3.06375900

111
TS-1b

SCF (B3PW91) =  	-2801.10467138
E(SCF)+ZPE(0 K)=  	-2800.159448
H(298 K)=  		-2800.099962
G(298 K)=  		-2800.246725
Lowest Frequency = 	-1052.2001cm-1

Fe        0.125208   -1.009854   -0.495132
Al       -0.164111    1.238635   -0.797727
H        1.239635    0.014822   -0.178046
H       -0.887948   -0.178661    0.339880
N        1.121568    2.653753   -0.189660
C        0.815051    3.887606    0.225692
C       -0.495639    4.359124    0.365597
H       -0.607197    5.398912    0.646370
C       -1.676466    3.612894    0.253637
N       -1.713553    2.335271   -0.133956
C        1.926706    4.849658    0.573568
H        2.476623    4.510598    1.456907
H        1.532982    5.847321    0.773984
H        2.656417    4.911231   -0.239236
C       -2.966550    4.320344    0.598466
H       -3.693430    4.207776   -0.211933
H       -2.795085    5.383106    0.776578
H       -3.429943    3.890276    1.491228
C        2.493403    2.259644   -0.046292
C        2.924736    1.798436    1.210313
C        4.256187    1.414710    1.368026
C        5.168725    1.477617    0.310993
C        4.714106    1.947732   -0.920810
C        3.386757    2.336973   -1.123204
C       -2.947625    1.640029    0.087624
C       -3.879145    1.454508   -0.944714
C       -5.061259    0.760394   -0.660355
C       -5.345599    0.265710    0.611362
C       -4.413023    0.493499    1.627648
C       -3.215429    1.165831    1.387327
P       -1.588219   -2.244524   -0.993350
C       -2.857193   -2.457847    0.331880
C       -1.369543   -4.026663   -1.474253
C       -2.710903   -1.742052   -2.369441
P        0.695787   -1.988587    1.359350
C        2.465959   -1.848724    1.889693
C        0.497712   -3.821712    1.631364
P        1.607564   -1.931116   -1.794106
C        2.293437   -3.629766   -1.462034
C        3.191964   -1.000745   -1.930543
C        1.264235   -2.172047   -3.600517
C       -0.127796   -1.455208    2.932050
H        4.587568    1.051356    2.339095
H        5.407109    2.001304   -1.758176
H        3.592555   -0.822305   -0.930197
H        3.934168   -1.516667   -2.550160
H        2.967842   -0.025126   -2.365217
H        2.749890   -3.669341   -0.470594
H        1.486162   -4.365541   -1.497402
H        3.051406   -3.900835   -2.205305
H        1.122994   -1.191362   -4.056085
H        2.085909   -2.699535   -4.095873
H        0.336152   -2.733540   -3.736367
H       -0.792948   -4.091685   -2.400760
H       -0.820192   -4.556774   -0.693978
H       -2.335937   -4.519475   -1.628858
H       -3.138541   -0.769864   -2.120330
H       -2.131022   -1.632837   -3.287168
H       -3.519934   -2.465521   -2.517427
H       -3.192496   -1.464547    0.633263
H       -3.715123   -3.049100   -0.007814
H       -2.409536   -2.944278    1.202112
H        2.638079   -2.263200    2.889851
H        3.100493   -2.376653    1.173116
H        2.758117   -0.799003    1.864184
H       -0.562168   -4.088080    1.598385
H        1.012333   -4.379667    0.847287
H        0.901178   -4.124548    2.604575
H        0.114319   -0.412018    3.140103
H       -1.210200   -1.527648    2.800124
H        0.182347   -2.067650    3.786724
H       -4.615397    0.122413    2.630575
H       -5.781573    0.610441   -1.462338
C       -0.521588    0.475256   -3.434786
C       -0.926123    0.402578   -4.777537
C       -1.231562    1.549687   -5.496316
C       -1.059942    2.787321   -4.875047
C       -0.636288    2.841637   -3.551100
N       -0.414242    1.697070   -2.853581
H       -1.585261    1.501152   -6.525444
H       -0.253738   -0.355700   -2.139483
H       -1.004400   -0.574550   -5.252991
H       -1.256937    3.712254   -5.408495
C        1.940500    1.701241    2.339978
H        1.098130    1.076288    2.024672
H        2.393737    1.257279    3.230000
H        1.525210    2.676372    2.617431
C        2.933660    2.826182   -2.470193
H        2.042432    2.289624   -2.807591
H        2.673235    3.890888   -2.445352
H        3.718190    2.695278   -3.220112
C        6.589325    1.010657    0.488482
H        7.265768    1.502147   -0.217219
H        6.953565    1.206973    1.501760
H        6.668444   -0.070171    0.318240
C       -3.645943    1.999727   -2.326803
H       -3.145731    2.970174   -2.296231
H       -3.006533    1.337045   -2.918306
H       -4.591706    2.115170   -2.863123
C       -2.223755    1.396016    2.491703
H       -2.153401    2.454836    2.767687
H       -2.490159    0.830085    3.387630
H       -1.228335    1.084163    2.167029
C       -6.595650   -0.528771    0.878488
H       -7.378478   -0.308942    0.146599
H       -6.387094   -1.604429    0.823995
H       -6.995702   -0.326418    1.877135
C       -0.455736    4.166357   -2.880441
H       -0.410320    4.973394   -3.615525
H       -1.282892    4.374474   -2.196287
H        0.452225    4.181514   -2.279370

111
Int-2a

SCF (B3PW91) =  	-2801.14912321
E(SCF)+ZPE(0 K)=  	-2800.199339
H(298 K)=  		-2800.140334
G(298 K)=  		-2800.285741
Lowest Frequency = 	 18.5156cm-1

 Fe                 0.07000800   -1.52237100    0.01803400
 Al                -0.09137300    0.77296400    0.38020800
 H                  0.92330400   -0.47407300   -0.76037100
 H                 -1.20526000   -0.68653800   -0.22963800
 N                  1.29983200    2.16000200   -0.09923400
 C                  0.99591500    3.44077100   -0.29607200
 C                 -0.32284800    3.92954200   -0.36373200
 H                 -0.43569700    5.00623400   -0.39403700
 C                 -1.46949400    3.17672200   -0.60032200
 N                 -1.49128100    1.83178900   -0.57374900
 C                  2.09393500    4.45242900   -0.52621700
 H                  2.75732400    4.11804400   -1.32962100
 H                  1.67748800    5.42335800   -0.79713700
 H                  2.71537000    4.57787600    0.36362400
 C                 -2.73637200    3.93610100   -0.92233000
 H                 -3.58911600    3.50542800   -0.38925600
 H                 -2.63473900    4.98663000   -0.64371900
 H                 -2.97595400    3.88718400   -1.98877500
 C                  2.68959900    1.81441400   -0.16605800
 C                  3.20539300    1.33378400   -1.38582300
 C                  4.55401500    0.99431300   -1.46348700
 C                  5.40657500    1.11053300   -0.36131500
 C                  4.88125600    1.63301800    0.81864800
 C                  3.53853200    2.01423400    0.93667700
 C                 -2.58178000    1.23198400   -1.28063200
 C                 -3.66731700    0.64719300   -0.60778500
 C                 -4.71373000    0.10552400   -1.36111300
 C                 -4.72945100    0.15576300   -2.75574800
 C                 -3.65011400    0.76389400   -3.39911900
 C                 -2.56938300    1.28554900   -2.68773900
 P                 -1.33943200   -2.69366700    1.20560100
 C                 -3.05793000   -2.81494400    0.53937900
 C                 -1.09981300   -4.48862500    1.60585000
 C                 -1.62029800   -2.02590200    2.89467800
 P                 -0.26190300   -2.48849400   -1.91546800
 C                  1.11304800   -2.36766300   -3.14572300
 C                 -0.62041700   -4.30477800   -2.03673600
 P                  1.90761600   -2.58731000    0.57696600
 C                  2.32285000   -4.28039000   -0.05655600
 C                  3.47322300   -1.71973000    0.17566700
 C                  2.15892600   -2.92559500    2.37334400
 C                 -1.64554600   -1.86662500   -2.94966900
 H                  4.94891300    0.62108100   -2.40660000
 H                  5.53422800    1.76837400    1.67904800
 H                  3.52051300   -1.55371300   -0.90199300
 H                  4.35372700   -2.28196500    0.50496500
 H                  3.46580900   -0.73802900    0.65230100
 H                  2.39353600   -4.28529500   -1.14684700
 H                  1.54153500   -4.98293000    0.24509600
 H                  3.27837400   -4.62019300    0.35693900
 H                  1.88298700   -2.02923100    2.93299400
 H                  3.19823400   -3.20006300    2.58191600
 H                  1.51233500   -3.74506600    2.69401100
 H                 -0.19714600   -4.63212600    2.20214800
 H                 -0.99409000   -5.06129200    0.68151200
 H                 -1.95412400   -4.87832100    2.16977000
 H                 -1.94542300   -0.98615200    2.82359300
 H                 -0.65899100   -2.01214100    3.41432400
 H                 -2.35413800   -2.60945400    3.46052500
 H                 -3.37376400   -1.83963200    0.17123600
 H                 -3.76109700   -3.17881300    1.29593000
 H                 -3.06702000   -3.50589400   -0.30818500
 H                  0.88831300   -2.91577400   -4.06697500
 H                  2.04025500   -2.75078900   -2.71333500
 H                  1.26945400   -1.31336000   -3.38224600
 H                 -1.58006800   -4.51800800   -1.55943100
 H                  0.14975700   -4.88841300   -1.53174100
 H                 -0.67857700   -4.62109500   -3.08369900
 H                 -1.39904200   -0.85666100   -3.27349900
 H                 -2.55383000   -1.79835700   -2.34696300
 H                 -1.82086400   -2.49406800   -3.83017900
 H                 -3.63229400    0.80524000   -4.48659100
 H                 -5.54937000   -0.35315900   -0.83563700
 C                  0.23765200    0.84591500    3.36874700
 C                 -0.43947700    0.93400000    4.65216600
 C                 -1.51230800    1.74412300    4.84069900
 C                 -2.01375700    2.50100000    3.73890800
 C                 -1.45765500    2.27104600    2.51234000
 N                 -0.42961500    1.40891700    2.25314200
 H                 -1.98229900    1.81715000    5.81899900
 H                 -0.02258400    0.35731700    5.47357900
 H                 -2.83680000    3.19844400    3.84421300
 H                 -1.86551300    2.76778500    1.64381700
 C                  2.31428600    1.23936400   -2.58970900
 H                  1.46686400    0.58240000   -2.37121800
 H                  2.85309800    0.84465800   -3.45517600
 H                  1.90111100    2.21850800   -2.85817700
 C                  3.08299500    2.70342500    2.19570400
 H                  1.99718800    2.78733000    2.25036700
 H                  3.51680800    3.71037900    2.24730100
 H                  3.41124600    2.16003200    3.08439700
 C                  6.84035100    0.66030800   -0.44603400
 H                  7.46597900    1.16201700    0.29807500
 H                  7.26514900    0.85516800   -1.43594000
 H                  6.91809900   -0.41909700   -0.26604000
 C                 -3.73800200    0.64430600    0.89123000
 H                 -3.87816800    1.65421300    1.28895300
 H                 -2.81262300    0.26653900    1.33246000
 H                 -4.56576800    0.02642000    1.24873300
 C                 -1.38178800    1.85670600   -3.41437700
 H                 -1.27507800    2.93744300   -3.26713900
 H                 -1.45134200    1.66976000   -4.48928000
 H                 -0.45786700    1.40816500   -3.03875300
 C                 -5.85252100   -0.46338300   -3.54465400
 H                 -6.78182400   -0.49262900   -2.96789800
 H                 -5.60937400   -1.49561600   -3.82571500
 H                 -6.04412300    0.08790400   -4.47050500
 C                  1.45682600    0.24421900    3.27709900
 H                  0.39771000   -0.81128800    1.32929700
 H                  1.92103600   -0.16250700    4.16925400
 H                  2.02812600    0.21057600    2.35910300

111
Int-2b

SCF (B3PW91) =  	-2801.11461916
E(SCF)+ZPE(0 K)=  	-2800.165648
H(298 K)=  		-2800.106282
G(298 K)=  		-2800.253404
Lowest Frequency = 	 12.6666cm-1

Fe        0.278708   -1.478744    0.233909
Al       -0.071079    0.760537   -0.288366
H        1.408647   -0.431729    0.318593
H       -0.593031   -0.571907    1.124291
N        1.219469    2.141771    0.376356
C        0.895176    3.344147    0.870889
C       -0.416544    3.772240    1.090750
H       -0.535703    4.787294    1.447935
C       -1.598254    3.034313    0.919268
N       -1.641364    1.798635    0.416578
C        1.993108    4.332390    1.192304
H        2.594681    4.008333    2.046137
H        1.577546    5.315819    1.417441
H        2.680732    4.422457    0.345542
C       -2.885398    3.724082    1.308059
H       -3.567701    3.763135    0.452857
H       -2.695070    4.740962    1.653818
H       -3.411144    3.180062    2.097435
C        2.597799    1.767132    0.523527
C        3.034467    1.378483    1.805301
C        4.375590    1.051578    1.996490
C        5.293715    1.070391    0.942236
C        4.831454    1.444379   -0.317970
C        3.497933    1.800667   -0.550052
C       -2.915415    1.137110    0.484158
C       -3.805815    1.164179   -0.602526
C       -5.038738    0.513798   -0.473792
C       -5.411403   -0.150642    0.692904
C       -4.525114   -0.121329    1.772130
C       -3.285939    0.514806    1.693839
P       -1.469885   -2.778510    0.043515
C       -2.538654   -3.037711    1.529056
C       -1.297491   -4.554364   -0.466192
C       -2.712604   -2.204663   -1.178169
P        1.088788   -2.382972    2.049657
C        2.892398   -2.169728    2.375648
C        0.993596   -4.216739    2.338023
P        1.587289   -2.456445   -1.232956
C        2.428379   -4.085150   -0.948199
C        3.039335   -1.426233   -1.697026
C        0.874668   -2.778489   -2.897238
C        0.367948   -1.866721    3.673221
H        4.708831    0.755502    2.989682
H        5.526784    1.463368   -1.154906
H        3.594454   -1.153419   -0.796734
H        3.696740   -1.929524   -2.414579
H        2.654994   -0.505257   -2.140362
H        3.070787   -4.046601   -0.064957
H        1.672829   -4.860577   -0.795679
H        3.040411   -4.357528   -1.814841
H        0.292524   -1.876637   -3.139917
H        1.655437   -2.968786   -3.641310
H        0.199532   -3.636886   -2.864216
H       -0.869126   -4.614878   -1.468366
H       -0.631490   -5.079216    0.221989
H       -2.271520   -5.055755   -0.472567
H       -3.215423   -1.333171   -0.756158
H       -2.180258   -1.868658   -2.074315
H       -3.456411   -2.973377   -1.413170
H       -2.773168   -2.064264    1.958497
H       -3.470740   -3.549842    1.266821
H       -2.007992   -3.632603    2.276886
H        3.183317   -2.536360    3.366157
H        3.453875   -2.718433    1.614699
H        3.152779   -1.117907    2.270087
H       -0.049229   -4.531575    2.419529
H        1.449669   -4.754673    1.505691
H        1.510948   -4.491697    3.263746
H        0.483758   -0.792057    3.813555
H       -0.701866   -2.089136    3.657432
H        0.836960   -2.392712    4.512078
H       -4.805511   -0.608249    2.704300
H       -5.722906    0.527882   -1.319985
C       -0.631376    0.126199   -2.983836
C       -0.964785    0.273421   -4.351225
C       -0.974502    1.495236   -4.998984
C       -0.667468    2.631762   -4.249864
C       -0.364406    2.510173   -2.900667
N       -0.329718    1.281870   -2.293992
H       -1.218230    1.586861   -6.057201
H       -0.302770   -0.889760   -1.066717
H       -1.213989   -0.628408   -4.911023
H       -0.674812    3.618731   -4.702549
C        2.044003    1.292886    2.930965
H        1.162059    0.740773    2.590170
H        2.472629    0.782690    3.797462
H        1.693318    2.277937    3.259490
C        3.073160    2.233956   -1.924381
H        2.117410    1.792496   -2.213994
H        2.954088    3.322827   -1.977873
H        3.819161    1.949782   -2.671173
C        6.726422    0.663446    1.163732
H        7.370243    0.992245    0.342957
H        7.122075    1.083111    2.094564
H        6.816826   -0.427148    1.237512
C       -3.483773    1.871625   -1.888298
H       -2.827765    2.728364   -1.727581
H       -2.967318    1.201926   -2.583145
H       -4.398832    2.221521   -2.374568
C       -2.378801    0.563408    2.892055
H       -2.242903    1.587074    3.259888
H       -2.779073   -0.038161    3.712636
H       -1.388735    0.180794    2.627782
C       -6.714923   -0.897552    0.784356
H       -7.455847   -0.503272    0.082621
H       -6.570211   -1.958526    0.546115
H       -7.138357   -0.846330    1.792422
C       -0.119462    3.763278   -2.120039
H       -0.121627    4.632733   -2.781378
H       -0.890419    3.913184   -1.361591
H        0.831862    3.733130   -1.591661

111
TS-2

SCF (B3PW91) =  	-2801.12053010
E(SCF)+ZPE(0 K)=  	-2800.171957
H(298 K)=  		-2800.113118
G(298 K)=  		-2800.258460
Lowest Frequency = 	-38.9995cm-1

 Fe                 0.01177900   -1.67185800    0.38343600
 Al                -0.04646500    0.62847800    0.77497000
 H                  0.99955300   -0.62827400   -0.19779200
 H                 -1.18984300   -0.79393500   -0.01223600
 N                  1.41329200    1.90435400    0.23372000
 C                  1.14883600    3.21255300    0.29839800
 C                 -0.14607000    3.71771300    0.52629300
 H                 -0.21941800    4.76630300    0.79062800
 C                 -1.34183700    3.08389600    0.17574700
 N                 -1.41457500    1.78125200   -0.14809300
 C                  2.22981400    4.22134000    0.00053000
 H                  2.56103500    4.10213700   -1.03742500
 H                  1.85804900    5.23901600    0.12714600
 H                  3.11120200    4.08620200    0.63065800
 C                 -2.57411400    3.95063500    0.09444200
 H                 -3.48267900    3.34862000    0.04160500
 H                 -2.61736000    4.58016300    0.98811500
 H                 -2.54521800    4.60865200   -0.78027100
 C                  2.65188700    1.48476800   -0.37125300
 C                  2.62478400    1.11517900   -1.73318300
 C                  3.78604000    0.65009500   -2.35136800
 C                  4.99944500    0.55622800   -1.66913400
 C                  5.01992500    0.98056000   -0.34449300
 C                  3.87750000    1.44296400    0.31972700
 C                 -2.38930500    1.38708300   -1.11724800
 C                 -3.46216900    0.53216000   -0.77704700
 C                 -4.29233300    0.03093300   -1.77958000
 C                 -4.13003400    0.37720000   -3.12263700
 C                 -3.15256900    1.32062900   -3.42194900
 C                 -2.29915400    1.85325500   -2.44813100
 P                 -1.51757600   -3.04635900    1.14198400
 C                 -3.07065500   -3.20685700    0.14589700
 C                 -1.15621000   -4.85114200    1.36641100
 C                 -2.22933100   -2.71875800    2.81605400
 P                  0.03603900   -2.41236300   -1.67772100
 C                  1.63883400   -2.25277400   -2.57582600
 C                 -0.29661000   -4.18554600   -2.11050100
 P                  1.78744500   -2.70094200    1.13545500
 C                  2.30975900   -4.39288600    0.58630100
 C                  3.36336600   -1.79994700    0.86852000
 C                  1.84543200   -2.92629500    2.96637700
 C                 -1.13213600   -1.58889200   -2.83223500
 H                  3.73991500    0.36559100   -3.40106800
 H                  5.95685400    0.94823800    0.20869200
 H                  3.49007900   -1.58884000   -0.19575700
 H                  4.23159600   -2.34597500    1.25249000
 H                  3.28233700   -0.83918100    1.37621100
 H                  2.52966000   -4.38062700   -0.48429900
 H                  1.51594300   -5.12025800    0.76391800
 H                  3.21053800   -4.71295800    1.12073100
 H                  1.73915700   -1.94165800    3.42900100
 H                  2.77960600   -3.39316400    3.29629400
 H                  1.00166100   -3.53988300    3.29254500
 H                 -0.39499600   -4.98645500    2.13907400
 H                 -0.78236200   -5.27523100    0.43269800
 H                 -2.05782800   -5.39484000    1.66769800
 H                 -2.87407600   -1.83831700    2.78618400
 H                 -1.41537900   -2.51872600    3.51674000
 H                 -2.82468600   -3.56782400    3.16773100
 H                 -3.37635000   -2.22600700   -0.21853200
 H                 -3.87827000   -3.65598000    0.73311700
 H                 -2.88364200   -3.84048100   -0.72383700
 H                  1.52269600   -2.42922600   -3.65039600
 H                  2.34776400   -2.98242400   -2.17518600
 H                  2.05508700   -1.26319400   -2.39898500
 H                 -1.31130200   -4.47400500   -1.83069300
 H                  0.40515100   -4.83024600   -1.57558500
 H                 -0.17504300   -4.34814200   -3.18676200
 H                 -0.94529800   -0.51454300   -2.82845600
 H                 -2.14946700   -1.72914700   -2.45943100
 H                 -1.05087000   -1.97641000   -3.85352900
 H                 -3.04513500    1.66903200   -4.44798100
 H                 -5.10628100   -0.63412000   -1.49590100
 C                  0.05551400    2.42210500    3.32100800
 C                 -0.92944700    3.39522400    3.77727300
 C                 -2.20938900    2.99914800    4.00523000
 C                 -2.59085200    1.65035700    3.71079000
 C                 -1.70278500    0.90004000    2.98894800
 N                 -0.45904000    1.30698000    2.61312000
 H                 -2.93905100    3.69614600    4.41238800
 H                 -0.59162600    4.39988300    4.01731400
 H                 -3.56862700    1.25790100    3.96584300
 H                 -1.97483800   -0.07903800    2.61365400
 C                  1.38109300    1.29528300   -2.54909400
 H                  0.48703900    0.96468300   -2.01632600
 H                  1.44112200    0.75865100   -3.49951600
 H                  1.24269000    2.35611500   -2.77629900
 C                  4.03608500    1.86076800    1.75330300
 H                  3.26946800    2.56524000    2.06935100
 H                  5.02081900    2.31015700    1.91377000
 H                  3.96506300    0.99692900    2.42630800
 C                  6.22979800    0.00583800   -2.33881900
 H                  6.26059200    0.26815600   -3.40104300
 H                  6.25224700   -1.08906300   -2.27418600
 H                  7.14468200    0.37919300   -1.86925200
 C                 -3.77873600    0.22513800    0.65326000
 H                 -3.71231100    1.11940600    1.27736700
 H                 -3.05928300   -0.48731700    1.05827700
 H                 -4.77931300   -0.20519000    0.75089300
 C                 -1.37869200    2.96552000   -2.87941100
 H                 -1.96599900    3.87212100   -3.07036100
 H                 -0.86717000    2.71373400   -3.81335900
 H                 -0.62928000    3.21441800   -2.13052000
 C                 -4.98508200   -0.24018600   -4.19569700
 H                 -5.99668100   -0.44933100   -3.83341300
 H                 -4.55780300   -1.19291600   -4.53289800
 H                 -5.06496200    0.40972400   -5.07231300
 C                  1.37513200    2.51189100    3.59796800
 H                  0.05571400   -1.04050700    1.78309700
 H                  1.79143200    3.38104400    4.09665000
 H                  2.02619200    1.68550900    3.35753000

111
Int-3

SCF (B3PW91) =  	-2801.15703174
E(SCF)+ZPE(0 K)=  	-2800.206735
H(298 K)=  		-2800.147868
G(298 K)=  		-2800.292181
Lowest Frequency = 	 24.9083cm-1

Fe       -0.127934    1.065208    0.984397
P        1.712645    1.841914    1.894571
P       -1.048984    2.989226    0.401112
P       -1.253004    0.788675    2.849026
Al       -0.127298   -0.481517   -0.775297
N        1.553105   -0.991072   -1.659044
N       -0.617522   -2.387035   -0.494052
N       -1.414472   -0.019848   -2.248633
C        1.715925   -2.143667   -2.327101
C        1.704669    2.911264    3.411253
H        1.067263    3.786307    3.279267
H        2.721783    3.245829    3.641314
H        1.334070    2.334744    4.263204
C       -1.568133   -2.725617    0.520870
C       -0.163057   -3.391615   -1.244932
C        1.760454    1.407538   -3.301475
H        1.464676    0.598832   -3.977302
H        2.048433    2.282735   -3.889817
H        0.855771    1.654919   -2.739295
C       -0.535779   -1.032909   -4.298641
H       -0.136769   -1.895036   -3.786987
H       -0.398961   -0.965474   -5.373343
C       -1.081885   -3.084373    1.794480
C       -2.943512   -2.765157    0.243278
C       -3.821318   -3.122732    1.275299
H       -4.888593   -3.148265    1.062407
C        0.399501   -3.128215    2.048126
H        0.907603   -3.794069    1.341863
H        0.618532   -3.476032    3.061565
H        0.834176   -2.131346    1.912634
C       -3.494385   -2.497356   -1.132008
H       -4.203462   -1.663589   -1.117913
H       -4.036741   -3.375793   -1.500453
H       -2.712530   -2.243224   -1.847867
C        2.861228    0.982718   -2.378268
C        0.876590   -3.249717   -2.175980
H        1.090857   -4.109778   -2.797951
C       -0.763577   -4.767896   -1.094377
H       -0.676144   -5.121168   -0.062269
H       -0.269912   -5.484276   -1.752244
H       -1.831671   -4.751866   -1.331102
C        5.105763    1.319887   -1.464380
C       -1.226549   -0.059090   -3.656373
C        3.619116   -1.837452    0.085377
H        2.635320   -1.883270    0.559906
H        4.390740   -1.898678    0.857728
H        3.704126   -2.735821   -0.537357
C        2.720319   -0.165927   -1.582140
C        4.059065    1.700061   -2.308025
H        4.172709    2.586145   -2.929680
C       -3.372670   -3.446306    2.554037
C       -2.577074    0.563362   -1.824964
H       -2.798311    0.415762   -0.772111
C       -2.886076    3.189665    0.473336
H       -3.360601    2.402415   -0.109045
H       -3.187555    4.160037    0.065549
H       -3.232385    3.120553    1.507024
C       -1.853924    1.025956   -4.405447
H       -1.484692    1.229806   -5.407043
C        3.761775   -0.578736   -0.730146
C       -0.601294    4.568680    1.262553
H       -0.873456    4.508174    2.318967
H       -1.126679    5.416570    0.810503
H        0.473630    4.749031    1.192382
C       -3.398104    1.340629   -2.594169
H       -4.303235    1.767294   -2.177502
C        2.864538   -2.281506   -3.297444
H        2.887726   -1.417446   -3.967534
H        2.758491   -3.189127   -3.893769
H        3.831407   -2.314960   -2.787355
C        4.935666    0.176832   -0.680853
H        5.736472   -0.138821   -0.014699
C       -1.993507   -3.431937    2.790007
H       -1.618536   -3.704441    3.774778
C       -2.926917    0.068775    2.620300
H       -3.513523    0.752695    2.001530
H       -3.441871   -0.098750    3.572090
H       -2.829738   -0.872106    2.082105
C       -4.339163   -3.766224    3.662657
H       -5.293661   -4.131771    3.272799
H       -4.550721   -2.871738    4.261745
H       -3.935811   -4.523642    4.342200
C        2.805909    2.844868    0.809015
H        3.024599    2.255378   -0.080617
H        3.740864    3.122447    1.306982
H        2.282668    3.750486    0.491862
C       -0.714158    3.494927   -1.334638
H        0.367452    3.600848   -1.453880
H       -1.207814    4.439380   -1.586529
H       -1.063799    2.710581   -2.009213
C       -2.940605    1.669662   -3.908786
H       -3.451844    2.430160   -4.494921
C       -1.714513    2.224955    3.929476
H       -0.825612    2.743907    4.289142
H       -2.296935    1.881422    4.790975
H       -2.320387    2.938460    3.367454
C        2.906075    0.577916    2.497309
H        2.381819   -0.139433    3.132580
H        3.736230    1.031216    3.049335
H        3.299378    0.050668    1.632036
C       -0.552531   -0.313167    4.151347
H       -0.375555   -1.297458    3.720741
H       -1.230389   -0.408882    5.006012
H        0.402532    0.092652    4.496098
C        6.357483    2.150082   -1.364463
H        6.597143    2.632391   -2.317136
H        7.218715    1.546645   -1.062090
H        6.236993    2.945571   -0.618399
H        0.607795    1.196601   -0.390264
H        0.524756   -0.330373    1.161701
H       -1.344150    0.316269    0.382727

111
TS-3

SCF (B3PW91) =  	-2801.13705298
E(SCF)+ZPE(0 K)=  	-2800.187672
H(298 K)=  		-2800.129523
G(298 K)=  		-2800.273498
Lowest Frequency = 	-398.9788cm-1

Fe        9.165491    2.324415    5.405490
P       11.023563    3.081146    6.290770
P        8.212328    4.219000    4.866603
P        8.085421    1.968798    7.282582
Al        9.287341    0.745391    3.714211
N       10.883303    0.207736    2.803998
N        8.593927   -1.059044    3.913280
N        8.216240    1.229387    1.958186
C       10.742046   -0.710377    1.788309
C       11.055052    3.989367    7.906078
H       10.442297    4.891322    7.836863
H       12.079383    4.276726    8.165097
H       10.659573    3.360842    8.707331
C        7.835807   -1.506657    5.032629
C        8.904596   -1.996901    2.966621
C       11.540325    2.988701    1.838721
H       11.718826    2.995405    0.756772
H       11.668863    4.018586    2.186949
H       10.500757    2.710639    2.010857
C        9.815330    0.547201    0.243040
H       10.567803    1.268041    0.507296
H        9.922953    0.118093   -0.750179
C        8.505400   -1.963985    6.186367
C        6.430378   -1.564462    4.980540
C        5.724995   -2.071679    6.077884
H        4.638377   -2.116605    6.024254
C       10.006464   -1.985778    6.217936
H       10.401292   -2.639112    5.433022
H       10.380427   -2.341802    7.182469
H       10.413573   -0.988109    6.026507
C        5.670152   -1.067110    3.784485
H        5.367089   -0.024989    3.935161
H        4.759586   -1.652494    3.622484
H        6.270950   -1.086466    2.874449
C       12.507693    2.075475    2.545513
C        9.805867   -1.797084    1.947704
H        9.856888   -2.562621    1.181034
C        8.251100   -3.356779    3.055172
H        8.507698   -3.845361    4.001814
H        8.581933   -3.998974    2.236934
H        7.159009   -3.289377    3.028014
C       14.790536    1.802151    3.394966
C        8.496808    0.728286    0.691042
C       12.839966   -1.347151    4.234351
H       12.759485   -1.291039    5.326391
H       13.639514   -2.059385    4.004755
H       11.896691   -1.742729    3.858033
C       12.169418    0.782502    2.997977
C       13.809739    2.550379    2.748450
H       14.056420    3.549042    2.389990
C        6.367951   -2.496997    7.239363
C        6.937244    1.569632    2.237480
H        6.794817    1.979931    3.231948
C        6.363591    4.300607    4.883547
H        5.952053    3.506892    4.257207
H        6.003915    5.267309    4.516122
H        5.995148    4.150644    5.901293
C        7.394059    0.334275   -0.127269
H        7.613899   -0.174700   -1.061117
C       13.152520    0.013421    3.667282
C        8.556806    5.787276    5.789491
H        8.258482    5.671727    6.834008
H        8.011235    6.631183    5.354314
H        9.625792    6.010520    5.763047
C        5.864449    1.376429    1.397718
H        4.870857    1.692879    1.693629
C       11.955694   -1.057227    0.946204
H       12.502683   -0.166636    0.630683
H       11.644602   -1.614618    0.060643
H       12.645690   -1.688716    1.518422
C       14.435715    0.530872    3.847329
H       15.175702   -0.076527    4.366528
C        7.763530   -2.434946    7.271087
H        8.291473   -2.780025    8.158696
C        6.434368    1.185798    7.123291
H        5.808400    1.807959    6.478760
H        5.946439    1.052185    8.094463
H        6.559113    0.217833    6.641664
C        5.586307   -2.974823    8.434179
H        5.399728   -2.150719    9.134324
H        6.126945   -3.751170    8.984864
H        4.612919   -3.380712    8.142385
C       12.029997    4.254140    5.288721
H       12.381346    3.719358    4.407070
H       12.894722    4.625949    5.848117
H       11.418943    5.098865    4.963163
C        8.556323    4.777571    3.147169
H        9.625679    4.984871    3.062817
H        7.984955    5.671647    2.876505
H        8.322888    3.959695    2.461482
C        6.105080    0.672651    0.199849
H        5.284369    0.414007   -0.464517
C        7.616748    3.364779    8.411411
H        8.490239    3.946407    8.707243
H        7.124071    2.981037    9.311084
H        6.920337    4.032431    7.897695
C       12.279097    1.785024    6.639165
H       11.842331    1.041691    7.310815
H       13.191300    2.199154    7.081522
H       12.522291    1.293759    5.695497
C        8.889029    0.839182    8.496178
H        9.045899   -0.121245    8.004336
H        8.271428    0.693651    9.388642
H        9.861393    1.240719    8.791786
C       16.168385    2.359156    3.636428
H       16.932056    1.576577    3.585967
H       16.238339    2.816459    4.631396
H       16.424502    3.130827    2.904173
H        9.939364    2.477880    4.069663
H        9.793973    0.913722    5.593210
H        7.948513    1.625421    4.724721

111
Int-4

SCF (B3PW91) =  	-2801.16988372
E(SCF)+ZPE(0 K)=  	-2800.217843
H(298 K)=  		-2800.159861
G(298 K)=  		-2800.303575
Lowest Frequency = 	 22.7809cm-1

Fe       -0.244205    1.251303    0.976585
P        1.615185    2.067784    1.798900
P       -1.226559    3.115544    0.407337
P       -1.297298    0.908665    2.869138
Al       -0.048679   -0.400096   -0.647060
N        1.421251   -0.725419   -1.734637
N       -0.699136   -2.186402   -0.457725
N       -1.294535   -0.018013   -2.347506
C        1.190513   -1.620180   -2.883872
C        1.662450    3.038630    3.377380
H        1.019508    3.918414    3.299960
H        2.684142    3.364474    3.599261
H        1.308252    2.422547    4.207834
C       -1.522091   -2.618417    0.612236
C       -0.346611   -3.127792   -1.417306
C        2.163803    1.887116   -2.832563
H        2.290480    1.730682   -3.911582
H        2.338425    2.951558   -2.642039
H        1.129675    1.651018   -2.577112
C        0.387091   -0.868597   -3.978180
H        0.983299   -0.016076   -4.330048
H        0.254760   -1.526849   -4.846125
C       -0.930229   -3.017588    1.831501
C       -2.922192   -2.700564    0.474245
C       -3.697214   -3.151570    1.549388
H       -4.777956   -3.211382    1.426807
C        0.566459   -3.029403    1.958997
H        1.015247   -3.681495    1.202902
H        0.880206   -3.377246    2.948080
H        0.980824   -2.031174    1.786502
C       -3.606612   -2.319190   -0.810788
H       -4.123388   -1.358061   -0.705794
H       -4.363310   -3.061426   -1.087068
H       -2.893619   -2.223185   -1.630874
C        3.117163    1.033012   -2.040877
C        0.450139   -2.886923   -2.491966
H        0.601928   -3.722610   -3.171127
C       -0.884054   -4.531462   -1.240580
H       -0.592835   -4.943980   -0.267636
H       -0.503102   -5.192877   -2.021581
H       -1.978759   -4.557557   -1.270053
C        5.358360    0.765017   -1.100550
C       -0.974708   -0.342633   -3.617349
C        3.303821   -2.303323   -0.185797
H        3.267383   -2.237478    0.908418
H        4.048536   -3.067214   -0.437127
H        2.324496   -2.632867   -0.537264
C        2.718688   -0.223154   -1.522570
C        4.418104    1.498294   -1.825161
H        4.701376    2.469970   -2.229300
C       -3.129774   -3.510278    2.770788
C       -2.510714    0.492908   -2.090360
H       -2.691256    0.701103   -1.041212
C       -3.077065    3.194041    0.422305
H       -3.489252    2.393569   -0.194409
H       -3.440112    4.156131    0.045789
H       -3.443802    3.053310    1.442076
C       -1.905676   -0.138813   -4.647272
H       -1.630517   -0.414329   -5.660369
C        3.669335   -0.971542   -0.785137
C       -0.893522    4.705416    1.298502
H       -1.174306    4.602763    2.349108
H       -1.457287    5.534262    0.857521
H        0.171582    4.943178    1.251989
C       -3.465170    0.736038   -3.061749
H       -4.425132    1.159791   -2.787604
C        2.505585   -2.049335   -3.562982
H        3.085030   -1.184905   -3.901777
H        2.286431   -2.678437   -4.432490
H        3.126522   -2.629088   -2.877260
C        4.960339   -0.471747   -0.593119
H        5.672771   -1.066375   -0.021951
C       -1.738294   -3.439956    2.887791
H       -1.268253   -3.738235    3.823842
C       -2.934417    0.091251    2.726780
H       -3.585989    0.717546    2.111633
H       -3.400395   -0.076086    3.703589
H       -2.799361   -0.860839    2.216110
C       -3.984462   -3.926238    3.938587
H       -4.198829   -3.070771    4.591887
H       -3.486716   -4.684230    4.552063
H       -4.945480   -4.333743    3.609938
C        2.584370    3.201521    0.719684
H        2.855577    2.648111   -0.179800
H        3.495555    3.553615    1.214608
H        1.976259    4.061538    0.429225
C       -0.887192    3.655800   -1.321335
H        0.188923    3.815244   -1.423128
H       -1.426949    4.570570   -1.588584
H       -1.166131    2.848243   -2.001936
C       -3.151445    0.407301   -4.379325
H       -3.867250    0.567612   -5.180521
C       -1.782813    2.320189    3.970744
H       -0.911182    2.911487    4.254582
H       -2.273827    1.951612    4.877710
H       -2.481656    2.974551    3.443194
C        2.890423    0.802421    2.181975
H        2.470019    0.077957    2.883966
H        3.800477    1.245074    2.600593
H        3.132618    0.282557    1.253475
C       -0.470776   -0.176635    4.107694
H       -0.313346   -1.152365    3.647970
H       -1.075475   -0.295959    5.012846
H        0.502504    0.242013    4.375928
C        6.738610    1.309546   -0.840885
H        7.471710    0.505864   -0.719142
H        6.760311    1.910451    0.077367
H        7.077059    1.955150   -1.657716
H        0.482847    1.403755   -0.380749
H        0.439384   -0.133657    1.191586
H       -1.439293    0.487134    0.337921

111
TS-4

SCF (B3PW91) =  	-2801.12399737
E(SCF)+ZPE(0 K)=  	-2800.175662
H(298 K)=  		-2800.116950
G(298 K)=  		-2800.261388
Lowest Frequency = 	-235.4529cm-1

Fe       -0.080760    1.154106    0.843117
P        1.760491    1.858227    1.814932
P       -0.884091    3.079370    0.171560
P       -1.248987    0.922927    2.676540
Al       -0.168420   -0.450482   -0.883080
N        1.671687   -0.981937   -1.648443
N       -0.546310   -2.413552   -0.642045
N       -2.176530   -0.171342   -1.691831
C        1.828627   -2.070409   -2.406864
C        1.692857    2.958444    3.310388
H        1.104152    3.854873    3.109250
H        2.704169    3.259028    3.604729
H        1.237798    2.425166    4.148798
C       -1.505892   -2.791711    0.351973
C       -0.055830   -3.377625   -1.422850
C        2.188987    1.459077   -3.250540
H        2.241125    0.877576   -4.179849
H        2.410498    2.501333   -3.497905
H        1.157956    1.374581   -2.904738
C       -0.675028   -0.168290   -3.458785
H       -0.416538   -1.210726   -3.276432
H       -0.287533    0.232772   -4.389748
C       -1.055044   -3.008700    1.671789
C       -2.860830   -2.993438    0.029505
C       -3.759462   -3.276765    1.066619
H       -4.811430   -3.405507    0.817535
C        0.413870   -2.974708    1.983643
H        0.975383   -3.626656    1.306214
H        0.608246   -3.298964    3.009917
H        0.807348   -1.960685    1.852147
C       -3.373136   -3.011967   -1.387662
H       -4.276200   -2.403890   -1.492044
H       -3.642646   -4.037148   -1.670423
H       -2.638209   -2.632470   -2.097132
C        3.155802    0.929588   -2.234335
C        0.948837   -3.160238   -2.376880
H        1.178864   -3.989351   -3.034645
C       -0.541546   -4.798352   -1.259400
H       -0.468644   -5.105269   -0.211384
H        0.052231   -5.483496   -1.865873
H       -1.590538   -4.903433   -1.546556
C        5.361280    1.078545   -1.179411
C       -1.905324    0.265486   -2.968839
C        3.550410   -1.984658    0.192729
H        2.546735   -1.958697    0.619805
H        4.278003   -2.133571    0.995420
H        3.585407   -2.866094   -0.458872
C        2.868246   -0.215960   -1.471439
C        4.401634    1.547350   -2.077022
H        4.620085    2.431631   -2.673084
C       -3.350476   -3.419058    2.390631
C       -3.382431    0.027334   -1.150100
H       -3.514596   -0.371065   -0.149724
C       -2.713959    3.275443    0.078017
H       -3.114061    2.500417   -0.577079
H       -2.990612    4.260552   -0.312707
H       -3.162003    3.147631    1.066418
C       -2.845951    1.145660   -3.594872
H       -2.597867    1.580449   -4.558470
C        3.830326   -0.719793   -0.572700
C       -0.472446    4.686763    0.998537
H       -0.827482    4.667824    2.032143
H       -0.944689    5.526782    0.477936
H        0.608576    4.844807    1.007905
C       -4.389615    0.739740   -1.776486
H       -5.347308    0.889035   -1.291243
C        3.034323   -2.204123   -3.310631
H        3.194350   -1.286580   -3.882771
H        2.903835   -3.036139   -4.005190
H        3.948697   -2.379824   -2.735150
C        5.052580   -0.060214   -0.433348
H        5.782831   -0.451554    0.272710
C       -1.983683   -3.313326    2.665920
H       -1.630773   -3.473430    3.682924
C       -2.901080    0.141154    2.467119
H       -3.510425    0.791113    1.833888
H       -3.407172   -0.014293    3.425843
H       -2.773929   -0.817170    1.962803
C       -4.343581   -3.660030    3.495251
H       -5.260670   -4.123950    3.120353
H       -4.626432   -2.713829    3.973284
H       -3.928583   -4.305966    4.275460
C        2.944839    2.834679    0.803751
H        3.205421    2.248709   -0.075704
H        3.853228    3.090114    1.359720
H        2.459339    3.753354    0.463799
C       -0.436821    3.493175   -1.564763
H        0.651597    3.552635   -1.641972
H       -0.887804    4.435486   -1.893915
H       -0.777221    2.676048   -2.206138
C       -4.072706    1.352510   -3.011490
H       -4.807828    1.982732   -3.507383
C       -1.779189    2.396268    3.672882
H       -0.913021    2.964004    4.014236
H       -2.367829    2.086100    4.542947
H       -2.394634    3.054903    3.055904
C        2.879463    0.571262    2.509645
H        2.300438   -0.102970    3.144796
H        3.703505    1.008882    3.083486
H        3.286846   -0.001087    1.680080
C       -0.570256   -0.117126    4.043608
H       -0.372522   -1.115369    3.653796
H       -1.273661   -0.189493    4.879805
H        0.370241    0.305831    4.405063
C        6.663886    1.806840   -0.984244
H        6.979246    2.319085   -1.898417
H        7.465196    1.125589   -0.681770
H        6.569550    2.568445   -0.200027
H        0.656021    1.202077   -0.542222
H        0.441585   -0.298396    1.023146
H       -1.356082    0.608619    0.274682

111
Int-5

SCF (B3PW91) =  	-2801.17259222
E(SCF)+ZPE(0 K)=  	-2800.222226
H(298 K)=  		-2800.163334
G(298 K)=  		-2800.308936
Lowest Frequency = 	 14.0853cm-1

Fe       -0.252598    1.072315    0.771406
P        1.524953    1.620282    1.919690
P       -0.829430    3.081832    0.124447
P       -1.674115    0.883492    2.423693
Al       -0.093519   -0.592877   -0.852885
N        1.705169   -1.099208   -1.625660
N       -0.431604   -2.527131   -0.398312
N       -3.346691    0.259607   -2.292846
C        1.785792   -2.202338   -2.376832
C        1.429841    2.577417    3.504912
H        0.932745    3.535780    3.342782
H        2.431222    2.760904    3.909050
H        0.855464    2.012425    4.243842
C       -1.168040   -2.934903    0.755598
C       -0.038995   -3.485177   -1.237377
C        1.801657    1.274703   -3.260169
H        1.673050    0.510266   -4.035002
H        1.980548    2.235233   -3.750283
H        0.855026    1.335908   -2.720221
C       -1.115147   -0.599544   -2.659687
H       -1.581990   -1.589071   -2.651634
H       -0.366238   -0.592961   -3.456458
C       -0.466219   -3.340665    1.903923
C       -2.572008   -2.971424    0.727944
C       -3.250894   -3.409445    1.870142
H       -4.338825   -3.435106    1.850438
C        1.032981   -3.282046    1.921875
H        1.475573   -3.942501    1.167342
H        1.433836   -3.563565    2.899213
H        1.361861   -2.266031    1.687288
C       -3.327447   -2.562426   -0.503134
H       -3.187434   -1.504614   -0.755548
H       -4.399949   -2.737068   -0.379349
H       -2.994042   -3.123614   -1.383287
C        2.921099    0.919219   -2.327120
C        0.879900   -3.267903   -2.280211
H        1.031908   -4.091699   -2.967277
C       -0.535405   -4.899222   -1.047031
H       -0.118038   -5.325351   -0.128241
H       -0.239493   -5.534241   -1.883617
H       -1.622932   -4.932803   -0.939236
C        5.134948    1.399152   -1.412895
C       -2.147567    0.419366   -2.898428
C        3.965545   -1.949568   -0.023952
H        2.954677   -2.291130    0.199544
H        4.532653   -1.879122    0.908852
H        4.440842   -2.731298   -0.629828
C        2.858758   -0.263465   -1.563425
C        4.056201    1.726055   -2.239821
H        4.096871    2.638209   -2.832245
C       -2.580254   -3.811873    3.025712
C       -4.313676    1.150233   -2.525592
H       -5.259960    0.961635   -2.017753
C       -2.606977    3.352094   -0.265274
H       -2.910370    2.588614   -0.981393
H       -2.789694    4.345927   -0.687059
H       -3.209521    3.231023    0.638573
C       -1.922734    1.533874   -3.737441
H       -0.961102    1.642291   -4.230932
C        3.951875   -0.635785   -0.758644
C       -0.513690    4.577349    1.176281
H       -0.976951    4.458888    2.157271
H       -0.916402    5.477619    0.699883
H        0.561508    4.712464    1.318576
C       -4.175053    2.265950   -3.347345
H       -5.000452    2.954536   -3.496561
C        2.932437   -2.364233   -3.347563
H        3.122909   -1.434226   -3.890217
H        2.723031   -3.159879   -4.065050
H        3.858314   -2.618771   -2.822331
C        5.062871    0.210519   -0.687727
H        5.896169   -0.074796   -0.047932
C       -1.183899   -3.779409    3.018321
H       -0.637272   -4.089308    3.907114
C       -3.343539    0.273801    1.952342
H       -3.729452    0.891075    1.138194
H       -4.039410    0.281630    2.798226
H       -3.237084   -0.745316    1.581899
C       -3.337469   -4.229766    4.258132
H       -4.319903   -4.641016    4.007179
H       -3.502310   -3.372829    4.923209
H       -2.789066   -4.984127    4.830959
C        2.806799    2.605516    1.039604
H        3.073647    2.069750    0.128718
H        3.701273    2.760123    1.652281
H        2.396436    3.577162    0.752983
C       -0.061155    3.678163   -1.439108
H        1.022530    3.553077   -1.376809
H       -0.308451    4.725967   -1.640967
H       -0.435104    3.059803   -2.256585
C       -2.934643    2.456517   -3.959302
H       -2.763978    3.309641   -4.611627
C       -2.183441    2.338129    3.456579
H       -1.310522    2.814226    3.906923
H       -2.867141    2.024234    4.252532
H       -2.695517    3.075999    2.833882
C        2.543377    0.208156    2.510528
H        1.931980   -0.420009    3.163026
H        3.442437    0.535880    3.043424
H        2.829422   -0.377969    1.638564
C       -1.241235   -0.298419    3.767026
H       -1.070930   -1.275559    3.313503
H       -2.034906   -0.376570    4.517817
H       -0.315736    0.020846    4.254159
C        6.313818    2.325175   -1.277726
H        6.516320    2.857845   -2.212160
H        7.220719    1.784491   -0.990706
H        6.125586    3.082131   -0.506070
H        0.693084    1.088982   -0.468909
H        0.149033   -0.395991    1.076084
H       -1.437416    0.561804   -0.090511

111
Int-6

SCF (B3PW91) =  	-2801.17298887
E(SCF)+ZPE(0 K)=  	-2800.223518
H(298 K)=  		-2800.164263
G(298 K)=  		-2800.311412
Lowest Frequency = 	 18.0456cm-1

Fe        0.047219    1.520884    0.363549
Al       -0.058050   -0.816418    0.467097
H        1.193383    0.551422    0.780362
H       -1.055566    0.686052    1.088820
N        1.324485   -1.953684   -0.401987
C        1.076381   -3.262394   -0.525936
C       -0.215310   -3.806515   -0.544322
H       -0.278670   -4.886401   -0.582507
C       -1.424910   -3.107257   -0.651383
N       -1.537223   -1.789716   -0.444958
C        2.226727   -4.223886   -0.695621
H        2.699619   -4.117155   -1.676851
H        1.885795   -5.254223   -0.583881
H        2.992731   -4.021313    0.057522
C       -2.633239   -3.900977   -1.086964
H       -3.486806   -3.733262   -0.424364
H       -2.408877   -4.968183   -1.113288
H       -2.949534   -3.588501   -2.088229
C        2.629751   -1.516736   -0.790383
C        2.912981   -1.402180   -2.166174
C        4.189158   -1.007642   -2.572712
H        4.394077   -0.911148   -3.637393
C        5.200947   -0.732513   -1.651696
C        4.902507   -0.873411   -0.296309
H        5.678481   -0.676305    0.441337
C        3.634999   -1.254968    0.157384
C       -2.763423   -1.177369   -0.853419
C       -3.852537   -1.085384    0.030246
C       -5.064540   -0.569798   -0.436744
H       -5.906172   -0.509401    0.250499
C       -5.213594   -0.099979   -1.742744
C       -4.106674   -0.168052   -2.591013
H       -4.194321    0.197834   -3.612384
C       -2.888033   -0.708317   -2.172898
P        0.357050    2.447904    2.321221
C        1.571518    1.620755    3.432713
H        1.251976    0.590677    3.600313
H        1.659172    2.135629    4.395376
H        2.546461    1.600326    2.939423
C       -1.114238    2.485147    3.435891
H       -1.893447    3.115410    2.999589
H       -0.866710    2.862263    4.433805
H       -1.503870    1.466657    3.510486
C        0.957980    4.189966    2.520810
H        1.964118    4.274308    2.100683
H        0.997765    4.474882    3.577582
H        0.306239    4.884773    1.988687
P       -1.608156    2.787299   -0.317947
C       -3.289423    2.305410    0.235327
H       -3.508388    1.316772   -0.160044
H       -4.052563    3.012856   -0.106095
H       -3.304106    2.242460    1.325908
C       -1.703645    4.588445    0.120549
H       -1.830919    4.687780    1.202054
H       -2.563240    5.057546   -0.369930
H       -0.796812    5.120086   -0.169249
C       -1.885570    2.897231   -2.138776
H       -0.999643    3.309126   -2.628620
H       -2.752414    3.521510   -2.380122
H       -2.052910    1.886910   -2.515130
P        1.633724    2.519925   -0.768416
C        1.620033    4.344207   -1.100560
H        0.757961    4.605604   -1.719676
H        2.529847    4.645312   -1.630558
H        1.555673    4.901297   -0.163481
C        1.884766    1.920662   -2.488257
H        2.188288    0.875809   -2.434652
H        2.653564    2.493373   -3.018004
H        0.936954    1.978497   -3.028439
C        3.339076    2.356444   -0.094687
H        3.381155    2.803915    0.902123
H        4.082625    2.838844   -0.737917
H        3.570145    1.293992   -0.005754
H       -0.191615    0.646189   -0.900157
C        1.187430   -5.060066    2.453383
C        0.071373   -5.877524    2.599177
C       -1.160664   -5.244992    2.785329
H        0.168138   -6.958687    2.601789
C       -0.047076   -3.104884    2.535596
C       -1.216928   -3.861414    2.768747
H       -2.063685   -5.828478    2.949897
H       -2.155664   -3.346455    2.938727
N        1.148393   -3.726575    2.426221
C       -3.704794   -1.507670    1.461151
H       -3.349836   -2.538001    1.537625
H       -2.958349   -0.882063    1.962140
H       -4.650018   -1.422805    2.003346
C       -1.720536   -0.795281   -3.111831
H       -1.364763   -1.825686   -3.217673
H       -1.974534   -0.413354   -4.104338
H       -0.884927   -0.210579   -2.711181
C       -6.509136    0.512685   -2.203675
H       -6.656771    0.380200   -3.279832
H       -7.367651    0.074232   -1.685862
H       -6.523378    1.591165   -2.002579
C        3.369130   -1.372108    1.628193
H        2.803501   -0.498548    1.969413
H        2.763830   -2.252647    1.872277
H        4.304757   -1.406481    2.194302
C        1.846866   -1.695812   -3.184958
H        2.167180   -1.402431   -4.188210
H        1.583569   -2.759525   -3.211077
H        0.929380   -1.159923   -2.937296
C        6.559046   -0.265333   -2.103671
H        7.343821   -0.579849   -1.408748
H        6.808616   -0.652829   -3.096244
H        6.596497    0.829704   -2.162241
C       -0.081314   -1.642320    2.373886
H       -0.953448   -1.204677    2.872477
H        0.818050   -1.204697    2.815063
H        2.178369   -5.503677    2.350893
