97
Complex 1

SCF (B3PW91) =  	-2513.60454789
E(SCF)+ZPE(0 K)=  	-2512.772213
H(298 K)=  		-2512.719145
G(298 K)=  		-2512.854345
G(353 K)=		-2512.880803
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
 
17
2-ethylpyridine

SCF (B3PW91) =  	-326.820466591
E(SCF)+ZPE(0 K)=  	-326.674888
H(298 K)=  		-326.666831
G(298 K)=  		-326.706747
G(353 K)=		-326.714322
Lowest Frequency = 	 43.6643cm-1

H        1.026136    3.558927   -1.363733
C        0.386030    2.464669   -3.057915
C        0.768785    2.418507   -4.402470
C        0.734840    1.200557   -5.078102
C        0.320278    0.062804   -4.394627
C       -0.042593    0.206171   -3.055611
N       -0.015232    1.364972   -2.395991
H        1.028531    1.145054   -6.122790
H        1.088944    3.317950   -4.916746
H        0.276939   -0.908049   -4.877785
H       -0.373336   -0.660006   -2.483523
C        0.389141    3.735676   -2.239694
H       -0.622800    3.866647   -1.835956
C        0.832142    5.003677   -2.959919
H        0.183736    5.230922   -3.812919
H        0.795367    5.859711   -2.280217
H        1.859505    4.919951   -3.330327
 
114
Int-1 (Complex 9)

SCF (B3PW91) =  	-2840.47046065
E(SCF)+ZPE(0 K)=  	-2839.489989
H(298 K)=  		-2839.430624
G(298 K)=  		-2839.576771
G(353 K)=		-2839.605479
Lowest Frequency = 	 18.5403cm-1

Fe       -1.217840    0.973885   -0.569631
Al        0.499922   -0.443874    0.099833
H       -0.758735   -0.308222   -1.320558
H       -1.241471    0.119204    0.731241
N        1.943303    0.030758    1.168848
C        3.038481   -0.951307    1.261084
C        2.524448   -2.356039    1.530126
H        3.229483   -3.005015    2.042959
C        1.323669   -2.916838    1.229516
N        0.281005   -2.268909    0.581807
C        4.004887   -0.603418    2.412621
H        4.425966    0.399533    2.294883
H        4.831483   -1.318862    2.453850
H        3.486838   -0.641379    3.373028
C        1.091887   -4.354930    1.637967
H        0.189035   -4.453548    2.251392
H        1.940587   -4.738324    2.208381
H        0.943708   -5.002256    0.766385
C        1.969198    1.160955    2.009102
C        1.375241    1.107038    3.292637
C        1.412510    2.225499    4.127244
H        0.950428    2.164565    5.111935
C        2.026048    3.418889    3.735757
C        2.610542    3.463625    2.470794
H        3.088225    4.384834    2.138846
C        2.585278    2.364903    1.603484
C        0.685801   -0.152740    3.738072
H        1.255954   -1.045801    3.466723
H       -0.277938   -0.254427    3.229871
H        0.498844   -0.147463    4.816383
C        2.015503    4.626458    4.636160
H        1.071777    5.179388    4.544965
H        2.824657    5.320640    4.388812
H        2.122394    4.344040    5.688746
C        3.215370    2.476654    0.244066
H        3.209681    3.511615   -0.112892
H        2.682530    1.848250   -0.471296
H        4.260607    2.142309    0.256370
C       -0.855929   -3.035127    0.222822
C       -0.863835   -3.829697   -0.941311
C       -2.011714   -4.561286   -1.269908
H       -2.004467   -5.167497   -2.175011
C       -3.159087   -4.531586   -0.479588
C       -3.124559   -3.765483    0.689858
H       -3.998176   -3.749365    1.339976
C       -1.996063   -3.032347    1.057547
C        0.348499   -3.933505   -1.829105
H        0.613904   -4.982864   -2.000032
H        1.207978   -3.423874   -1.392171
H        0.158024   -3.488767   -2.812963
C       -4.407276   -5.271263   -0.882142
H       -5.102479   -4.607417   -1.411789
H       -4.939449   -5.666725   -0.010808
H       -4.182531   -6.108093   -1.550495
C       -1.968387   -2.267862    2.350194
H       -1.896215   -1.192202    2.156785
H       -1.088611   -2.533107    2.944056
H       -2.866417   -2.457720    2.946030
C        3.916243   -0.909035   -0.050472
H        4.597757   -0.054460    0.056973
P       -0.890703    2.108867   -2.411217
C        0.843238    2.682156   -2.658671
H        1.111467    3.324784   -1.816808
H        0.970749    3.227567   -3.599929
H        1.511029    1.818848   -2.642362
C       -1.774804    3.703899   -2.742051
H       -2.853764    3.533885   -2.758451
H       -1.467626    4.134452   -3.701077
H       -1.552808    4.422948   -1.950237
C       -1.214217    1.297669   -4.044557
H       -0.663538    0.359125   -4.108308
H       -0.917426    1.943496   -4.877590
H       -2.278705    1.069461   -4.138268
P       -1.769045    2.625423    0.761366
C       -0.559760    4.003557    0.913653
H       -0.397701    4.470100   -0.061486
H        0.387578    3.578386    1.250384
H       -0.893823    4.764526    1.626814
C       -3.335405    3.591477    0.537689
H       -3.398402    4.400868    1.272686
H       -4.197121    2.932737    0.674998
H       -3.383773    4.018841   -0.465572
C       -1.965789    2.170046    2.531925
H       -2.332870    3.010130    3.131118
H       -0.989297    1.863037    2.907578
H       -2.653877    1.325187    2.612358
P       -3.234653    0.235959   -1.012290
C       -4.447663    1.269623   -1.962474
H       -4.634663    2.214229   -1.449219
H       -5.397118    0.737437   -2.084557
H       -4.049248    1.494271   -2.954824
C       -4.314237   -0.250079    0.400569
H       -3.827335   -1.061723    0.940263
H       -5.299580   -0.585486    0.060200
H       -4.436633    0.596802    1.080736
C       -3.292970   -1.287497   -2.036848
H       -2.816954   -1.076470   -2.998356
H       -4.317024   -1.638210   -2.202998
H       -2.714781   -2.062268   -1.534308
H        0.231633    1.408050   -0.260776
N        1.876053   -0.824586   -1.512770
C        3.208894   -0.692293   -1.371209
C        1.348164   -0.859084   -2.749719
C        4.001910   -0.421973   -2.499831
C        2.086735   -0.682878   -3.905717
H        0.272747   -0.997766   -2.774501
C        3.447967   -0.411378   -3.769740
H        5.063361   -0.242162   -2.363613
H        1.602324   -0.720109   -4.875234
H        4.066624   -0.209134   -4.639398
C        4.782351   -2.177444   -0.212187
H        4.144814   -3.042911   -0.411972
H        5.506692   -2.079776   -1.026234
H        5.342186   -2.381332    0.704097
 
114
TS-1 

SCF (B3PW91) =  	-2840.46794025
E(SCF)+ZPE(0 K)=  	-2839.487172
H(298 K)=  		-2839.428836
G(298 K)=  		-2839.571900
Lowest Frequency = 	-33.3027cm-1

Fe       -1.204718    1.027337   -0.632113
Al        0.523899   -0.378723    0.037145
H       -0.766077   -0.265135   -1.371280
H       -1.204236    0.188069    0.683035
N        1.897055    0.027183    1.211027
C        3.035208   -0.913905    1.246767
C        2.586897   -2.364312    1.285189
H        3.328021   -3.047529    1.691670
C        1.392578   -2.924047    0.952806
N        0.315942   -2.243925    0.398972
C        3.887951   -0.678736    2.511482
H        4.374145    0.302859    2.499070
H        4.655329   -1.447496    2.622120
H        3.258140   -0.732277    3.399256
C        1.211634   -4.402028    1.225132
H        0.344954   -4.575257    1.873635
H        2.095256   -4.816472    1.714912
H        1.027954   -4.971303    0.307749
C        1.879600    1.115345    2.105819
C        1.340512    0.969963    3.409170
C        1.347914    2.047539    4.298917
H        0.931052    1.906354    5.295731
C        1.859612    3.295789    3.945481
C        2.374578    3.439079    2.657085
H        2.768921    4.407317    2.349346
C        2.388481    2.384881    1.737967
C        0.739251   -0.336168    3.855692
H        0.929458   -1.123814    3.124573
H       -0.346321   -0.238787    3.975371
H        1.142410   -0.646165    4.826662
C        1.815370    4.458819    4.901628
H        0.882005    5.025780    4.791735
H        2.640405    5.156468    4.725464
H        1.870793    4.125528    5.942808
C        2.941007    2.638654    0.361247
H        2.716849    3.659181    0.032241
H        2.515202    1.938630   -0.359460
H        4.032881    2.529478    0.338971
C       -0.855496   -2.988263    0.110671
C       -0.965086   -3.765108   -1.060545
C       -2.136073   -4.494481   -1.299393
H       -2.204512   -5.090116   -2.208891
C       -3.216274   -4.469560   -0.419391
C       -3.085935   -3.711570    0.748081
H       -3.905200   -3.695842    1.465449
C       -1.926587   -2.989156    1.032475
C        0.154535   -3.840532   -2.063945
H        0.340297   -4.877647   -2.363930
H        1.080120   -3.421659   -1.667001
H       -0.099362   -3.284751   -2.973976
C       -4.494435   -5.203394   -0.727265
H       -5.221622   -4.538131   -1.210141
H       -4.965403   -5.590701    0.182058
H       -4.322898   -6.045200   -1.405147
C       -1.785747   -2.251226    2.332800
H       -1.605929   -1.185690    2.159379
H       -0.922885   -2.620321    2.896059
H       -2.679725   -2.363089    2.954127
C        3.957015   -0.663923   -0.011875
H        4.188615    0.408880    0.008919
P       -0.926327    2.112439   -2.508217
C        0.803432    2.668158   -2.816606
H        1.094562    3.343879   -2.008910
H        0.915101    3.172090   -3.782597
H        1.464027    1.799327   -2.773626
C       -1.825290    3.693166   -2.863169
H       -2.902873    3.514238   -2.851396
H       -1.541932    4.101441   -3.839072
H       -1.594562    4.433641   -2.094036
C       -1.284920    1.247323   -4.106179
H       -0.720951    0.314645   -4.160247
H       -1.022896    1.872094   -4.966478
H       -2.347988    1.000413   -4.161044
P       -1.717984    2.710876    0.674651
C       -0.542200    4.127050    0.719554
H       -0.404378    4.537704   -0.283503
H        0.416581    3.747010    1.073855
H       -0.886124    4.920393    1.391534
C       -3.311807    3.643133    0.511878
H       -3.358919    4.456379    1.243755
H       -4.157128    2.972467    0.686209
H       -3.404602    4.064081   -0.491739
C       -1.797791    2.289845    2.460569
H       -2.073271    3.152369    3.076743
H       -0.813343    1.928029    2.761399
H       -2.521280    1.483084    2.602337
P       -3.235056    0.288031   -0.999861
C       -4.484900    1.311649   -1.912280
H       -4.640476    2.271487   -1.418173
H       -5.442931    0.784639   -1.975783
H       -4.131057    1.504259   -2.928401
C       -4.242667   -0.186973    0.468146
H       -3.709389   -0.972811    1.003160
H       -5.233629   -0.553538    0.180279
H       -4.354932    0.672270    1.134282
C       -3.346072   -1.242690   -2.006867
H       -2.895815   -1.051947   -2.984586
H       -4.380204   -1.578289   -2.137700
H       -2.766376   -2.021128   -1.513658
H        0.252757    1.462276   -0.350802
N        1.942307   -0.743566   -1.513645
C        3.278271   -0.904171   -1.357181
C        1.390168   -0.910211   -2.726554
C        4.050302   -1.236453   -2.483779
C        2.103844   -1.215653   -3.870940
H        0.312534   -0.786560   -2.742768
C        3.476839   -1.385139   -3.738334
H        5.116290   -1.379964   -2.380466
H        1.593287   -1.325691   -4.821349
H        4.096442   -1.635193   -4.594970
C        5.295776   -1.414856    0.062577
H        5.147068   -2.495566   -0.031117
H        6.000449   -1.092654   -0.708555
H        5.791183   -1.219423    1.012838
 
114
Int-2

SCF (B3PW91) =  	-2840.46814186
E(SCF)+ZPE(0 K)=  	-2839.487136
H(298 K)=  		-2839.428073
G(298 K)=  		-2839.573419
Lowest Frequency = 	 25.5373cm-1

Fe       -1.205452    1.054417   -0.639892
Al        0.535155   -0.340646    0.015107
H       -0.750173   -0.221568   -1.398568
H       -1.198385    0.197377    0.662517
N        1.900480    0.051175    1.205300
C        3.050186   -0.876809    1.225240
C        2.613975   -2.330782    1.273724
H        3.355574   -3.008695    1.688340
C        1.422574   -2.893015    0.934238
N        0.348943   -2.215887    0.369510
C        3.926938   -0.630663    2.468015
H        4.383756    0.364816    2.455294
H        4.719304   -1.378696    2.543463
H        3.322512   -0.713339    3.371641
C        1.242077   -4.370290    1.210894
H        0.371485   -4.543065    1.854181
H        2.123175   -4.780694    1.708568
H        1.066535   -4.943804    0.294670
C        1.873183    1.125137    2.117715
C        1.348134    0.951003    3.423073
C        1.340734    2.015982    4.328223
H        0.933414    1.852202    5.325520
C        1.826177    3.278459    3.989947
C        2.332943    3.448753    2.701425
H        2.710506    4.427550    2.406361
C        2.360887    2.408244    1.767477
C        0.779983   -0.373322    3.858073
H        0.966249   -1.142629    3.106896
H       -0.303429   -0.296543    4.007917
H        1.213757   -0.695190    4.811924
C        1.765269    4.427322    4.962109
H        0.824071    4.982610    4.859545
H        2.580397    5.138971    4.795986
H        1.825110    4.080483    5.998595
C        2.912280    2.688200    0.395658
H        2.716504    3.723972    0.097946
H        2.463270    2.022414   -0.343560
H        4.000277    2.546978    0.364464
C       -0.822251   -2.964168    0.085448
C       -0.930711   -3.750433   -1.079520
C       -2.103129   -4.478023   -1.317064
H       -2.170228   -5.079142   -2.223057
C       -3.184954   -4.446276   -0.439636
C       -3.053493   -3.684725    0.725210
H       -3.872695   -3.665739    1.442571
C       -1.893792   -2.961920    1.007275
C        0.193308   -3.844151   -2.075638
H        0.390512   -4.888194   -2.343066
H        1.113520   -3.405778   -1.687507
H       -0.061729   -3.318594   -3.002464
C       -4.464654   -5.177710   -0.746457
H       -5.188205   -4.512745   -1.235201
H       -4.939374   -5.557974    0.163882
H       -4.294263   -6.024059   -1.418960
C       -1.753584   -2.224628    2.307925
H       -1.569668   -1.159465    2.136750
H       -0.894176   -2.598286    2.873231
H       -2.649505   -2.334066    2.926913
C        3.933877   -0.624808   -0.063478
H        4.041751    0.464457   -0.127643
P       -0.939981    2.164070   -2.503291
C        0.789463    2.720122   -2.811305
H        1.081695    3.393225   -2.001681
H        0.902245    3.226618   -3.775809
H        1.447796    1.849168   -2.769068
C       -1.843258    3.747631   -2.832612
H       -2.920120    3.563666   -2.822389
H       -1.562797    4.172196   -3.802362
H       -1.615033    4.476751   -2.052136
C       -1.305253    1.321780   -4.112358
H       -0.732553    0.395894   -4.189441
H       -1.057070    1.964101   -4.963775
H       -2.366053    1.064758   -4.162600
P       -1.733036    2.713769    0.691152
C       -0.571789    4.141228    0.752764
H       -0.438435    4.565416   -0.245193
H        0.390892    3.766807    1.102041
H       -0.923316    4.922702    1.434637
C       -3.336008    3.632928    0.545129
H       -3.390827    4.433092    1.290760
H       -4.175459    2.951955    0.707055
H       -3.431927    4.070267   -0.451252
C       -1.801850    2.263955    2.470527
H       -2.076796    3.115258    3.102327
H       -0.814952    1.899457    2.760501
H       -2.522037    1.452584    2.602776
P       -3.228713    0.300432   -1.014247
C       -4.487031    1.322313   -1.916762
H       -4.651439    2.274405   -1.410488
H       -5.440269    0.787536   -1.987233
H       -4.134769    1.531434   -2.930066
C       -4.233160   -0.192309    0.449956
H       -3.691924   -0.973612    0.983219
H       -5.219276   -0.569131    0.158762
H       -4.356682    0.663140    1.118933
C       -3.324939   -1.223573   -2.032910
H       -2.879898   -1.019459   -3.010366
H       -4.355307   -1.570703   -2.163374
H       -2.734103   -1.998725   -1.547443
H        0.247140    1.501117   -0.350631
N        1.939653   -0.719331   -1.556334
C        3.245607   -1.028430   -1.359073
C        1.385979   -0.920396   -2.761678
C        3.959629   -1.635729   -2.403729
C        2.064405   -1.440668   -3.850159
H        0.332360   -0.666869   -2.813507
C        3.380686   -1.837832   -3.649831
H        4.983343   -1.944920   -2.246824
H        1.559643   -1.561964   -4.802274
H        3.954702   -2.297508   -4.449474
C        5.348260   -1.206613    0.028696
H        5.328761   -2.299154    0.111513
H        5.960389   -0.933793   -0.836298
H        5.866957   -0.808954    0.900894
 
114
TS-2

SCF (B3PW91) =  	-2840.44360663
E(SCF)+ZPE(0 K)=  	-2839.465737
H(298 K)=  		-2839.406251
G(298 K)=  		-2839.552525
Lowest Frequency = 	-377.9128cm-1

Fe       -1.147074    1.009704   -0.665669
Al        0.609486   -0.392820   -0.100312
H       -0.685470   -0.239591   -1.476171
H       -1.137231    0.111966    0.605514
N        1.851655   -0.108724    1.317708
C        2.871599   -1.030257    1.454367
C        2.578290   -2.433824    1.256202
H        3.371584   -3.113986    1.547064
C        1.415741   -2.998563    0.791907
N        0.378759   -2.289077    0.243541
C        3.921863   -0.772277    2.516669
H        4.317554    0.244516    2.463825
H        4.744581   -1.481769    2.414145
H        3.488635   -0.910665    3.513486
C        1.267882   -4.496002    0.933019
H        0.411270   -4.739918    1.571397
H        2.163444   -4.932576    1.379018
H        1.084168   -4.982508   -0.030196
C        1.871278    1.030930    2.166918
C        1.425950    0.882602    3.503005
C        1.461077    1.973084    4.373224
H        1.112050    1.836636    5.395842
C        1.914319    3.228403    3.967442
C        2.338748    3.362026    2.647228
H        2.692042    4.332523    2.300787
C        2.322101    2.297523    1.737628
C        0.874635   -0.424780    4.009543
H        1.066418   -1.244115    3.316795
H       -0.211289   -0.351349    4.141558
H        1.302490   -0.678226    4.985446
C        1.903003    4.404037    4.908125
H        0.925391    4.902339    4.902520
H        2.651083    5.151531    4.626906
H        2.102787    4.095195    5.939026
C        2.804282    2.569695    0.337148
H        2.486484    3.565423    0.011206
H        2.417175    1.847260   -0.381748
H        3.899575    2.552627    0.284008
C       -0.838056   -2.996068    0.027807
C       -1.044224   -3.744551   -1.146491
C       -2.228939   -4.474999   -1.294835
H       -2.374426   -5.054079   -2.205459
C       -3.231176   -4.465264   -0.326163
C       -3.007114   -3.720588    0.834808
H       -3.765050   -3.713009    1.616586
C       -1.826767   -3.002403    1.033795
C       -0.031359   -3.756447   -2.255502
H        0.006945   -4.734201   -2.746275
H        0.968226   -3.496538   -1.905133
H       -0.296905   -3.017632   -3.019735
C       -4.526939   -5.202950   -0.535340
H       -5.286628   -4.542882   -0.972813
H       -4.931872   -5.581201    0.408718
H       -4.402173   -6.051125   -1.215373
C       -1.579778   -2.279982    2.326715
H       -1.362900   -1.222525    2.146633
H       -0.706244   -2.693949    2.840893
H       -2.441257   -2.355403    2.996944
C        4.135002   -0.530126   -0.257260
P       -0.902148    2.155632   -2.515203
C        0.818909    2.729058   -2.827180
H        1.097852    3.421377   -2.029180
H        0.925170    3.222851   -3.798784
H        1.490046    1.869067   -2.767610
C       -1.826093    3.731815   -2.817697
H       -2.900610    3.535901   -2.800968
H       -1.557950    4.169622   -3.784960
H       -1.599803    4.455219   -2.031345
C       -1.278077    1.317892   -4.122288
H       -0.714605    0.386091   -4.198467
H       -1.025444    1.958101   -4.973838
H       -2.341604    1.071622   -4.169999
P       -1.688756    2.639433    0.699428
C       -0.566800    4.098572    0.768009
H       -0.428564    4.519633   -0.230278
H        0.399177    3.756336    1.137565
H       -0.951612    4.873960    1.438562
C       -3.310120    3.531147    0.588474
H       -3.374023    4.306522    1.359030
H       -4.140009    2.834707    0.730162
H       -3.413433    3.999913   -0.393059
C       -1.721477    2.163296    2.473776
H       -1.999326    3.000689    3.122553
H       -0.725349    1.808698    2.743332
H       -2.426872    1.338916    2.605178
P       -3.176470    0.266747   -1.038945
C       -4.445134    1.303562   -1.909585
H       -4.593179    2.257112   -1.402050
H       -5.403021    0.774973   -1.959356
H       -4.113479    1.507945   -2.930779
C       -4.154076   -0.249854    0.434974
H       -3.596308   -1.034011    0.947596
H       -5.141813   -0.630956    0.155249
H       -4.273286    0.594797    1.117967
C       -3.299290   -1.239050   -2.078996
H       -2.827160   -1.041091   -3.044602
H       -4.337964   -1.549907   -2.232580
H       -2.747009   -2.039378   -1.590038
H        0.306639    1.451548   -0.350243
N        2.096042   -0.611315   -1.601180
C        3.405760   -1.018400   -1.367738
C        1.541973   -0.897886   -2.796152
C        3.968337   -1.970495   -2.269663
C        2.139446   -1.645461   -3.789284
H        0.527309   -0.532152   -2.913476
C        3.364395   -2.256153   -3.472471
H        4.926350   -2.415340   -2.028936
H        1.632491   -1.813584   -4.732440
H        3.839584   -2.938986   -4.172500
C        5.567726   -0.961321   -0.080199
H        6.190911   -0.782510   -0.970376
H        6.034464   -0.417497    0.745313
H        5.647643   -2.032549    0.154216
H        3.929584    0.493211    0.009437
 
114
Int-3

SCF (B3PW91) =  	-2840.45886807
E(SCF)+ZPE(0 K)=  	-2839.481136
H(298 K)=  		-2839.420085
G(298 K)=  		-2839.570326
Lowest Frequency = 	 18.3207cm-1

Fe       -1.150528    0.942477   -0.489758
Al        0.699916   -0.436768   -0.049942
H       -0.688016   -0.289739   -1.313718
H       -1.108867    0.006894    0.744425
N        1.848721   -0.094566    1.516558
C        2.615723   -1.046217    2.077003
C        2.430459   -2.410502    1.866721
H        3.152480   -3.075098    2.323616
C        1.357373   -3.014665    1.195428
N        0.462544   -2.333784    0.476277
C        3.769313   -0.639179    2.964525
H        4.346146    0.159340    2.487542
H        4.428975   -1.488646    3.148049
H        3.434019   -0.249336    3.929390
C        1.210836   -4.509045    1.346604
H        0.274788   -4.757821    1.856939
H        2.040463   -4.926592    1.918610
H        1.172408   -4.997152    0.368254
C        1.917100    1.194420    2.129865
C        1.325853    1.355446    3.399751
C        1.420697    2.591036    4.042445
H        0.954432    2.712420    5.018440
C        2.094361    3.669483    3.465819
C        2.670238    3.483354    2.208063
H        3.194662    4.312870    1.737267
C        2.589242    2.268475    1.518977
C        0.624106    0.200834    4.067852
H        1.334442   -0.512621    4.501627
H        0.023731   -0.361305    3.348713
H       -0.023373    0.548834    4.877422
C        2.144743    5.009343    4.149930
H        1.292319    5.631163    3.848896
H        3.055098    5.558768    3.891476
H        2.105897    4.907650    5.238732
C        3.258503    2.129382    0.180555
H        3.399475    3.108803   -0.284874
H        2.687556    1.501625   -0.507213
H        4.245578    1.664041    0.277222
C       -0.699854   -3.059341    0.060166
C       -0.723299   -3.747796   -1.163544
C       -1.863794   -4.493797   -1.485320
H       -1.882377   -5.031229   -2.431619
C       -2.972782   -4.558285   -0.642463
C       -2.916129   -3.867987    0.571721
H       -3.763729   -3.916079    1.252908
C       -1.793871   -3.126934    0.943553
C        0.432253   -3.695000   -2.119190
H        0.509470   -4.622975   -2.693263
H        1.383434   -3.511120   -1.617172
H        0.311798   -2.872888   -2.833578
C       -4.211226   -5.314491   -1.043208
H       -4.923107   -4.651905   -1.551186
H       -4.724458   -5.737052   -0.173758
H       -3.978637   -6.131981   -1.732149
C       -1.731988   -2.431595    2.275435
H       -1.595821   -1.354116    2.129047
H       -0.882954   -2.780013    2.874026
H       -2.646187   -2.596648    2.852413
C        4.163086   -1.148217   -0.608825
P       -0.919805    2.253321   -2.255316
C        0.779947    2.934229   -2.460125
H        1.025463    3.493653   -1.553645
H        0.858975    3.587663   -3.335212
H        1.493174    2.112809   -2.548549
C       -1.880802    3.827488   -2.436542
H       -2.951518    3.612518   -2.451544
H       -1.609569    4.338483   -3.366202
H       -1.672682    4.497407   -1.599361
C       -1.259867    1.587231   -3.954062
H       -0.779353    0.619933   -4.105886
H       -0.911757    2.283438   -4.723820
H       -2.336880    1.445635   -4.074484
P       -1.822397    2.474504    0.934964
C       -0.690230    3.893131    1.226615
H       -0.570142    4.467891    0.304734
H        0.284592    3.492737    1.502305
H       -1.054581    4.555224    2.019080
C       -3.423755    3.391360    0.739897
H       -3.519697    4.149899    1.523891
H       -4.262362    2.696376    0.832986
H       -3.484799    3.880810   -0.232647
C       -2.080774    1.888621    2.658332
H       -2.514786    2.666612    3.295266
H       -1.112228    1.598468    3.056974
H       -2.728696    1.009397    2.646132
P       -3.143892    0.167652   -0.982063
C       -4.408214    1.209805   -1.853661
H       -4.637532    2.111023   -1.284474
H       -5.331800    0.640097   -2.001283
H       -4.032004    1.510500   -2.833827
C       -4.202396   -0.454692    0.393452
H       -3.651557   -1.220634    0.937253
H       -5.138851   -0.880789    0.018610
H       -4.432549    0.364063    1.080266
C       -3.147914   -1.269100   -2.122713
H       -2.662787   -0.969567   -3.055401
H       -4.160632   -1.629621   -2.331583
H       -2.557203   -2.067249   -1.677209
H        0.313320    1.391666   -0.160402
N        1.968696   -0.696505   -1.591866
C        3.256159   -1.320556   -1.602404
C        1.392271   -0.506438   -2.809519
C        3.561186   -2.139149   -2.774947
C        1.824584   -1.020863   -4.002597
H        0.462688    0.041757   -2.763279
C        2.904952   -1.955211   -3.948887
H        4.365007   -2.864327   -2.698473
H        1.282006   -0.812620   -4.918009
H        3.173759   -2.535832   -4.828989
C        5.494071   -1.838176   -0.541147
H        6.049581   -1.786328   -1.487713
H        6.125996   -1.376373    0.225121
H        5.417589   -2.906448   -0.280966
H        3.902396   -0.499959    0.210467
 
114
TS-3

SCF (B3PW91) =  	-2840.42510507
E(SCF)+ZPE(0 K)=  	-2839.450956
H(298 K)=  		-2839.391584
G(298 K)=  		-2839.537189
Lowest Frequency = 	-1500.7859cm-1

Fe       -0.999206    1.001731   -0.685868
Al        0.647578   -0.467962   -0.018495
H       -0.606234   -0.309171   -1.404315
H       -1.107304    0.174615    0.624647
N        1.861117   -0.177823    1.423802
C        2.831175   -1.144708    1.572897
C        2.545536   -2.511714    1.339715
H        3.348195   -3.203862    1.570740
C        1.310805   -3.071409    1.026582
N        0.297625   -2.357019    0.481974
C        4.180397   -0.728044    1.758871
H        4.340680    0.243047    2.226115
H        4.266758   -0.421322    0.408577
H        4.915480   -1.485312    2.027586
C        1.103360   -4.528454    1.364824
H        0.238978   -4.632731    2.030233
H        1.979703   -4.930632    1.875476
H        0.899076   -5.147311    0.487682
C        1.795788    0.840106    2.422517
C        1.366498    0.464089    3.719719
C        1.173696    1.437840    4.701594
H        0.820972    1.125444    5.683129
C        1.415219    2.789730    4.460882
C        1.912187    3.134945    3.205943
H        2.156574    4.176504    3.003027
C        2.120811    2.193816    2.191048
C        1.163916   -0.981130    4.077245
H        2.120789   -1.445682    4.344271
H        0.773160   -1.547402    3.234047
H        0.486831   -1.087377    4.929946
C        1.132662    3.835576    5.505727
H        0.096628    4.190393    5.434418
H        1.783574    4.707699    5.388629
H        1.271449    3.441888    6.517519
C        2.757201    2.660860    0.913524
H        2.828018    3.752234    0.885304
H        2.190325    2.334140    0.039186
H        3.773754    2.265703    0.826253
C       -0.965861   -3.008912    0.315942
C       -1.192962   -3.929043   -0.728831
C       -2.454120   -4.523958   -0.859141
H       -2.611453   -5.225357   -1.676993
C       -3.505105   -4.240863    0.007144
C       -3.249146   -3.361416    1.060847
H       -4.040861   -3.147748    1.776848
C       -2.004923   -2.755431    1.241079
C       -0.134562   -4.339658   -1.717684
H       -0.034902   -5.430975   -1.734294
H        0.840644   -3.909047   -1.497569
H       -0.409934   -4.032212   -2.732246
C       -4.873068   -4.834880   -0.193732
H       -4.827564   -5.769552   -0.760519
H       -5.518577   -4.144625   -0.751152
H       -5.366854   -5.039448    0.761534
C       -1.775190   -1.912084    2.462916
H       -1.277829   -0.969310    2.223480
H       -1.141546   -2.446182    3.178495
H       -2.719896   -1.685209    2.965849
C        4.050374    0.123900   -0.918316
P       -0.510217    1.982358   -2.578140
C        1.255407    2.479918   -2.737373
H        1.477554    3.236293   -1.980120
H        1.485573    2.879189   -3.730821
H        1.878032    1.604424   -2.535031
C       -1.340263    3.545407   -3.122251
H       -2.415923    3.379359   -3.213369
H       -0.948472    3.891762   -4.084504
H       -1.180778    4.327942   -2.376333
C       -0.699252    0.979218   -4.115754
H       -0.081174    0.083084   -4.022533
H       -0.390400    1.539474   -5.004469
H       -1.740470    0.668767   -4.234188
P       -1.529135    2.739175    0.539498
C       -0.373048    4.174350    0.570202
H       -0.151281    4.506388   -0.446474
H        0.552965    3.851268    1.039515
H       -0.787296    5.010779    1.142512
C       -3.103429    3.677343    0.262878
H       -3.203229    4.490233    0.989739
H       -3.970448    3.020201    0.356492
H       -3.100149    4.102714   -0.744408
C       -1.665872    2.377521    2.336731
H       -1.900615    3.270924    2.924985
H       -0.715800    1.955790    2.671635
H       -2.442618    1.621891    2.480864
P       -3.034853    0.346531   -1.155743
C       -4.151556    1.355302   -2.238450
H       -4.271884    2.365149   -1.843510
H       -5.137254    0.885699   -2.324220
H       -3.716128    1.427701   -3.238753
C       -4.166557    0.030022    0.264201
H       -3.693025   -0.712938    0.905478
H       -5.141511   -0.343309   -0.066257
H       -4.308614    0.944725    0.844312
C       -3.155085   -1.252238   -2.050380
H       -2.610920   -1.167847   -2.994713
H       -4.193241   -1.538951   -2.247917
H       -2.671813   -2.020227   -1.448853
H        0.458202    1.373275   -0.304360
N        1.960973   -0.946356   -1.595066
C        3.333500   -0.783510   -1.743682
C        1.298533   -1.648607   -2.537781
C        3.990134   -1.517221   -2.780824
C        1.879236   -2.285867   -3.612420
H        0.222157   -1.694873   -2.394069
C        3.283613   -2.244613   -3.704036
H        5.069070   -1.445679   -2.853911
H        1.266353   -2.826719   -4.323860
H        3.802253   -2.767340   -4.503920
C        5.430778    0.591318   -1.329507
H        5.462577    1.031728   -2.337175
H        5.785453    1.353472   -0.627057
H        6.171663   -0.217944   -1.305251
H        3.401488    0.913399   -0.561176
 
114
Int-4

SCF (B3PW91) =  	-2840.46307137
E(SCF)+ZPE(0 K)=  	-2839.483707
H(298 K)=  		-2839.423573
G(298 K)=  		-2839.571601
Lowest Frequency = 	 22.7778cm-1

Fe       -1.170966    0.958435   -0.524615
Al        0.598136   -0.417682    0.183946
H       -0.633254   -0.277967   -1.316369
H       -1.218840    0.008002    0.695963
N        1.775773    0.023424    1.613112
C        2.526127   -0.917136    2.338339
C        2.121883   -2.313207    2.303761
H        2.721007   -2.967527    2.929052
C        1.168802   -2.916399    1.539157
N        0.401226   -2.272795    0.578402
C        3.628500   -0.576141    3.068455
H        3.980047    0.446520    3.135770
H        3.027075   -2.547933    0.001389
H        4.156689   -1.331855    3.639329
C        1.004053   -4.414293    1.669569
H        0.002230   -4.697727    2.008214
H        1.730046   -4.821417    2.376168
H        1.148866   -4.902387    0.698196
C        1.924771    1.357718    2.076978
C        1.426026    1.714480    3.353233
C        1.566841    3.028027    3.803894
H        1.163169    3.290882    4.780704
C        2.213086    4.008190    3.047723
C        2.741934    3.629223    1.812886
H        3.278993    4.365421    1.216408
C        2.617256    2.325937    1.320758
C        0.821369    0.678828    4.260504
H        1.619031    0.153934    4.798450
H        0.288228   -0.089916    3.692906
H        0.142715    1.130737    4.990340
C        2.301093    5.431683    3.530163
H        1.415237    6.005000    3.227373
H        3.175759    5.943746    3.116552
H        2.363164    5.484270    4.621880
C        3.269964    1.952146    0.021042
H        3.929056    2.749730   -0.334259
H        2.529681    1.756401   -0.757829
H        3.858599    1.038014    0.136315
C       -0.737197   -2.994334    0.126548
C       -0.730203   -3.649018   -1.118900
C       -1.836861   -4.419408   -1.491539
H       -1.820687   -4.930803   -2.452648
C       -2.960462   -4.543685   -0.673174
C       -2.950743   -3.881316    0.557108
H       -3.814919   -3.967047    1.214151
C       -1.860472   -3.114234    0.972449
C        0.447768   -3.524208   -2.042783
H        0.467224   -4.336911   -2.774725
H        1.388412   -3.519914   -1.486538
H        0.407506   -2.577307   -2.592375
C       -4.164659   -5.329597   -1.120020
H       -3.889113   -6.126153   -1.818058
H       -4.886663   -4.681941   -1.633536
H       -4.684935   -5.786407   -0.272245
C       -1.859630   -2.436017    2.315996
H       -1.648112   -1.367168    2.203363
H       -1.077086   -2.834514    2.971300
H       -2.822292   -2.555374    2.821941
C        3.809260   -1.874045   -0.359693
P       -0.967126    2.344415   -2.232341
C        0.663179    3.198677   -2.379399
H        0.886778    3.668776   -1.418282
H        0.655769    3.954395   -3.171879
H        1.451985    2.473776   -2.586207
C       -2.047073    3.842646   -2.389990
H       -3.100462    3.559910   -2.397862
H       -1.818100    4.384061   -3.313729
H       -1.874252    4.513412   -1.545672
C       -1.195504    1.703677   -3.959976
H       -0.627991    0.784932   -4.118747
H       -0.896200    2.447379   -4.705771
H       -2.251117    1.463056   -4.110642
P       -1.856855    2.451406    0.938088
C       -0.763647    3.899522    1.222368
H       -0.741915    4.528418    0.328466
H        0.244999    3.531163    1.405377
H       -1.095160    4.501067    2.074685
C       -3.493532    3.316396    0.824025
H       -3.608516    4.008294    1.665101
H       -4.306938    2.587684    0.866189
H       -3.580082    3.879208   -0.106639
C       -2.027819    1.778732    2.635426
H       -2.320263    2.545940    3.359757
H       -1.068119    1.353691    2.916743
H       -2.767182    0.974209    2.622549
P       -3.150281    0.170922   -1.060851
C       -4.426738    1.208121   -1.920514
H       -4.661576    2.101661   -1.340210
H       -5.345638    0.630187   -2.064829
H       -4.062470    1.519132   -2.902456
C       -4.202909   -0.485071    0.300811
H       -3.643091   -1.256966    0.825643
H       -5.135370   -0.911859   -0.082929
H       -4.439493    0.316085    1.005428
C       -3.129673   -1.250863   -2.219157
H       -2.631837   -0.939049   -3.141399
H       -4.137775   -1.612547   -2.447515
H       -2.544349   -2.052176   -1.770774
H        0.286433    1.400494   -0.163700
N        2.067220   -0.656940   -1.566132
C        3.301121   -1.218705   -1.602562
C        1.591436   -0.111606   -2.693959
C        4.059062   -1.193378   -2.779241
C        2.285255   -0.051129   -3.893251
H        0.585860    0.275940   -2.594324
C        3.560228   -0.602258   -3.932935
H        5.043643   -1.644454   -2.784582
H        1.829702    0.416190   -4.759661
H        4.153371   -0.581918   -4.842825
C        5.128185   -2.626261   -0.468534
H        5.963146   -1.964180   -0.723068
H        5.358076   -3.082362    0.498043
H        5.086924   -3.427904   -1.214517
H        3.887568   -1.119173    0.431016

97
Complex 10

SCF (B3PW91) =  	-2513.61825202
E(SCF)+ZPE(0 K)=  	-2512.788356
H(298 K)=  		-2512.735841
G(298 K)=  		-2512.870121
G(353 K)=		-2512.896403 
Lowest Frequency = 	 11.4042cm-1

Fe        0.002713    1.251352   -0.195240
Al        0.016820   -0.998172    0.032191
H        1.045311    0.432483    0.640862
H        0.083273    0.172265   -1.384256
N        1.413376   -2.213073    0.062947
C        1.304926   -3.599716    0.261495
C       -0.023430   -4.155566    0.478873
H       -0.033880   -5.224857    0.663820
C       -1.231382   -3.531877    0.502348
N       -1.413877   -2.164334    0.299055
C        2.381748   -4.436199    0.274220
H        2.235797   -5.497817    0.438821
H        3.394827   -4.082976    0.127837
C       -2.462929   -4.356635    0.789901
H       -2.999868   -3.974566    1.665760
H       -2.192805   -5.397400    0.978220
H       -3.176330   -4.331506   -0.041103
C        2.741846   -1.732499   -0.101047
C        3.317694   -1.693943   -1.382402
C        4.629858   -1.232956   -1.524290
C        5.388865   -0.826274   -0.424611
C        4.808102   -0.908935    0.844143
C        3.497120   -1.357107    1.024697
C       -2.750458   -1.681025    0.276532
C       -3.320561   -1.133781    1.439530
C       -4.637184   -0.668264    1.396820
C       -5.411836   -0.760630    0.237572
C       -4.830817   -1.324418   -0.901203
C       -3.504843   -1.763726   -0.907839
P       -1.515923    2.261953   -1.417084
C       -1.324457    2.077978   -3.241851
C       -1.800563    4.087508   -1.303981
C       -3.236369    1.672289   -1.197368
P        1.779647    2.230198   -1.059320
C        3.278463    2.214974    0.003359
C        1.760514    4.006216   -1.581200
P       -0.243794    2.435149    1.622963
C        0.321858    4.189244    1.765264
C        0.587335    1.716067    3.099299
C       -1.971733    2.613868    2.244570
C        2.439131    1.485955   -2.604048
H        5.070771   -1.195735   -2.519147
H        5.390401   -0.615528    1.716130
H        1.659722    1.652016    2.898583
H        0.412637    2.310650    4.001885
H        0.214914    0.700777    3.255260
H        1.400858    4.245028    1.600632
H       -0.175197    4.800856    1.008640
H        0.096575    4.596532    2.756288
H       -2.445184    1.630352    2.259517
H       -1.996319    3.055463    3.245958
H       -2.544490    3.250234    1.565532
H       -2.164041    4.341675   -0.305263
H       -0.877020    4.639435   -1.481898
H       -2.552135    4.404247   -2.034510
H       -3.282266    0.624569   -1.492210
H       -3.508974    1.712311   -0.140922
H       -3.948783    2.253114   -1.792424
H       -1.233480    1.013215   -3.470650
H       -2.176747    2.500719   -3.783816
H       -0.409974    2.577214   -3.572536
H        4.137947    2.674251   -0.495846
H        3.074763    2.749177    0.935409
H        3.508622    1.176333    0.247546
H        1.078699    4.135327   -2.425904
H        1.427464    4.648281   -0.763954
H        2.760850    4.321406   -1.895588
H        2.782312    0.478702   -2.371391
H        1.640802    1.420792   -3.346330
H        3.275842    2.066118   -3.006976
H       -5.416423   -1.398795   -1.815987
H       -5.076382   -0.243373    2.298009
C       -2.520140   -1.096667    2.711076
H       -2.223815   -2.104585    3.021169
H       -1.590205   -0.535583    2.569770
H       -3.082547   -0.633952    3.526963
C       -2.859946   -2.281926   -2.163766
H       -2.439780   -3.283509   -2.027222
H       -3.570211   -2.312145   -2.994527
H       -2.019555   -1.637266   -2.451638
C       -6.821028   -0.230097    0.202443
H       -7.285596   -0.254064    1.192932
H       -6.839004    0.811703   -0.141619
H       -7.450751   -0.807813   -0.481286
C        2.522991   -2.177102   -2.564355
H        3.104305   -2.114376   -3.488735
H        2.215955   -3.216422   -2.406794
H        1.606166   -1.590230   -2.692756
C        2.892393   -1.472366    2.394446
H        2.016929   -0.821562    2.490580
H        2.551089   -2.498188    2.569278
H        3.610407   -1.199840    3.173225
C        6.781976   -0.282427   -0.602292
H        6.765091    0.809022   -0.716333
H        7.415044   -0.507856    0.261660
H        7.264982   -0.695087   -1.493379
H       -1.174874    0.467043    0.429653
 
 
