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
4-methylpyridine

SCF (B3PW91) =  	-287.514549153
E(SCF)+ZPE(0 K)=  	-287.397929
H(298 K)=  		-287.390892
G(298 K)=  		-287.428592
Lowest Frequency = 	 34.7076cm-1

C        0.015440    2.195351   -9.008690
C       -0.249198    2.402493  -10.360298
C       -0.386305    3.707634  -10.841448
C       -0.248598    4.739132   -9.907998
C        0.016131    4.426975   -8.576940
N        0.150175    3.179436   -8.112743
H        0.121952    1.181320   -8.625801
H       -0.349524    1.552835  -11.030251
H       -0.348436    5.777403  -10.212814
H        0.123363    5.224799   -7.843377
C       -0.640513    3.989979  -12.295135
H       -1.215488    4.910451  -12.429423
H        0.308202    4.114771  -12.830480
H       -1.182042    3.169713  -12.774312
 
111
Complex 2

SCF (B3PW91) =  	-2801.17148471
E(SCF)+ZPE(0 K)=  	-2800.222313
H(298 K)=  		-2800.162501
G(298 K)=  		-2800.311311
Lowest Frequency = 	 19.7382cm-1

Fe        0.069257    1.457794    0.225048
Al       -0.060038   -0.863980    0.349174
H        1.219556    0.476948    0.622515
H       -1.028846    0.617148    0.941409
N        1.364699   -2.021834   -0.451683
C        1.145706   -3.315268   -0.710149
C       -0.133061   -3.875624   -0.813439
H       -0.178991   -4.944563   -0.981633
C       -1.347212   -3.173984   -0.916571
N       -1.474334   -1.876136   -0.642458
C        2.321133   -4.238414   -0.935941
H        2.817146   -4.024518   -1.887719
H        2.000857   -5.281747   -0.945257
H        3.074857   -4.103088   -0.154550
C       -2.538960   -3.951842   -1.423383
H       -3.390646   -3.862350   -0.742905
H       -2.294111   -5.007509   -1.549161
H       -2.869801   -3.554323   -2.388738
C        2.674196   -1.528916   -0.731330
C        3.014655   -1.255554   -2.068314
C        4.299508   -0.791512   -2.359701
H        4.555202   -0.568008   -3.393863
C        5.257552   -0.605574   -1.361444
C        4.898326   -0.901142   -0.044293
H        5.631377   -0.767632    0.749103
C        3.619576   -1.352785    0.293494
C       -2.727976   -1.272826   -0.969250
C       -3.782973   -1.281261   -0.040206
C       -5.020073   -0.759133   -0.429865
H       -5.840197   -0.771183    0.285477
C       -5.224061   -0.198813   -1.692410
C       -4.149216   -0.179962   -2.584412
H       -4.283438    0.255049   -3.573116
C       -2.904726   -0.717712   -2.248205
P        0.401010    2.308763    2.218874
C        1.607880    1.383224    3.255614
H        1.220695    0.370989    3.385109
H        1.750497    1.850935    4.235918
H        2.562396    1.329991    2.725970
C       -1.053281    2.329558    3.347498
H       -1.825513    2.996357    2.955231
H       -0.780978    2.652601    4.358227
H       -1.429126    1.301886    3.360531
C        1.052664    4.025375    2.478018
H        2.049738    4.111356    2.037105
H        1.122892    4.259444    3.545791
H        0.400513    4.757402    1.997063
P       -1.613490    2.722720   -0.371945
C       -3.266613    2.179044    0.208893
H       -3.466450    1.193989   -0.205550
H       -4.058972    2.872385   -0.092942
H       -3.247085    2.086679    1.297163
C       -1.722209    4.500405    0.150426
H       -1.796857    4.550614    1.239986
H       -2.611868    4.974641   -0.277809
H       -0.838392    5.059771   -0.158241
C       -1.943238    2.915370   -2.177687
H       -1.078000    3.369621   -2.667578
H       -2.827781    3.533209   -2.366053
H       -2.100643    1.922291   -2.600849
P        1.622493    2.520249   -0.887131
C        1.593757    4.361445   -1.111609
H        0.726274    4.647329   -1.712535
H        2.498125    4.701067   -1.627725
H        1.526886    4.864400   -0.145204
C        1.838717    2.041393   -2.651343
H        2.195225    1.013631   -2.674097
H        2.559028    2.684115   -3.169019
H        0.870065    2.082809   -3.154654
C        3.344230    2.317755   -0.269226
H        3.415395    2.724423    0.743378
H        4.077562    2.816735   -0.911816
H        3.562071    1.250298   -0.221663
H       -0.159700    0.604066   -1.056589
C       -0.237902   -1.741302    2.194778
C        0.209155   -3.031995    2.531270
C        0.025948   -3.581425    3.801877
C       -1.048284   -1.516953    4.366284
C       -0.626952   -2.786286    4.747935
H       -1.560244   -0.875061    5.085047
N       -0.872128   -1.003402    3.144557
C       -3.576337   -1.798601    1.354100
H       -3.014320   -2.737084    1.371171
H       -2.980466   -1.086645    1.936767
H       -4.531298   -1.951335    1.864411
C       -1.767204   -0.716751   -3.229770
H       -1.390463   -1.729010   -3.413066
H       -2.067018   -0.282202   -4.187429
H       -0.931177   -0.136025   -2.823296
C       -6.547373    0.417446   -2.060925
H       -6.730718    0.364329   -3.138506
H       -7.378145   -0.078249   -1.549429
H       -6.575572    1.476804   -1.776701
C        3.270812   -1.672738    1.717459
H        2.395831   -1.105372    2.042654
H        3.008362   -2.728787    1.840238
H        4.101940   -1.444823    2.390082
C        2.001990   -1.475297   -3.159651
H        2.330955   -1.030392   -4.102692
H        1.821689   -2.541992   -3.338229
H        1.038448   -1.042913   -2.879612
C        6.620451   -0.054525   -1.685780
H        7.383170   -0.438996   -1.001547
H        6.923347   -0.303252   -2.707430
H        6.627782    1.039265   -1.599577
H        0.710056   -3.628781    1.774705
H       -0.805488   -3.147094    5.758363
C        0.533973   -4.954416    4.148947
H        1.504359   -4.890639    4.656515
H       -0.150477   -5.477791    4.824357
H        0.670629   -5.567479    3.253265
 
111
Complex 3

SCF (B3PW91) =  	-2801.18445133
E(SCF)+ZPE(0 K)=  	-2800.234600
H(298 K)=  		-2800.175532
G(298 K)=  		-2800.322581
Lowest Frequency = 	 24.7783cm-1

Fe        8.951155   10.693594   11.621836
Al        8.936787    8.490938   12.279698
H        8.624294   10.200782   13.045215
H       10.200337    9.738813   11.542590
H        8.076757    9.556476   10.991838
N        7.766999    7.638125   13.463825
C        8.446074    6.456713   14.008497
C        8.698157    5.415892   12.923812
H        8.615467    4.374298   13.219373
C        9.078649    5.690576   11.642291
N        9.275145    6.968203   11.154768
C        7.689424    5.795968   15.160039
H        8.191520    4.878702   15.481995
H        6.688343    5.524494   14.815543
H        7.585411    6.458015   16.022370
C        9.299889    4.530795   10.698688
H        8.664206    4.612267    9.810005
H        9.081253    3.582197   11.193674
H       10.333495    4.501901   10.335981
C        6.612875    8.131865   14.086613
C        5.346682    7.822895   13.539444
C        4.189071    8.344075   14.122995
H        3.221456    8.101298   13.685289
C        4.238662    9.162581   15.253565
C        5.492090    9.442124   15.802412
H        5.554368   10.074457   16.687513
C        6.672722    8.947009   15.240757
C        5.266013    6.951210   12.316475
H        5.498896    7.529410   11.414689
H        4.264653    6.526524   12.193218
H        6.008808    6.149686   12.358088
C        2.983175    9.750971   15.843214
H        3.089445    9.932747   16.917481
H        2.122231    9.090893   15.696105
H        2.737453   10.712547   15.374297
C        8.004749    9.297310   15.844111
H        8.487031    8.431707   16.313451
H        7.905676   10.078105   16.604472
H        8.689659    9.645450   15.067048
C        9.711945    7.090512    9.812138
C       11.084831    7.043010    9.503856
C       11.490486    7.111467    8.168146
H       12.553623    7.067423    7.936926
C       10.571298    7.261459    7.127178
C        9.214496    7.326315    7.454242
H        8.480339    7.439049    6.657917
C        8.769480    7.233249    8.775581
C       12.096070    6.966418   10.612655
H       12.174253    7.942691   11.105073
H       13.086709    6.696582   10.235287
H       11.801574    6.253379   11.387778
C       11.031846    7.399092    5.699893
H       11.205487    8.451949    5.443473
H       10.286914    7.012684    4.997210
H       11.970748    6.863955    5.526713
C        7.303367    7.261282    9.105565
H        7.004450    6.366469    9.660743
H        6.690777    7.334007    8.202050
H        7.073702    8.112913    9.755461
C        9.868190    6.878812   14.400829
N       10.346849    7.896576   13.654775
C       11.605281    8.322687   13.828976
H       11.918313    9.129012   13.172540
C       12.444244    7.787978   14.786730
C       11.972322    6.737340   15.594098
C       10.677676    6.278137   15.370458
P       10.294004   12.084313   12.626102
C       12.060119   12.085919   12.080290
H       12.433309   11.059218   12.079516
H       12.688692   12.707399   12.726660
H       12.125609   12.462458   11.056183
C       10.501068   11.811782   14.436819
H        9.529104   11.941753   14.919015
H       11.226595   12.502987   14.878848
H       10.820253   10.782019   14.610468
C        9.987403   13.910891   12.638566
H        9.935591   14.286845   11.614790
H       10.777769   14.444693   13.176834
H        9.031323   14.118546   13.125753
P        7.053454   11.745101   11.896415
C        6.622549   12.217039   13.623936
H        6.593735   11.303831   14.221976
H        5.648302   12.714219   13.676621
H        7.386675   12.880104   14.037175
C        6.654247   13.329404   11.024810
H        7.398538   14.089478   11.274838
H        5.662340   13.695251   11.310268
H        6.670028   13.173255    9.942922
C        5.571700   10.750753   11.456521
H        5.659766   10.416737   10.419680
H        4.641518   11.312727   11.591337
H        5.558780    9.871345   12.103937
P        9.378477   11.276490    9.551565
C        9.695077   13.045240    9.093582
H        8.868115   13.683494    9.409210
H        9.831056   13.147048    8.011642
H       10.605555   13.393948    9.588236
C        8.092528   10.851763    8.301433
H        7.989482    9.765898    8.285214
H        8.364148   11.203462    7.300574
H        7.132910   11.287207    8.591137
C       10.857628   10.513056    8.779311
H       11.740157   10.763790    9.372918
H       11.001337   10.846053    7.745872
H       10.732783    9.431384    8.800255
H       13.448663    8.180113   14.912209
H       10.285005    5.457394   15.961251
C       12.844027    6.148462   16.666300
H       13.811659    5.840586   16.256097
H       13.046692    6.888840   17.448641
H       12.377431    5.278894   17.135493
 
