99
2a_wB97x.log

SCF (wB97x) =  	-7656.59967382
E(SCF)+ZPE(0 K)=  	-7655.752477
H(298 K)=  	-7655.696275
G(298 K)=  	-7655.837087
Lowest Frequency = 30.9298cm-1

Al       -0.184107   -0.808882    0.699354
Fe        0.317377    1.513390    0.053011
H        1.242116    0.363158    0.640433
H       -1.003150    0.821877    0.652402
Br       -0.047499    0.089572   -2.016966
Br       -0.277327   -1.083951    3.174177
N        1.020972   -2.308702    0.338904
C        0.658435   -3.541869    0.691218
C       -0.659234   -3.898601    1.010912
H       -0.812383   -4.907994    1.372684
C       -1.811727   -3.150712    0.736840
N       -1.794558   -1.873042    0.345675
C        1.686034   -4.648251    0.700540
H        1.941006   -4.936825   -0.324852
H        1.296232   -5.526604    1.217191
H        2.611859   -4.324646    1.183747
C       -3.134322   -3.869956    0.870762
H       -3.827388   -3.284038    1.481394
H       -2.992215   -4.848352    1.331762
H       -3.609153   -4.009686   -0.105195
C        2.326395   -2.134386   -0.237083
C        2.542101   -2.447449   -1.586760
C        3.815050   -2.247981   -2.130073
H        3.975250   -2.488942   -3.180668
C        4.873423   -1.758422   -1.374439
C        4.641713   -1.490238   -0.024704
H        5.465285   -1.143328    0.599290
C        3.391132   -1.674859    0.561103
C        1.467259   -3.021454   -2.476704
H        1.806026   -3.965677   -2.918604
H        1.241187   -2.328062   -3.292205
H        0.535450   -3.202195   -1.938639
C        6.228707   -1.513821   -1.988018
H        6.380066   -0.446701   -2.189336
H        6.339528   -2.047358   -2.936219
H        7.032722   -1.836617   -1.319144
C        3.210941   -1.421137    2.035000
H        2.598206   -0.533387    2.217098
H        4.180920   -1.277362    2.520350
H        2.690553   -2.245973    2.531410
C       -3.016609   -1.347359   -0.205334
C       -3.896168   -0.593057    0.584176
C       -5.075671   -0.113646    0.009839
H       -5.758550    0.466530    0.629882
C       -5.400673   -0.354012   -1.320621
C       -4.524722   -1.132489   -2.075527
H       -4.771396   -1.360344   -3.111744
C       -3.344757   -1.647189   -1.540993
C       -3.606256   -0.292125    2.030560
H       -3.212107   -1.159717    2.566221
H       -4.510244    0.057507    2.537640
H       -2.841514    0.486768    2.120783
C       -6.656015    0.215245   -1.931672
H       -6.455774    1.180286   -2.411800
H       -7.428620    0.378721   -1.174481
H       -7.064518   -0.451852   -2.696766
C       -2.469351   -2.535753   -2.387143
H       -1.482311   -2.086593   -2.518754
H       -2.918647   -2.687131   -3.372472
H       -2.323551   -3.521048   -1.929261
P        0.495054    2.588506    2.053456
C        1.661504    1.943592    3.315783
H        1.363105    0.929076    3.587843
H        1.643359    2.577039    4.209095
H        2.679395    1.916908    2.920149
C       -1.057517    2.640203    3.029086
H       -1.882424    3.025302    2.422091
H       -0.948114    3.257984    3.926366
H       -1.292087    1.613243    3.325316
C        1.008495    4.361904    2.084722
H        2.030534    4.461476    1.706881
H        0.986289    4.745122    3.110005
H        0.355926    4.980970    1.467439
P       -1.167909    2.986874   -0.950118
C       -2.856437    2.285966   -1.035009
H       -2.811377    1.302773   -1.511243
H       -3.531508    2.939267   -1.598445
H       -3.246925    2.147759   -0.023241
C       -1.547674    4.671559   -0.296894
H       -1.832158    4.630959    0.758581
H       -2.373646    5.118900   -0.859297
H       -0.673362    5.322261   -0.397278
C       -0.883014    3.434309   -2.712514
H       -0.064114    4.153905   -2.794433
H       -1.782534    3.888066   -3.140967
H       -0.626989    2.534421   -3.275397
P        2.312591    2.312250   -0.761600
C        2.480470    4.062898   -1.325982
H        1.937846    4.197667   -2.265213
H        3.530763    4.318381   -1.501587
H        2.067734    4.756818   -0.587708
C        3.013524    1.441097   -2.211443
H        3.138002    0.381676   -1.971018
H        3.981034    1.874965   -2.486878
H        2.320983    1.506387   -3.053173
C        3.750364    2.217191    0.384262
H        3.632757    2.907595    1.224118
H        4.676625    2.471309   -0.141586
H        3.833182    1.198514    0.773712
 
117
2b_wB97x.log

SCF (wB97x) =  	-7892.41857890
E(SCF)+ZPE(0 K)=  	-7891.396862
H(298 K)=  	-7891.333988
G(298 K)=  	-7891.487904
Lowest Frequency = 29.2120cm-1

Al        0.148486   -0.393704    0.726374
Fe       -0.526329    1.693006   -0.400273
H        0.800390    1.295285    0.407137
H       -1.377382    0.609629    0.399563
Br        0.127488   -0.118471   -2.019698
Br        0.149879   -0.139249    3.227835
N        1.911750   -1.293645    0.692757
C        2.016326   -2.469368    1.319713
C        0.923039   -3.263075    1.687939
H        1.165014   -4.165011    2.241008
C       -0.413460   -3.141959    1.287182
N       -0.915899   -2.059780    0.688516
C        3.360970   -3.053739    1.710048
H        3.428167   -4.096030    1.389949
H        3.425590   -3.052221    2.802943
H        4.211138   -2.500521    1.313949
C       -1.266284   -4.355116    1.605160
H       -1.298364   -4.480171    2.691743
H       -0.800686   -5.254549    1.195159
H       -2.288230   -4.278847    1.236360
C        3.110396   -0.750987    0.091832
C        3.550986   -1.275909   -1.144165
C        4.743031   -0.793302   -1.690583
H        5.092387   -1.196828   -2.637745
C        5.493286    0.175648   -1.044592
H        6.424274    0.530345   -1.479568
C        5.044980    0.690957    0.162874
H        5.634556    1.454681    0.661057
C        3.854195    0.256189    0.748526
C        2.815467   -2.380934   -1.896762
H        1.812032   -2.462099   -1.470591
C        2.664824   -2.069286   -3.391368
H        3.624726   -2.137140   -3.916446
H        2.246819   -1.073517   -3.551823
H        1.991164   -2.798870   -3.855394
C        3.519777   -3.736276   -1.742231
H        4.536320   -3.693248   -2.151226
H        2.971361   -4.511486   -2.289368
H        3.594443   -4.051176   -0.699537
C        3.418579    0.860578    2.079456
H        2.328699    0.926692    2.070739
C        3.797515   -0.024326    3.273065
H        4.871313   -0.249096    3.268789
H        3.235766   -0.958756    3.271368
H        3.555572    0.488343    4.210110
C        3.957830    2.274895    2.320326
H        5.032189    2.273869    2.538744
H        3.454409    2.710517    3.189837
H        3.790795    2.940859    1.466498
C       -2.240842   -2.143589    0.115934
C       -3.358331   -1.646487    0.831432
C       -4.622899   -1.769727    0.250769
H       -5.493127   -1.404137    0.786882
C       -4.800393   -2.355240   -0.995675
H       -5.796484   -2.441387   -1.422461
C       -3.699885   -2.836947   -1.683189
H       -3.839088   -3.304965   -2.654473
C       -2.409956   -2.745664   -1.150675
C       -3.232679   -1.016464    2.218230
H       -2.367096   -0.349382    2.198285
C       -2.967719   -2.051783    3.320142
H       -3.036896   -1.571379    4.301722
H       -1.963804   -2.469347    3.249410
H       -3.704550   -2.863701    3.283307
C       -4.446258   -0.176511    2.632071
H       -4.740050    0.554219    1.871743
H       -4.204075    0.372331    3.548022
H       -5.319055   -0.802631    2.852985
C       -1.265932   -3.357675   -1.954158
H       -0.326866   -2.993932   -1.528285
C       -1.300533   -2.949163   -3.432934
H       -0.375944   -3.269780   -3.926347
H       -1.384962   -1.867154   -3.549761
H       -2.131585   -3.428664   -3.963281
C       -1.280691   -4.891080   -1.870573
H       -2.205574   -5.291904   -2.302403
H       -1.210228   -5.256043   -0.844348
H       -0.439729   -5.308146   -2.436098
P       -0.935981    3.136040    1.303821
C        0.547264    3.569903    2.291377
H        0.889751    2.657864    2.789701
H        0.320427    4.330668    3.045531
H        1.350434    3.930648    1.641614
C       -2.094755    2.618361    2.628444
H       -3.068297    2.362347    2.202978
H       -2.223982    3.424009    3.359072
H       -1.691485    1.736256    3.130043
C       -1.651895    4.804159    0.963751
H       -1.084202    5.346212    0.205520
H       -1.669261    5.400395    1.881834
H       -2.683088    4.697388    0.612527
P       -2.491432    2.109817   -1.518428
C       -4.034595    1.959945   -0.535359
H       -4.087714    0.943485   -0.136115
H       -4.915683    2.144414   -1.158841
H       -4.042538    2.666556    0.299376
C       -2.795079    3.745438   -2.321766
H       -2.681992    4.557212   -1.598513
H       -3.805206    3.789252   -2.742071
H       -2.081622    3.914628   -3.131887
C       -2.907101    0.981226   -2.902512
H       -2.126841    1.016774   -3.666551
H       -3.871263    1.255700   -3.343530
H       -2.955993   -0.044630   -2.524107
P        0.858683    3.048999   -1.663262
C        0.931215    4.880169   -1.451198
H       -0.025047    5.330858   -1.735483
H        1.716234    5.309513   -2.082047
H        1.143146    5.143352   -0.410537
C        0.695681    2.971422   -3.496072
H        0.803151    1.932757   -3.814554
H        1.470623    3.580648   -3.972502
H       -0.281598    3.331881   -3.826062
C        2.627934    2.618395   -1.489090
H        2.944692    2.780482   -0.456585
H        3.253329    3.217152   -2.159718
H        2.760083    1.556053   -1.713377
 
97
3a_wB97x.log

SCF (wB97x) =  	-2513.60615383
E(SCF)+ZPE(0 K)=  	-2512.766073
H(298 K)=  	-2512.712813
G(298 K)=  	-2512.849349
Lowest Frequency = 7.5620cm-1

Fe       -0.178495    1.380435    0.110499
Al        0.103932   -0.824121   -0.100408
H       -1.430473    0.516460    0.382483
H        0.551199    0.525502    1.250699
N       -1.236452   -2.286052    0.238210
C       -1.004300   -3.543017    0.617450
C        0.273127   -4.071508    0.829918
H        0.325978   -5.107547    1.140884
C        1.490466   -3.412103    0.631224
N        1.588441   -2.137263    0.255488
C       -2.164020   -4.494657    0.819005
H       -2.884643   -4.094321    1.537612
H       -1.809616   -5.463115    1.174685
H       -2.707592   -4.642551   -0.119470
C        2.743209   -4.235144    0.840144
H        3.306980   -4.320463   -0.094339
H        2.492085   -5.237793    1.189001
H        3.410930   -3.763927    1.566616
C       -2.614245   -1.933779    0.022921
C       -3.376413   -1.426578    1.083243
C       -4.708388   -1.087167    0.847339
C       -5.299224   -1.251799   -0.404540
C       -4.517415   -1.763817   -1.438415
C       -3.178683   -2.103205   -1.247682
C        2.919718   -1.638883    0.042076
C        3.497347   -1.751201   -1.231926
C        4.799998   -1.293907   -1.421431
C        5.533092   -0.715468   -0.385455
C        4.929029   -0.604363    0.864561
C        3.632163   -1.064236    1.102929
P        1.722642    2.450698   -0.253654
C        2.847780    2.634709    1.198465
C        1.686561    4.223486   -0.800223
C        2.937188    1.837495   -1.496952
P       -1.033435    2.567891    1.715465
C       -2.876079    2.575768    1.855580
C       -0.741303    4.387968    1.917557
P       -1.266615    2.148325   -1.635779
C       -1.848535    3.912233   -1.680860
C       -2.864161    1.333695   -2.046300
C       -0.468472    2.090146   -3.302767
C       -0.597908    2.043560    3.430417
H       -5.301693   -0.687350    1.669073
H       -4.957498   -1.892621   -2.426719
H       -3.505725    1.315336   -1.160018
H       -3.382392    1.840580   -2.868349
H       -2.674095    0.295527   -2.326545
H       -2.551074    4.089322   -0.859725
H       -1.005531    4.597851   -1.553154
H       -2.355162    4.149577   -2.623151
H       -0.183534    1.055923   -3.514479
H       -1.136894    2.456660   -4.090434
H        0.443516    2.695759   -3.308469
H        1.253565    4.295326   -1.803233
H        1.071312    4.824258   -0.125032
H        2.695230    4.650080   -0.833444
H        3.307106    0.859737   -1.184474
H        2.437013    1.711483   -2.461707
H        3.786375    2.521605   -1.613757
H        3.123876    1.641268    1.560848
H        3.758592    3.189220    0.945664
H        2.324895    3.157119    2.006434
H       -3.223987    3.131196    2.734150
H       -3.311790    3.026702    0.958191
H       -3.234107    1.543395    1.907671
H        0.326271    4.580006    2.068247
H       -1.056937    4.920658    1.014847
H       -1.289138    4.794262    2.775255
H       -0.858857    0.990408    3.565506
H        0.484634    2.133857    3.563743
H       -1.108727    2.644467    4.191721
H        5.482291   -0.150529    1.685941
H        5.249195   -1.379858   -2.410042
C        2.715329   -2.339815   -2.377257
H        2.368739   -3.355844   -2.157244
H        1.822832   -1.736176   -2.583202
H        3.322057   -2.374831   -3.286046
C        3.025322   -0.964627    2.479516
H        2.825562   -1.955725    2.904029
H        3.699929   -0.439243    3.161741
H        2.070891   -0.428191    2.448674
C        6.945343   -0.238657   -0.613548
H        7.652749   -1.075488   -0.590744
H        7.047137    0.248639   -1.588060
H        7.252995    0.475077    0.155846
C       -2.765368   -1.258943    2.449120
H       -1.880359   -0.616067    2.389943
H       -3.480391   -0.810248    3.145072
H       -2.441418   -2.217999    2.870415
C       -2.346341   -2.622047   -2.392679
H       -1.500526   -1.952745   -2.594784
H       -1.920785   -3.608663   -2.177124
H       -2.943805   -2.701197   -3.304967
C       -6.750343   -0.909572   -0.632007
H       -6.901263   -0.454598   -1.615709
H       -7.379087   -1.806212   -0.585510
H       -7.116720   -0.209575    0.124367
 
115
3b_wb97x.log

SCF (wB97x) =  	-2749.42388146
E(SCF)+ZPE(0 K)=  	-2748.406622
H(298 K)=  	-2748.347792
G(298 K)=  	-2748.493076
Lowest Frequency = 25.1787cm-1

Fe       -0.136236    1.425365    0.263734
Al        0.043275   -0.787096    0.056791
H       -1.237771    0.544583    0.967613
H        0.917989    0.690716    1.166632
N       -1.277037   -2.308778    0.181193
C       -1.049162   -3.567346    0.564278
C        0.205859   -4.040998    0.961824
H        0.255424   -5.077549    1.272905
C        1.427750   -3.365245    0.854726
N        1.535140   -2.089354    0.481866
C       -2.147678   -4.612739    0.507575
H       -3.104144   -4.248477    0.880030
H       -1.855314   -5.496884    1.076974
H       -2.309930   -4.914922   -0.531980
C        2.654655   -4.226103    1.096073
H        2.993924   -4.646413    0.144099
H        2.400274   -5.057400    1.757053
H        3.492959   -3.676532    1.520168
C       -2.618809   -2.039989   -0.267032
C       -3.610851   -1.709936    0.676501
C       -4.932635   -1.622811    0.234248
C       -5.259844   -1.819323   -1.100013
C       -4.255779   -2.055005   -2.029736
C       -2.918325   -2.154045   -1.639949
C        2.879573   -1.607538    0.297281
C        3.469014   -1.706107   -0.981899
C        4.816145   -1.359333   -1.107946
C        5.550609   -0.912504   -0.017685
C        4.934813   -0.762718    1.216653
C        3.588640   -1.089717    1.399898
P        1.592988    2.392706   -0.707932
C        3.111281    2.581085    0.322247
C        1.486643    4.122278   -1.372357
C        2.367067    1.605209   -2.183798
P       -0.472287    2.738206    1.965842
C       -2.203054    2.939015    2.579789
C        0.024234    4.524021    1.967754
P       -1.668016    2.163561   -1.135353
C       -2.105447    3.969232   -1.153668
C       -3.379370    1.500727   -0.998736
C       -1.397492    1.942334   -2.950914
C        0.321065    2.225785    3.547909
H       -5.720760   -1.387765    0.944286
H       -4.518563   -2.153417   -3.078923
H       -3.742360    1.652901    0.022382
H       -4.060863    1.995654   -1.699898
H       -3.379216    0.426864   -1.194768
H       -2.518656    4.258476   -0.181927
H       -1.216779    4.580204   -1.332325
H       -2.850182    4.197075   -1.924666
H       -1.218826    0.882317   -3.151130
H       -2.252335    2.291363   -3.542150
H       -0.506268    2.494379   -3.267052
H        0.792716    4.157356   -2.218325
H        1.120123    4.809976   -0.605065
H        2.464684    4.472139   -1.720492
H        2.790573    0.651012   -1.863883
H        1.605354    1.402065   -2.941889
H        3.163188    2.223665   -2.616028
H        3.474316    1.584440    0.589590
H        3.904447    3.119267   -0.208834
H        2.873406    3.116716    1.247257
H       -2.259798    3.626909    3.431066
H       -2.854996    3.309419    1.782701
H       -2.577035    1.958355    2.884626
H        1.099765    4.614977    1.783739
H       -0.501709    5.055291    1.167751
H       -0.206842    5.010056    2.922323
H        0.042696    1.189080    3.760015
H        1.407794    2.260090    3.430694
H        0.026441    2.864794    4.388448
H        5.510863   -0.376878    2.053001
H        5.302036   -1.432216   -2.076111
H       -6.295933   -1.756249   -1.422176
H        6.600648   -0.658558   -0.136975
C        2.929816   -0.880409    2.764017
C        3.501844    0.334130    3.504204
C        3.017784   -2.106952    3.685009
H        1.871299   -0.672844    2.574601
H        3.526401    1.223113    2.866723
H        2.879973    0.557493    4.377307
H        4.517593    0.147656    3.872322
H        2.404360   -2.940250    3.335133
H        4.053797   -2.455454    3.778534
H        2.664202   -1.842790    4.687671
C       -3.272902   -1.427440    2.139354
C       -3.354938   -2.664631    3.045591
C       -4.157833   -0.319412    2.721393
H       -2.241264   -1.060271    2.158894
H       -2.567836   -3.392246    2.832780
H       -3.245632   -2.365803    4.093933
H       -4.325979   -3.164494    2.941456
H       -4.199435    0.550487    2.058802
H       -5.183493   -0.664298    2.897123
H       -3.759221    0.003991    3.689227
C       -1.820189   -2.333676   -2.687894
C       -2.212211   -1.763268   -4.055261
C       -1.359405   -3.787714   -2.857576
H       -0.956785   -1.750723   -2.338652
H       -2.627161   -0.753626   -3.972123
H       -1.329949   -1.717103   -4.702252
H       -2.951683   -2.393846   -4.562649
H       -0.851220   -4.168670   -1.967735
H       -2.210825   -4.441749   -3.082716
H       -0.652603   -3.862115   -3.692143
C        2.663573   -2.132672   -2.214122
C        2.421820   -3.646576   -2.313571
C        3.285257   -1.658248   -3.533245
H        1.682107   -1.643931   -2.128717
H        1.749875   -4.018994   -1.537333
H        1.961466   -3.885188   -3.279116
H        3.369829   -4.195222   -2.254796
H        3.537444   -0.594229   -3.519343
H        4.193529   -2.222614   -3.775551
H        2.575212   -1.825308   -4.349584

38 
3c_wB97x.log

SCF (wB97x) =  	-1540.51535876
E(SCF)+ZPE(0 K)=  	-1540.214538
H(298 K)=  	-1540.191358
G(298 K)=  	-1540.265156
Lowest Frequency = 32.1135cm-1

Fe        0.174744    1.301293   -0.202826
Al       -0.000054   -0.900369   -0.175650
H        1.151239    0.579190   -1.184863
H       -0.981086    0.751733   -1.097439
N        1.294234   -2.328479   -0.449614
C        1.022770   -3.623953   -0.591269
C       -0.275624   -4.148388   -0.602137
H       -0.365793   -5.221329   -0.720554
C       -1.469940   -3.424921   -0.496716
N       -1.521307   -2.103727   -0.341826
C       -2.754694   -4.214104   -0.570374
H       -3.368483   -4.047338    0.320489
H       -2.551755   -5.281960   -0.657282
H       -3.350938   -3.904438   -1.435025
P       -1.328682    1.982371    1.195373
P        0.250204    2.933082   -1.603618
P        1.875461    1.725430    1.064815
C        2.157029   -4.606348   -0.756239
H        2.724269   -4.393683   -1.668428
H        2.858009   -4.540026    0.081823
H        1.781837   -5.628501   -0.815267
C        2.696468   -1.911198   -0.467647
H        3.206827   -2.232873   -1.382475
H        2.737272   -0.821394   -0.433615
H        3.249738   -2.304918    0.393975
C       -2.837013   -1.469531   -0.255610
H       -2.701470   -0.387644   -0.214701
H       -3.456149   -1.692091   -1.132033
H       -3.382862   -1.783791    0.642548
H       -2.541208    1.276121    1.404452
H       -1.032563    2.144837    2.576272
H       -1.967071    3.251772    1.059965
H        1.721291    1.927236    2.463524
H        2.972177    0.833181    1.182385
H        2.695947    2.876579    0.867439
H       -0.716729    3.977273   -1.603582
H        0.173305    2.674969   -2.992054
H        1.370237    3.807052   -1.687671

97
1_A	(B3PW91)

SCF (B3PW91) =  	-2513.60489651
E(SCF)+ZPE(0 K)=  	-2512.772933
H(298 K)=  		-2512.719850
G(298 K)=  		-2512.854330
Lowest Frequency = 	 17.5471cm-1

Fe       -0.163697    1.328182    0.058383
Al        0.112037   -0.867389   -0.164801
H       -1.393462    0.444443    0.304661
H        0.589269    0.472858    1.151539
N       -1.227856   -2.305762    0.184886
C       -1.008001   -3.571034    0.558107
C        0.269363   -4.104464    0.763034
H        0.319171   -5.143313    1.064297
C        1.489590   -3.439862    0.597160
N        1.582241   -2.156247    0.234955
C       -2.182413   -4.496745    0.769380
H       -2.867112   -4.095214    1.522398
H       -1.850632   -5.485922    1.088280
H       -2.764851   -4.601686   -0.151139
C        2.748919   -4.239326    0.831997
H        3.355007   -4.282082   -0.078447
H        2.515136   -5.258138    1.144515
H        3.375050   -3.770926    1.597138
C       -2.593523   -1.913880    0.005658
C       -3.303370   -1.376349    1.091194
C       -4.627579   -0.982399    0.893066
C       -5.259722   -1.122231   -0.345877
C       -4.531929   -1.677267   -1.400081
C       -3.199385   -2.067683   -1.249239
C        2.901876   -1.627922    0.063584
C        3.523314   -1.731195   -1.192448
C        4.822533   -1.240429   -1.338901
C        5.501899   -0.631562   -0.280875
C        4.853454   -0.535733    0.952490
C        3.561355   -1.029954    1.149519
P        1.696527    2.409999   -0.285720
C        2.805003    2.610992    1.181566
C        1.659945    4.179154   -0.856836
C        2.928686    1.780902   -1.507947
P       -1.006766    2.460748    1.666578
C       -2.850592    2.425836    1.833303
C       -0.755066    4.290624    1.872387
P       -1.266475    2.091904   -1.639609
C       -1.861790    3.855463   -1.673269
C       -2.863197    1.256537   -2.020708
C       -0.493574    2.031514   -3.324333
C       -0.517041    1.940267    3.374408
H       -5.180106   -0.557540    1.729125
H       -5.005671   -1.790094   -2.373321
H       -3.459439    1.183139   -1.108516
H       -3.428659    1.774432   -2.803482
H       -2.645489    0.238104   -2.342576
H       -2.561286    4.014060   -0.847840
H       -1.020829    4.538654   -1.538694
H       -2.371251    4.094819   -2.613503
H       -0.205183    0.995857   -3.521489
H       -1.176159    2.385755   -4.105827
H        0.412778    2.642905   -3.341015
H        1.244889    4.227319   -1.867303
H        1.027584    4.778774   -0.199578
H        2.667283    4.609738   -0.876253
H        3.273705    0.803855   -1.172842
H        2.433863    1.649366   -2.473434
H        3.788390    2.452740   -1.619657
H        3.072496    1.617822    1.544259
H        3.718313    3.165466    0.938503
H        2.264454    3.133681    1.975383
H       -3.200597    2.940148    2.735710
H       -3.296130    2.901566    0.955247
H       -3.181058    1.385869    1.842383
H        0.309721    4.502385    2.004176
H       -1.099212    4.810706    0.974958
H       -1.299762    4.678646    2.740727
H       -0.752348    0.881963    3.505656
H        0.566410    2.054208    3.469761
H       -1.018623    2.526575    4.153143
H        5.366744   -0.064285    1.788346
H        5.306613   -1.315901   -2.310495
C        2.780994   -2.331603   -2.353388
H        2.447081   -3.353743   -2.143580
H        1.878003   -1.744604   -2.566488
H        3.400175   -2.349904   -3.253865
C        2.888380   -0.941075    2.491665
H        2.627489   -1.932505    2.878864
H        3.533752   -0.449171    3.224420
H        1.953065   -0.374760    2.411438
C        6.875878   -0.048765   -0.479078
H        7.437737   -0.593868   -1.243656
H        6.809748    0.996359   -0.805747
H        7.457789   -0.064493    0.447450
C       -2.628675   -1.236148    2.425507
H       -1.723347   -0.629229    2.315500
H       -3.284982   -0.758797    3.157873
H       -2.316511   -2.206402    2.828273
C       -2.409622   -2.612529   -2.407822
H       -1.537482   -1.977615   -2.611003
H       -2.019492   -3.615841   -2.203710
H       -3.017471   -2.659898   -3.315038
C       -6.674505   -0.647619   -0.549138
H       -7.187269   -1.229855   -1.320861
H       -7.259080   -0.716386    0.373391
H       -6.690831    0.401870   -0.868139
 
97
1_B 	(B3PW91)

SCF (B3PW91) =  	-2513.60306982
E(SCF)+ZPE(0 K)=  	-2512.771385
H(298 K)=  	-2512.718344
G(298 K)=  	-2512.853115
Lowest Frequency = 17.3908cm-1

Fe       -0.134482   -1.361306    0.028062
P        1.771906   -2.301567    0.485631
P       -1.421636   -2.411699    1.384042
P       -0.530306   -2.371505   -1.836063
Al        0.152383    0.781732   -0.415754
N       -1.272122    2.149111   -0.669028
N        1.473815    2.227684   -0.100724
C        6.516867    0.592456    2.097420
C        1.815734    2.322180    2.729160
C        3.489441    1.244476   -1.897477
C       -6.648213    0.138417   -0.566008
C       -2.622585    2.015474    1.833401
C       -2.438691    1.255720   -3.133206
C        3.131591   -2.338648   -0.773374
C        2.716535   -1.648889    1.926797
C        1.813018   -4.102560    0.960502
C       -0.965391   -2.403056    3.181489
C       -1.812416   -4.219151    1.190758
C       -3.152952   -1.789290    1.526920
C       -0.131896   -4.169853   -2.097294
C       -2.304574   -2.407234   -2.358591
C        0.256514   -1.737292   -3.392005
C       -3.313822    1.614703    0.560168
C       -4.628304    1.147671    0.560116
C       -5.250376    0.697416   -0.607006
C       -4.525347    0.740112   -1.799830
C       -3.213969    1.218865   -1.846990
C       -2.616972    1.657599   -0.656681
C        3.734583    1.326493   -0.416044
C        4.957415    0.945310    0.142388
C        5.205650    1.046226    1.513107
C        4.184873    1.528246    2.337037
C        2.937862    1.892172    1.825385
C        2.730032    1.806117    0.438559
C       -2.320507    4.330955   -1.107843
C        2.526007    4.449330   -0.216006
C       -1.111431    3.463546   -0.854010
C        0.132108    4.104114   -0.788051
C        1.340427    3.529446   -0.378638
H        7.333586    0.684325    1.375201
H        6.462418   -0.461143    2.397986
H        6.782120    1.171190    2.987488
H        0.987127    1.606936    2.656908
H        1.411756    3.301694    2.451968
H        2.141784    2.367120    3.771397
H        4.350020    0.817449   -2.419176
H        3.283899    2.231941   -2.326572
H       -6.638651   -0.910652   -0.245592
H       -7.127075    0.176489   -1.548897
H       -7.279232    0.686504    0.140907
H       -1.772339    1.346697    2.021501
H       -3.301049    1.958537    2.688792
H       -2.217718    3.031999    1.782092
H       -2.994754    0.786276   -3.948614
H       -1.487498    0.726486   -3.014358
H       -2.190849    2.280478   -3.433306
H        0.103563   -0.284521    1.196313
H        3.399628   -1.310072   -1.016685
H        4.019686   -2.866948   -0.407048
H        2.775730   -2.827499   -1.684365
H        2.067171   -1.655101    2.806059
H        3.620232   -2.234209    2.130815
H        2.994445   -0.617445    1.719358
H        1.351513   -4.714116    0.182772
H        2.839082   -4.450032    1.126396
H        1.245697   -4.242507    1.884871
H       -0.850142   -1.360713    3.491561
H       -1.717171   -2.895337    3.809365
H       -0.001726   -2.901056    3.319343
H       -0.892819   -4.807451    1.168632
H       -2.451806   -4.582447    2.003557
H       -2.336134   -4.369946    0.242298
H       -3.599738   -1.758862    0.530292
H       -3.766612   -2.399958    2.199553
H       -3.119858   -0.762592    1.893523
H       -0.583866   -4.768728   -1.303717
H       -0.497590   -4.525410   -3.067029
H        0.951454   -4.314646   -2.061043
H       -2.707821   -1.394816   -2.302580
H       -2.438748   -2.814542   -3.366961
H       -2.864150   -3.021636   -1.647142
H        1.341559   -1.754812   -3.260244
H       -0.017719   -2.328637   -4.274588
H       -0.038347   -0.696456   -3.539825
H       -5.172416    1.108938    1.501901
H       -4.989629    0.390075   -2.719873
H        5.737621    0.564840   -0.513862
H        4.352609    1.594272    3.410145
H       -2.983651    4.320626   -0.236529
H       -2.028602    5.362502   -1.310359
H       -2.910790    3.956596   -1.948758
H        3.396294    4.070220   -0.759526
H        2.294879    5.454198   -0.572825
H        2.822181    4.513259    0.836120
H        0.143806    5.167041   -0.994448
H       -1.400637   -0.568523   -0.321251
H        2.610110    0.621164   -2.105659
 
97
1_BC_TS	(B3PW91)

SCF (B3PW91) =  	-2513.55422967
E(SCF)+ZPE(0 K)=  	-2512.729310
H(298 K)=  	-2512.676800
G(298 K)=  	-2512.809945
Lowest Frequency = -1275.6171cm-1

Fe        0.010111   -1.242104    0.062531
P        1.847458   -2.241525    0.705992
P       -1.424569   -2.340546    1.274954
P       -0.250530   -2.267605   -1.829188
Al        0.046883    0.961565   -0.028227
N       -1.375530    2.235393   -0.335077
N        1.353931    2.339780    0.229090
C        6.597542    0.289166    1.290458
C        2.449144    2.658311    2.898730
C        2.566096    0.768064   -1.697592
C       -6.647884    0.060775   -0.988693
C       -3.068495    2.055721    1.962722
C       -2.158514    1.338317   -2.931886
C        3.232853   -2.412251   -0.504283
C        2.687252   -1.490518    2.157997
C        1.814336   -4.006107    1.286237
C       -1.155851   -2.276099    3.104860
C       -1.756964   -4.155633    1.074027
C       -3.167622   -1.746266    1.218577
C        0.184774   -4.056959   -2.049648
C       -1.991634   -2.334532   -2.447639
C        0.626360   -1.593704   -3.307191
C       -3.554578    1.632640    0.603609
C       -4.842208    1.126374    0.416463
C       -5.276734    0.662208   -0.827058
C       -4.391588    0.733153   -1.906227
C       -3.104024    1.255291   -1.767189
C       -2.694954    1.702756   -0.501655
C        3.308492    1.107557   -0.513288
C        4.608092    0.624794   -0.218758
C        5.223194    0.839401    1.007659
C        4.532628    1.541392    2.010949
C        3.243920    2.030817    1.783108
C        2.665617    1.833980    0.523727
C       -2.446484    4.400249   -0.817008
C        2.448424    4.516994   -0.074753
C       -1.234215    3.569073   -0.479741
C       -0.013775    4.227579   -0.352743
C        1.224312    3.638791   -0.044257
H        7.073523   -0.094856    0.383368
H        6.548892   -0.533875    2.014391
H        7.255469    1.053443    1.719704
H        1.540422    2.073932    3.087940
H        2.119419    3.677990    2.672812
H        3.030576    2.691607    3.823925
H        3.111929    0.211093   -2.460934
H        1.950621    1.553989   -2.139101
H       -6.633847   -1.009581   -0.748988
H       -7.013440    0.160737   -2.015013
H       -7.374918    0.533171   -0.321038
H       -2.210557    1.443844    2.269489
H       -3.852364    1.945623    2.716378
H       -2.725329    3.095731    1.973906
H       -2.604548    0.924411   -3.839654
H       -1.240425    0.779560   -2.716093
H       -1.855603    2.371071   -3.137057
H        0.148149   -0.241131    1.334702
H        3.285417   -1.504035   -1.100722
H        4.190050   -2.579923   -0.001007
H        3.028517   -3.255968   -1.169598
H        1.982425   -1.482231    2.994026
H        3.589848   -2.042447    2.441593
H        2.949607   -0.460337    1.919891
H        1.405312   -4.649066    0.503237
H        2.824669   -4.349802    1.534185
H        1.186788   -4.101014    2.176009
H       -1.122940   -1.223833    3.400046
H       -1.946592   -2.791338    3.661961
H       -0.190091   -2.722105    3.355744
H       -0.833017   -4.730575    1.152658
H       -2.465175   -4.511585    1.830641
H       -2.189598   -4.334611    0.085667
H       -3.506060   -1.701013    0.180998
H       -3.842993   -2.377243    1.807610
H       -3.194360   -0.728360    1.606642
H       -0.334107   -4.659909   -1.301710
H       -0.094149   -4.409649   -3.048402
H        1.259906   -4.199177   -1.918867
H       -2.426897   -1.335047   -2.405977
H       -2.053771   -2.731028   -3.466824
H       -2.576479   -2.975137   -1.781426
H        1.701097   -1.666581   -3.126016
H        0.364189   -2.132907   -4.223872
H        0.392166   -0.533059   -3.418565
H       -5.514049    1.069195    1.270628
H       -4.711977    0.377590   -2.883643
H        5.139619    0.070201   -0.989786
H        4.987278    1.669152    2.990913
H       -3.210480    4.313182   -0.038217
H       -2.179399    5.452058   -0.927685
H       -2.912268    4.055179   -1.745404
H        3.213666    4.051659   -0.703766
H        2.207394    5.505754   -0.468477
H        2.893086    4.636655    0.916675
H       -0.013797    5.295219   -0.534159
H       -1.207936   -0.414466   -0.432404
H        1.353060   -0.127949   -1.011219
 
97
1_C	(B3PW91)

SCF (B3PW91) =  	-2513.57955998
E(SCF)+ZPE(0 K)=  	-2512.751907
H(298 K)=  	-2512.699026
G(298 K)=  	-2512.833254
Lowest Frequency = 16.4387cm-1

Fe       -0.000735   -1.281228   -0.042009
P        1.861767   -2.287728    0.591087
P       -1.409280   -2.352880    1.246032
P       -0.342329   -2.373901   -1.901276
Al        0.059029    0.934640   -0.175549
N       -1.354525    2.179119   -0.496848
N        1.402720    2.239803    0.006552
C        6.489916    0.328794    1.824613
C        2.019067    2.435001    2.788957
C        3.242220    1.151415   -1.887119
C       -6.711192    0.115095   -0.586661
C       -2.847786    2.155670    1.943070
C       -2.388958    1.199694   -2.975033
C        3.202667   -2.273911   -0.662305
C        2.674702   -1.560613    2.059658
C        1.875653   -4.073559    1.079403
C       -1.043678   -2.280847    3.051808
C       -1.737051   -4.161488    1.044518
C       -3.132543   -1.719776    1.229053
C        0.144000   -4.141314   -2.137854
C       -2.097740   -2.466785   -2.459853
C        0.486122   -1.618841   -3.359485
C       -3.458150    1.683090    0.651846
C       -4.768021    1.202257    0.601451
C       -5.318288    0.687220   -0.574776
C       -4.528565    0.681900   -1.727645
C       -3.224088    1.180966   -1.726660
C       -2.695514    1.678810   -0.525742
C        3.565455    1.207451   -0.538436
C        4.813029    0.723186   -0.000243
C        5.169946    0.860489    1.325390
C        4.282501    1.468245    2.243734
C        3.028941    1.903102    1.803286
C        2.683647    1.762015    0.457753
C       -2.387984    4.357269   -1.002806
C        2.505379    4.415352   -0.195776
C       -1.180354    3.509072   -0.696636
C        0.055785    4.135276   -0.622805
C        1.285769    3.537423   -0.272898
H        7.110826   -0.052056    1.007872
H        6.339884   -0.488962    2.541338
H        7.060614    1.105849    2.347720
H        1.151225    1.763970    2.849501
H        1.629762    3.420720    2.509421
H        2.451468    2.515493    3.790096
H        3.949281    0.744308   -2.603858
H        2.340875    1.609060   -2.279053
H       -6.703286   -0.935344   -0.270621
H       -7.153913    0.152514   -1.586306
H       -7.372235    0.654563    0.098501
H       -2.004070    1.513165    2.227079
H       -3.576694    2.136255    2.757155
H       -2.447164    3.171502    1.863903
H       -2.908843    0.728330   -3.812789
H       -1.445967    0.667217   -2.812604
H       -2.120531    2.220566   -3.268266
H        0.173266   -0.254426    1.199698
H        3.262888   -1.264409   -1.082733
H        4.163458   -2.557603   -0.222554
H        2.955392   -2.974288   -1.465513
H        1.974370   -1.579391    2.898662
H        3.586795   -2.104644    2.325483
H        2.926344   -0.522395    1.841369
H        1.464428   -4.697387    0.283304
H        2.900123   -4.397973    1.289986
H        1.275696   -4.219489    1.981826
H       -0.933750   -1.230788    3.334629
H       -1.835505   -2.745025    3.648882
H       -0.096820   -2.785816    3.258537
H       -0.805656   -4.727694    1.093044
H       -2.416629   -4.521866    1.823682
H       -2.199999   -4.343104    0.071183
H       -3.489988   -1.660537    0.198506
H       -3.807419   -2.338999    1.829320
H       -3.126955   -0.703298    1.622365
H       -0.332720   -4.765755   -1.379200
H       -0.154742   -4.495472   -3.129836
H        1.227037   -4.246841   -2.042468
H       -2.544487   -1.473035   -2.399004
H       -2.179650   -2.854470   -3.480460
H       -2.656446   -3.123008   -1.786901
H        1.555340   -1.539400   -3.146946
H        0.319618   -2.196692   -4.274350
H        0.112139   -0.602169   -3.497639
H       -5.365570    1.207028    1.510967
H       -4.940718    0.289450   -2.655281
H        5.509471    0.248873   -0.690850
H        4.544284    1.537272    3.296689
H       -3.092399    4.347815   -0.164638
H       -2.097913    5.389970   -1.200617
H       -2.934040    3.971614   -1.869163
H        3.345985    3.915190   -0.683454
H        2.318768    5.379712   -0.672952
H        2.798910    4.593444    0.843940
H        0.076358    5.198450   -0.828676
H       -1.221318   -0.456006   -0.534815
H        1.000102   -0.423251   -0.910175
 
97
1_CD_TS	(B3PW91)

SCF (B3PW91) =  	-2513.57914443
E(SCF)+ZPE(0 K)=  	-2512.751377
H(298 K)=  	-2512.699359
G(298 K)=  	-2512.831228
Lowest Frequency = -35.6185cm-1

Fe        0.008178   -1.291575   -0.037202
P        1.636359   -2.202358    1.142425
P       -1.684466   -2.396790    0.822189
P        0.223679   -2.451143   -1.882560
Al        0.037050    0.923712   -0.228733
N       -1.408185    2.164212   -0.364383
N        1.380842    2.241116   -0.103910
C        6.622058    0.151358    0.866438
C        2.369690    2.260103    2.576827
C        2.945686    1.380433   -2.300752
C       -6.855128    0.383132   -0.045853
C       -2.636360    2.008224    2.211181
C       -2.703298    1.295550   -2.776007
C        3.283833   -2.204403    0.338297
C        2.025526   -1.342450    2.716995
C        1.550184   -3.949676    1.744284
C       -1.921417   -2.165019    2.635087
C       -1.815762   -4.237609    0.687502
C       -3.350544   -1.945821    0.203760
C        0.870300   -4.181765   -1.888296
C       -1.315655   -2.696274   -2.870338
C        1.306251   -1.658152   -3.131426
C       -3.388667    1.627323    0.965531
C       -4.727365    1.231025    1.017424
C       -5.427877    0.854101   -0.132205
C       -4.751201    0.869768   -1.354559
C       -3.416532    1.269013   -1.453078
C       -2.748861    1.668688   -0.284579
C        3.447709    1.291424   -1.011941
C        4.752198    0.766388   -0.689931
C        5.261512    0.743093    0.594637
C        4.497637    1.235041    1.676869
C        3.212673    1.737779    1.438843
C        2.707036    1.741854    0.141225
C       -2.497963    4.355360   -0.665671
C        2.450183    4.427852   -0.343194
C       -1.262962    3.504041   -0.512383
C       -0.030853    4.144034   -0.520653
C        1.230744    3.546392   -0.319683
H        7.168524   -0.055626   -0.058877
H        6.536761   -0.792068    1.421427
H        7.235436    0.823996    1.477961
H        1.391377    1.764236    2.611526
H        2.167947    3.333935    2.482421
H        2.863988    2.096463    3.538686
H        3.528028    1.020520   -3.143532
H        2.012824    1.887834   -2.520621
H       -6.896386   -0.701371    0.114143
H       -7.405866    0.597757   -0.966520
H       -7.385184    0.855939    0.786314
H       -1.749917    1.375166    2.336292
H       -3.262985    1.901513    3.100212
H       -2.274679    3.041542    2.169723
H       -3.345402    0.929152   -3.580989
H       -1.802713    0.671748   -2.741822
H       -2.370542    2.306283   -3.037150
H       -0.187763   -0.228351    1.167129
H        3.546071   -1.173145    0.087104
H        4.049864   -2.623551    0.998662
H        3.252563   -2.782998   -0.587972
H        1.106464   -1.176268    3.283449
H        2.739810   -1.913185    3.319362
H        2.472311   -0.379912    2.460522
H        1.396298   -4.634187    0.907260
H        2.480349   -4.219754    2.254756
H        0.722610   -4.065027    2.449443
H       -2.038705   -1.095101    2.824447
H       -2.799260   -2.702999    3.007819
H       -1.032204   -2.508559    3.170050
H       -0.921522   -4.728639    1.071115
H       -2.688340   -4.601016    1.240141
H       -1.935121   -4.514719   -0.363175
H       -3.382434   -2.063179   -0.880732
H       -4.135478   -2.553933    0.665620
H       -3.524724   -0.895358    0.428547
H        0.240858   -4.815083   -1.258930
H        0.884953   -4.589826   -2.904091
H        1.886687   -4.202893   -1.489272
H       -1.795492   -1.725759   -3.016099
H       -1.096216   -3.147266   -3.843482
H       -2.012087   -3.343434   -2.331435
H        2.282078   -1.447638   -2.688278
H        1.408541   -2.270408   -4.033570
H        0.881239   -0.683963   -3.385102
H       -5.232137    1.206534    1.981090
H       -5.276681    0.565098   -2.257465
H        5.359274    0.380800   -1.508411
H        4.894983    1.210316    2.688579
H       -3.131152    4.287766    0.224882
H       -2.230920    5.401019   -0.823296
H       -3.110992    4.016958   -1.506599
H        3.206031    3.975190   -0.990738
H        2.201171    5.426289   -0.708341
H        2.891801    4.520756    0.653744
H       -0.039511    5.215556   -0.677698
H       -1.032793   -0.483917   -0.897155
H        1.192946   -0.450988   -0.610519
 
97
1_D	(B3PW91)

SCF (B3PW91) =  	-2513.62576988
E(SCF)+ZPE(0 K)=  	-2512.795671
H(298 K)=  	-2512.743634
G(298 K)=  	-2512.875462
Lowest Frequency = 23.8937cm-1

Fe       -0.007561   -1.273375    0.064417
Al        0.164768    0.988397   -0.430077
H        1.291546   -0.467552   -0.132039
H       -0.715439   -0.556182   -1.154661
N        1.472279    2.196302    0.525599
C        1.258326    3.470592    0.823756
C       -0.030774    4.040787    0.849653
H       -0.087466    5.078049    1.157296
C       -1.225788    3.462916    0.412358
N       -1.344253    2.208144   -0.051276
C        2.419324    4.394320    1.098592
H        2.805197    4.232364    2.110358
H        2.121820    5.440749    1.011710
H        3.241268    4.197074    0.404737
C       -2.448400    4.354932    0.418398
H       -2.901120    4.372450   -0.578556
H       -2.187137    5.374762    0.704535
H       -3.221748    3.992985    1.101122
C        2.729791    1.773880    0.002406
C        3.881143    1.512227    0.745482
C        5.004089    1.015450    0.063002
H        5.908315    0.802229    0.630677
C        4.983883    0.775250   -1.309681
C        3.803905    1.030923   -2.023376
H        3.773065    0.826656   -3.092107
C        2.656584    1.509218   -1.393396
C       -2.668060    1.716807   -0.243830
C       -3.205270    1.617202   -1.536905
C       -4.523165    1.175736   -1.684242
H       -4.944823    1.105532   -2.685170
C       -5.307925    0.816878   -0.585617
C       -4.739638    0.905672    0.688261
H       -5.330669    0.617729    1.555905
C       -3.428950    1.347039    0.881472
P        0.869525   -2.616983   -1.417498
C        2.369095   -1.970483   -2.258725
H        2.097898   -1.040113   -2.760210
H        2.777200   -2.680746   -2.985906
H        3.122780   -1.720713   -1.508923
C       -0.164821   -3.027409   -2.892035
H       -1.039350   -3.609161   -2.590123
H        0.398138   -3.596550   -3.639476
H       -0.515424   -2.088913   -3.328992
C        1.471808   -4.311567   -0.969681
H        2.278822   -4.227779   -0.237282
H        1.851947   -4.844386   -1.847920
H        0.666360   -4.893640   -0.518195
P       -1.863183   -2.381177    0.393647
C       -3.214509   -2.074847   -0.813498
H       -3.406084   -1.002870   -0.842701
H       -4.134151   -2.609638   -0.552258
H       -2.879764   -2.384242   -1.806476
C       -1.873044   -4.236112    0.387739
H       -1.568566   -4.606739   -0.594207
H       -2.873773   -4.623165    0.607531
H       -1.171722   -4.619719    1.132154
C       -2.762848   -2.094588    1.977973
H       -2.075921   -2.197579    2.821488
H       -3.601203   -2.788040    2.102438
H       -3.143231   -1.074401    1.967145
P        1.121620   -1.851259    1.830518
C        0.874408   -3.443806    2.740627
H       -0.163481   -3.526400    3.074026
H        1.532723   -3.516658    3.612906
H        1.085139   -4.277610    2.065025
C        0.954497   -0.638395    3.205745
H        1.158560    0.352085    2.791181
H        1.631119   -0.846416    4.041564
H       -0.081608   -0.646670    3.555081
C        2.955553   -1.887508    1.636217
H        3.240839   -2.690927    0.952418
H        3.464987   -2.038310    2.593925
H        3.270748   -0.941815    1.189733
H       -0.612460   -0.174572    0.969295
C       -2.368252    1.989900   -2.728876
H       -1.921988    2.982668   -2.609565
H       -1.533276    1.289461   -2.852910
H       -2.959064    1.980261   -3.648676
C       -2.831151    1.438381    2.260421
H       -2.638332    2.474318    2.560285
H       -3.494820    0.996699    3.009056
H       -1.866938    0.919463    2.286088
C       -6.705186    0.288297   -0.772702
H       -7.342341    0.520650    0.086171
H       -7.176531    0.704170   -1.668412
H       -6.695381   -0.803019   -0.886154
C        1.303361    1.643504   -2.019193
H        1.025456    2.701746   -2.139546
H        1.260099    1.166267   -3.003325
C        3.930516    1.707441    2.236738
H        4.390616    0.842864    2.726518
H        4.525626    2.588085    2.507035
H        2.928852    1.839648    2.651971
C        6.195314    0.235168   -2.025345
H        6.553960    0.937664   -2.786952
H        7.021174    0.042404   -1.334342
H        5.962989   -0.703802   -2.541417
 
11
Pyridine (B3PW91)

SCF (B3PW91) =  	-248.198687429
E(SCF)+ZPE(0 K)=  	-248.109547
H(298 K)=  	-248.104324
G(298 K)=  	-248.136953
Lowest Frequency = 382.7039cm-1

C       -1.141164   -0.722057   -0.000207
C       -1.197608    0.671972   -0.000128
C        0.000165    1.384069    0.000078
C        1.197769    0.671685    0.000202
C        1.140990   -0.722329    0.000095
N       -0.000172   -1.420402   -0.000105
H        0.000290    2.470633    0.000156
H       -2.060455   -1.306466   -0.000375
H       -2.156699    1.180835   -0.000224
H        2.156985    1.180313    0.000380
H        2.060139   -1.306962    0.000195
 
97
3a (B3PW91)

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
 
108
2_A (B3PW91)

SCF (B3PW91) =  	-2761.82805339
E(SCF)+ZPE(0 K)=  	-2760.904587
H(298 K)=  	-2760.846239
G(298 K)=  	-2760.991336
Lowest Frequency = 26.8277cm-1

Fe        0.152440   -1.118365   -0.306023
Al       -0.188594    1.045492   -0.801930
H        1.250755   -0.132913    0.109983
H       -0.841892   -0.300583    0.553710
N        1.071679    2.568442   -0.351672
C        0.752069    3.843863   -0.126978
C       -0.566861    4.322580   -0.096795
H       -0.690236    5.388045    0.052878
C       -1.736123    3.546460   -0.059280
N       -1.753223    2.227164   -0.247545
C        1.845066    4.849006    0.154413
H        2.358724    4.598156    1.088251
H        1.438876    5.857927    0.242791
H        2.608636    4.838953   -0.628507
C       -3.022499    4.273978    0.259144
H       -3.800894    4.044562   -0.474017
H       -2.867110    5.353772    0.285736
H       -3.411957    3.956790    1.231794
C        2.447562    2.214551   -0.169348
C        2.880381    1.818764    1.108055
C        4.219387    1.469069    1.284233
C        5.138588    1.520618    0.232525
C        4.684014    1.939260   -1.018167
C        3.346440    2.275872   -1.243213
C       -2.981971    1.554526    0.044538
C       -3.933663    1.324233   -0.961120
C       -5.113966    0.653027   -0.624047
C       -5.379056    0.229649    0.678133
C       -4.430849    0.509626    1.666306
C       -3.233290    1.161801    1.372758
P       -1.550136   -2.279293   -0.945043
C       -2.907550   -2.460068    0.299169
C       -1.346795   -4.075359   -1.400432
C       -2.612888   -1.823811   -2.401929
P        0.668383   -2.104379    1.515804
C        2.428442   -1.969859    2.093564
C        0.437076   -3.932245    1.808075
P        1.635819   -1.953331   -1.629498
C        2.251167   -3.697120   -1.348886
C        3.282541   -1.120046   -1.668524
C        1.393320   -2.112504   -3.475177
C       -0.172181   -1.523250    3.064318
H        4.553720    1.150372    2.269870
H        5.382987    1.983812   -1.851294
H        3.627141   -0.962596   -0.644142
H        4.029635   -1.686275   -2.236695
H        3.158088   -0.134014   -2.115517
H        2.686175   -3.766371   -0.348545
H        1.418834   -4.402188   -1.403673
H        3.013986   -3.986916   -2.081028
H        1.413974   -1.115354   -3.923250
H        2.176927   -2.718175   -3.945408
H        0.419440   -2.564403   -3.687907
H       -0.732398   -4.156329   -2.302176
H       -0.836358   -4.604541   -0.593146
H       -2.312550   -4.557404   -1.591624
H       -3.008218   -0.821404   -2.235487
H       -2.008166   -1.817911   -3.313455
H       -3.449931   -2.519580   -2.538546
H       -3.258573   -1.460613    0.558154
H       -3.745698   -3.062265   -0.070744
H       -2.503371   -2.920200    1.204918
H        2.585305   -2.414496    3.083729
H        3.086135   -2.462914    1.372536
H        2.701225   -0.912416    2.111594
H       -0.626484   -4.177083    1.732231
H        0.970546   -4.501933    1.043818
H        0.797192   -4.237775    2.797832
H        0.080017   -0.474084    3.233278
H       -1.253345   -1.586347    2.915098
H        0.117855   -2.107790    3.945783
H       -4.621810    0.198642    2.691613
H       -5.849345    0.465495   -1.404262
C       -0.557915    0.768295   -3.742505
C       -0.788127    0.990386   -5.095627
C       -0.886633    2.304216   -5.546904
C       -0.750387    3.344880   -4.627957
C       -0.519700    3.034244   -3.293194
N       -0.425146    1.767566   -2.862438
H       -1.067377    2.516678   -6.596763
H       -0.475538   -0.217512   -3.287309
H       -0.889508    0.148475   -5.772525
H       -0.822854    4.382201   -4.937806
H       -0.416565    3.805234   -2.535795
C        1.897965    1.761838    2.242146
H        1.105852    1.046734    1.991463
H        2.377933    1.443638    3.171443
H        1.415043    2.729763    2.416562
C        2.873895    2.656026   -2.619411
H        2.225600    1.874821   -3.032007
H        2.280126    3.575562   -2.613457
H        3.716099    2.794423   -3.302505
C        6.568923    1.095097    0.434823
H        7.242392    1.600778   -0.263963
H        6.912494    1.307303    1.452075
H        6.680110    0.015890    0.272158
C       -3.721329    1.815686   -2.368496
H       -3.269486    2.811151   -2.387557
H       -3.045304    1.161456   -2.926599
H       -4.668345    1.854897   -2.913443
C       -2.224526    1.457236    2.445408
H       -2.078936    2.534998    2.583469
H       -2.526713    1.027372    3.403692
H       -1.255887    1.034516    2.164536
C       -6.627595   -0.544247    1.006357
H       -7.430476   -0.338468    0.292057
H       -6.430457   -1.623044    0.977428
H       -6.995428   -0.308466    2.009978
 
108
2_AB_TS (B3PW91)

SCF (B3PW91) =  	-2761.79744789
E(SCF)+ZPE(0 K)=  	-2760.880283
H(298 K)=  	-2760.822043
G(298 K)=  	-2760.967822
Lowest Frequency = -1208.5598cm-1

Fe       -1.047862   -0.435833    0.655208
Al        0.875166    0.519902   -0.077896
H       -0.865675    1.104053    0.452425
H       -0.351673   -0.712794   -0.734394
N        1.027669    2.187289   -1.159138
C        2.164710    2.625298   -1.709935
C        3.302983    1.824769   -1.864430
H        4.175673    2.299875   -2.295317
C        3.362556    0.429962   -1.698306
N        2.400296   -0.279118   -1.108668
C        2.242816    4.041318   -2.230371
H        1.644109    4.160242   -3.138399
H        3.273426    4.313611   -2.464637
H        1.842753    4.749402   -1.499228
C        4.564871   -0.275185   -2.279285
H        5.052373   -0.911678   -1.535385
H        5.291699    0.440634   -2.666207
H        4.256896   -0.934573   -3.097632
C       -0.135662    2.995008   -1.352905
C       -0.819734    2.922823   -2.578170
C       -1.962052    3.707163   -2.756328
C       -2.432244    4.560426   -1.756187
C       -1.717705    4.627401   -0.556582
C       -0.573527    3.859063   -0.335738
C        2.512759   -1.703491   -1.188153
C        3.219983   -2.421044   -0.210307
C        3.339942   -3.807104   -0.356166
C        2.777196   -4.491179   -1.433765
C        2.086438   -3.748913   -2.394451
C        1.938693   -2.365019   -2.287987
P       -0.991161   -2.575886    0.958581
C       -0.993592   -3.619735   -0.564458
C       -2.371014   -3.442854    1.859080
C        0.434329   -3.324906    1.865345
P       -2.865916   -0.220098   -0.502199
C       -3.694140    1.432087   -0.438322
C       -4.361878   -1.310456   -0.314647
P       -1.804389    0.051055    2.625050
C       -3.606744   -0.137574    3.045764
C       -1.556456    1.802327    3.147240
C       -1.132752   -0.792201    4.138188
C       -2.687273   -0.376029   -2.335682
H       -2.501912    3.641973   -3.699086
H       -2.061307    5.295039    0.231287
H       -1.975449    2.460226    2.382001
H       -2.011895    2.016786    4.120291
H       -0.479619    1.980445    3.204981
H       -4.217966    0.462660    2.367609
H       -3.893959   -1.185630    2.926924
H       -3.813202    0.172740    4.076219
H       -0.044345   -0.748476    4.098498
H       -1.487892   -0.310947    5.055542
H       -1.436863   -1.841132    4.153546
H       -2.409115   -3.120917    2.902060
H       -3.326272   -3.191912    1.394438
H       -2.235494   -4.529980    1.837480
H        1.327300   -3.197176    1.252073
H        0.580862   -2.778797    2.800457
H        0.291601   -4.391689    2.073571
H       -0.147785   -3.323920   -1.185157
H       -0.924551   -4.690080   -0.339528
H       -1.915519   -3.425100   -1.120544
H       -4.562826    1.497209   -1.104260
H       -4.007902    1.649774    0.585819
H       -2.953670    2.180197   -0.724168
H       -4.091559   -2.339277   -0.571069
H       -4.715875   -1.296645    0.718449
H       -5.176761   -0.989746   -0.974314
H       -1.970446    0.375675   -2.664740
H       -2.278537   -1.363073   -2.568723
H       -3.634982   -0.232895   -2.868318
H        1.638139   -4.261108   -3.243639
H        3.885643   -4.365510    0.402084
C        1.632820    0.356209    2.584354
C        2.373732    0.473263    3.772830
C        3.506713    1.277998    3.838664
C        3.890516    2.002894    2.706037
C        3.125282    1.877096    1.558415
N        2.049147    1.071667    1.513113
H        4.090026    1.350711    4.755223
H        0.454938   -0.278032    1.896247
H        2.060939   -0.082059    4.655494
H        4.760903    2.650950    2.713834
H        3.372814    2.411682    0.646258
C       -0.306004    2.045663   -3.688017
H       -1.086301    1.840605   -4.425747
H        0.530515    2.518322   -4.217787
H        0.071997    1.097492   -3.299048
C        0.208132    3.970324    0.940968
H        0.308257    2.992842    1.417002
H        1.226093    4.333233    0.756346
H       -0.275235    4.650143    1.647067
C       -3.703420    5.344885   -1.942611
H       -4.566922    4.769623   -1.586292
H       -3.683533    6.284110   -1.381269
H       -3.880854    5.581198   -2.996224
C        3.819610   -1.733335    0.984675
H        4.240918   -0.756204    0.734572
H        3.052736   -1.549780    1.744722
H        4.602988   -2.346642    1.438056
C        1.156560   -1.590247   -3.310576
H        0.838726   -2.231212   -4.137053
H        0.263110   -1.160936   -2.842552
H        1.734395   -0.756019   -3.722557
C        2.875728   -5.989723   -1.539935
H        2.921159   -6.316970   -2.583343
H        3.761069   -6.373092   -1.023859
H        1.999389   -6.469197   -1.086580
 
108
2_B (B3PW91)

SCF (B3PW91) =  	-2761.82668511
E(SCF)+ZPE(0 K)=  	-2760.905093
H(298 K)=  	-2760.847443
G(298 K)=  	-2760.990024
Lowest Frequency = 26.2889cm-1

Fe        0.100065    1.453520    0.239245
Al       -0.069914   -0.836253    0.329211
H        1.237263    0.463223    0.662147
H       -0.110094    0.605506   -1.057694
N        1.349096   -2.011294   -0.420299
C        1.131920   -3.303396   -0.703759
C       -0.144140   -3.864921   -0.802800
H       -0.188669   -4.931632   -0.983925
C       -1.362866   -3.166438   -0.883336
N       -1.493447   -1.872434   -0.590987
C        2.309226   -4.219979   -0.942232
H        2.801041   -3.997407   -1.893981
H        1.991817   -5.263967   -0.957899
H        3.065705   -4.087474   -0.162863
C       -2.551644   -3.941183   -1.400039
H       -3.413697   -3.842551   -0.735021
H       -2.309477   -4.998606   -1.514979
H       -2.863212   -3.548861   -2.373924
C        2.658649   -1.514721   -0.710968
C        2.986561   -1.249930   -2.053312
C        4.273055   -0.803296   -2.362627
C        5.244586   -0.620476   -1.377019
C        4.895164   -0.898864   -0.054177
C        3.615826   -1.335707    0.302048
C       -2.746947   -1.266943   -0.934985
C       -3.817604   -1.281938   -0.023690
C       -5.044340   -0.747739   -0.430893
C       -5.225552   -0.179507   -1.693054
C       -4.139296   -0.168302   -2.570923
C       -2.902790   -0.713842   -2.217473
P       -1.584978    2.720014   -0.355781
C       -1.911337    2.919381   -2.161038
C       -1.691636    4.495312    0.172261
C       -3.235582    2.168223    0.222133
P        1.663463    2.530918   -0.846577
C        3.380360    2.327275   -0.216370
C        1.630109    4.373341   -1.057267
P        0.395231    2.306522    2.245380
C        1.077378    4.008849    2.513001
C        1.559646    1.350722    3.301721
C       -1.082691    2.343731    3.335586
C        1.894968    2.071976   -2.614482
H        4.518612   -0.589260   -3.401127
H        5.636531   -0.762603    0.730809
H        2.524087    1.276271    2.793032
H        1.690229    1.810922    4.287091
H        1.142114    0.348350    3.420144
H        2.082158    4.079805    2.087197
H        0.443653    4.752964    2.025741
H        1.134620    4.238688    3.582335
H       -1.460515    1.310516    3.320448
H       -0.826594    2.650589    4.355463
H       -1.837346    3.025309    2.934727
H       -1.762039    4.544127    1.261881
H       -0.810079    5.056316   -0.139433
H       -2.583673    4.968497   -0.251965
H       -3.445255    1.199256   -0.223978
H       -3.207225    2.035627    1.305668
H       -4.025735    2.875876   -0.050498
H       -2.067823    1.928621   -2.589940
H       -2.796255    3.537132   -2.347623
H       -1.045648    3.377058   -2.647085
H        4.116302    2.845962   -0.840124
H        3.438472    2.710222    0.806125
H        3.605675    1.260763   -0.191022
H        0.767751    4.659172   -1.665584
H        1.552238    4.870672   -0.089031
H        2.538296    4.718947   -1.562554
H        2.250492    1.044147   -2.649216
H        0.930787    2.122563   -3.125584
H        2.620172    2.720818   -3.117431
H       -4.256921    0.267178   -3.561408
H       -5.875782   -0.760506    0.270994
C       -1.027677   -1.017553    3.013863
C       -1.183787   -1.633186    4.283623
C       -0.622754   -2.854323    4.624199
C        0.136013   -3.530569    3.662057
C        0.298460   -2.927947    2.431295
N       -0.244709   -1.724404    2.124807
H       -0.765351   -3.289193    5.613090
H       -1.000470    0.614167    0.953566
H       -1.783359   -1.108208    5.027486
H        0.593174   -4.494777    3.861136
H        0.884309   -3.409348    1.658936
C       -3.641329   -1.823770    1.362069
H       -3.156894   -2.805718    1.365041
H       -2.976189   -1.165927    1.946368
H       -4.600618   -1.907530    1.879933
C       -1.757532   -0.720983   -3.190100
H       -1.368422   -1.732272   -3.351120
H       -2.055539   -0.309529   -4.158321
H       -0.930242   -0.122115   -2.792648
C       -6.538771    0.448075   -2.077762
H       -7.380689   -0.046500   -1.583792
H       -6.564460    1.504979   -1.784561
H       -6.704822    0.405372   -3.158586
C        3.290482   -1.634302    1.736344
H        2.382114   -1.116215    2.050667
H        3.114450   -2.703756    1.894822
H        4.105555   -1.327410    2.396848
C        1.958740   -1.453365   -3.133059
H        2.291836   -1.026653   -4.082844
H        1.743824   -2.515306   -3.300264
H        1.012546   -0.987546   -2.848854
C        6.609811   -0.087846   -1.720829
H        7.374584   -0.470414   -1.037995
H        6.900846   -0.353386   -2.741621
H        6.627965    1.006818   -1.649645
 
108
2_BC_TS (B3PW91)

SCF (B3PW91) =  	-2761.81816956
E(SCF)+ZPE(0 K)=  	-2760.897094
H(298 K)=  	-2760.839884
G(298 K)=  	-2760.981249
Lowest Frequency = -81.8233cm-1

Fe        0.610916    1.204672   -0.084959
Al       -0.564434   -0.816038    0.203193
H        1.128809   -0.247714   -0.314173
H       -0.418322    0.997198   -1.187777
N        0.019367   -2.623229   -0.414696
C       -0.849335   -3.574806   -0.751241
C       -2.223714   -3.344277   -0.933620
H       -2.830301   -4.219232   -1.133011
C       -2.857778   -2.104239   -1.098582
N       -2.264302   -0.930860   -0.862978
C       -0.350021   -4.974480   -1.020404
H        0.412094   -4.958404   -1.806368
H       -1.163244   -5.629741   -1.335763
H        0.123506   -5.404949   -0.133754
C       -4.271958   -2.129871   -1.632645
H       -4.931803   -1.490739   -1.039323
H       -4.671235   -3.145497   -1.637772
H       -4.304425   -1.742676   -2.656287
C        1.414185   -2.943536   -0.438470
C        2.138121   -2.620337   -1.602402
C        3.508597   -2.868148   -1.646405
C        4.185719   -3.432439   -0.560410
C        3.437577   -3.787174    0.559010
C        2.056835   -3.568060    0.640720
C       -2.929202    0.236833   -1.350227
C       -3.772421    0.988824   -0.518293
C       -4.409164    2.116405   -1.047152
C       -4.234907    2.511746   -2.373728
C       -3.397827    1.738562   -3.183224
C       -2.740729    0.609402   -2.693605
P       -0.290214    3.175998    0.170898
C       -1.057674    3.940425   -1.320188
C        0.665100    4.625641    0.827416
C       -1.711402    3.259991    1.338331
P        1.976702    1.747735   -1.696549
C        3.524036    0.757806   -1.870225
C        2.736142    3.438426   -1.804086
P        2.060994    1.243654    1.578796
C        3.480694    2.437659    1.622206
C        2.965689   -0.333086    1.837952
C        1.364030    1.545635    3.257127
C        1.307181    1.665407   -3.415591
H        4.061572   -2.615152   -2.549395
H        3.936198   -4.258581    1.404383
H        3.475814   -0.614809    0.913335
H        3.683343   -0.272647    2.663804
H        2.190316   -1.076706    2.046932
H        4.147767    2.257364    0.775203
H        3.119195    3.466557    1.561766
H        4.057440    2.317820    2.545831
H        0.587249    0.792751    3.409295
H        2.124885    1.463612    4.041138
H        0.912582    2.541163    3.295569
H        0.982683    4.410730    1.851418
H        1.554971    4.815482    0.225845
H        0.044078    5.527948    0.838741
H       -2.523416    2.667273    0.920724
H       -1.414717    2.821480    2.294052
H       -2.055745    4.288860    1.488430
H       -1.756098    3.213132   -1.738175
H       -1.585367    4.870116   -1.081102
H       -0.290560    4.148746   -2.070629
H        4.057414    0.987496   -2.798944
H        4.180259    0.972405   -1.022544
H        3.278898   -0.302818   -1.830428
H        1.959882    4.192705   -1.954103
H        3.269032    3.669473   -0.879782
H        3.438827    3.493623   -2.642374
H        1.069359    0.631999   -3.667934
H        0.377385    2.238313   -3.449834
H        2.018274    2.059250   -4.149938
H       -3.244611    2.027110   -4.221567
H       -5.058812    2.701212   -0.398515
C       -0.208202   -1.415130    2.572420
C       -0.291891   -1.879548    3.907545
C       -1.449837   -2.443863    4.424956
C       -2.573212   -2.593356    3.598644
C       -2.487360   -2.124711    2.301392
N       -1.361918   -1.540621    1.847256
H       -1.493214   -2.783714    5.458945
H       -0.490032    0.826459    0.958549
H        0.588696   -1.796057    4.544088
H       -3.486825   -3.056356    3.958025
H       -3.310731   -2.207931    1.599469
C       -4.013530    0.576398    0.907225
H       -4.551797   -0.376280    0.960508
H       -3.073481    0.438038    1.447950
H       -4.609514    1.323590    1.438224
C       -1.840773   -0.209949   -3.570887
H       -2.243150   -1.214496   -3.746999
H       -1.681287    0.269405   -4.540120
H       -0.875500   -0.340861   -3.077588
C       -4.880760    3.764304   -2.902969
H       -4.203708    4.621697   -2.800828
H       -5.129459    3.671574   -3.964795
H       -5.798422    4.006152   -2.358333
C        1.322310   -4.057691    1.858316
H        0.251083   -3.867896    1.799599
H        1.482779   -5.135357    1.986800
H        1.687766   -3.559851    2.760402
C        1.414249   -2.022055   -2.772210
H        2.094627   -1.809644   -3.601286
H        0.616905   -2.679827   -3.135387
H        0.934399   -1.089211   -2.460658
C        5.677050   -3.636288   -0.604039
H        6.001138   -4.395695    0.113675
H        6.011122   -3.945370   -1.599886
H        6.206144   -2.706937   -0.359478
 
108
2_C (B3PW91)

SCF (B3PW91) =  	-2761.86037088
E(SCF)+ZPE(0 K)=  	-2760.938589
H(298 K)=  	-2760.880703
G(298 K)=  	-2761.024245
Lowest Frequency = 24.4102cm-1

Fe        0.070751    1.456219    0.228277
Al       -0.054580   -0.865614    0.347135
H        1.222389    0.476577    0.625441
H       -1.025797    0.612436    0.944036
N        1.370762   -2.020054   -0.455194
C        1.153274   -3.313661   -0.714102
C       -0.125066   -3.875611   -0.815702
H       -0.169778   -4.944524   -0.984304
C       -1.340161   -3.175520   -0.918037
N       -1.468705   -1.877804   -0.643400
C        2.329558   -4.234918   -0.942889
H        2.822019   -4.020786   -1.896450
H        2.011021   -5.278776   -0.950544
H        3.085698   -4.097844   -0.164160
C       -2.531201   -3.954512   -1.424633
H       -3.382828   -3.865938   -0.743954
H       -2.285336   -5.009902   -1.550594
H       -2.862640   -3.557172   -2.389857
C        2.679433   -1.525069   -0.735267
C        3.019984   -1.251416   -2.072094
C        4.304374   -0.785571   -2.362800
H        4.560254   -0.561725   -3.396834
C        5.261702   -0.598326   -1.364118
C        4.902311   -0.894253   -0.047053
H        5.634819   -0.759801    0.746670
C        3.624012   -1.347523    0.290016
C       -2.722690   -1.275499   -0.970814
C       -3.778129   -1.284563   -0.042339
C       -5.015674   -0.764104   -0.432737
H       -5.836111   -0.776795    0.282223
C       -5.219628   -0.204414   -1.695557
C       -4.144256   -0.184487   -2.586896
H       -4.278404    0.250173   -3.575759
C       -2.899360   -0.720824   -2.249961
P        0.401556    2.308002    2.221947
C        1.610705    1.385433    3.258659
H        1.227041    0.371922    3.388131
H        1.752111    1.853365    4.239011
H        2.565382    1.335086    2.729026
C       -1.052696    2.327409    3.350816
H       -1.824378    2.995614    2.959874
H       -0.780234    2.648266    4.362170
H       -1.429869    1.300404    3.361878
C        1.050108    4.025804    2.480618
H        2.047032    4.113416    2.039728
H        1.119960    4.260190    3.548338
H        0.396703    4.756610    1.999548
P       -1.613844    2.719413   -0.368163
C       -3.266204    2.173948    0.213116
H       -3.465138    1.188620   -0.201117
H       -4.059338    2.866394   -0.088699
H       -3.246409    2.081988    1.301426
C       -1.724622    4.496963    0.154051
H       -1.799920    4.547326    1.243554
H       -2.614628    4.970059   -0.274695
H       -0.841354    5.057334   -0.154297
C       -1.943924    2.911408   -2.173829
H       -1.079423    3.367007   -2.663753
H       -2.829410    3.527894   -2.362139
H       -2.099832    1.918111   -2.596971
P        1.622430    2.521796   -0.883770
C        1.590268    4.362821   -1.108806
H        0.721939    4.647092   -1.709248
H        2.493720    4.703643   -1.625717
H        1.523402    4.866148   -0.142594
C        1.838984    2.042799   -2.647776
H        2.194764    1.014809   -2.670373
H        2.559903    2.685082   -3.165127
H        0.870551    2.084976   -3.151452
C        3.344572    2.322669   -0.266036
H        3.415181    2.729093    0.746695
H        4.076612    2.823548   -0.908600
H        3.564885    1.255694   -0.219096
H       -0.157049    0.603574   -1.054458
C       -0.232217   -1.748694    2.192149
C        0.206473   -3.043919    2.532418
C        0.005855   -3.567539    3.806693
H        0.706162   -3.647566    1.781988
C       -1.044115   -1.506958    4.369143
C       -0.634954   -2.779269    4.759916
H        0.344190   -4.571416    4.055628
H       -1.547992   -0.851338    5.081038
H       -0.813401   -3.134325    5.771113
N       -0.860977   -1.007155    3.142811
C       -3.571302   -1.800143    1.352610
H       -3.008771   -2.738262    1.370948
H       -2.976431   -1.086452    1.934071
H       -4.526121   -1.952836    1.863149
C       -1.761337   -0.718760   -3.230938
H       -1.383627   -1.730672   -3.414134
H       -2.061050   -0.284426   -4.188712
H       -0.926020   -0.137285   -2.824093
C       -6.543474    0.410057   -2.065112
H       -6.726413    0.355552   -3.142687
H       -7.373855   -0.085949   -1.553311
H       -6.572861    1.469713   -1.782131
C        3.274189   -1.667588    1.713655
H        2.400781   -1.097677    2.038912
H        3.009155   -2.723029    1.835558
H        4.105530   -1.442283    2.386835
C        2.008266   -1.472416   -3.164075
H        2.336185   -1.024937   -4.106256
H        1.831313   -2.539334   -3.344647
H        1.043332   -1.043396   -2.883741
C        6.624130   -0.045773   -1.687875
H        7.387370   -0.431393   -1.004872
H        6.926667   -0.292071   -2.710209
H        6.630910    1.047812   -1.599181

 
