B3PW91-1a.log

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

SCF (B3PW91) =  	-2434.98484183
E(SCF)+ZPE(0 K)=  	-2434.207216
H(298 K)=  	-2434.158071
G(298 K)=  	-2434.283110
Lowest Frequency = 16.4519 cm-1

Fe       -0.124346    1.301060   -0.163907
Al        0.104255   -0.901850   -0.359544
H       -1.316024    0.409418    0.234765
H        0.772945    0.484557    0.831079
N       -1.235810   -2.339043    0.021868
C       -1.007446   -3.626066    0.304796
C        0.274605   -4.172938    0.429037
H        0.331716   -5.234434    0.634821
C        1.487409   -3.475752    0.388303
N        1.572100   -2.164304    0.143069
C       -2.175355   -4.555604    0.534913
H       -2.776165   -4.212842    1.383451
H       -1.834230   -5.571916    0.737212
H       -2.845562   -4.573780   -0.329256
C        2.744450   -4.264846    0.667564
H        3.471962   -4.145664   -0.140627
H        2.522674   -5.326165    0.788653
H        3.233313   -3.904703    1.578389
C       -2.605020   -1.923086   -0.014395
C       -3.195595   -1.424045    1.159003
C       -4.533024   -1.023501    1.112555
C       -5.270100   -1.131948   -0.065047
C       -4.669237   -1.631741   -1.216665
C       -3.327155   -2.022565   -1.213382
C        2.874917   -1.579198    0.233333
C        3.676723   -1.500498   -0.917386
C        4.960651   -0.958639   -0.799536
C        5.437119   -0.512061    0.429563
C        4.627005   -0.594119    1.559557
C        3.333812   -1.118914    1.480159
P        1.689148    2.355728   -0.746346
C        2.988652    2.491180    0.556828
C        1.627583    4.136296   -1.277834
C        2.713577    1.713198   -2.143671
P       -0.767734    2.429379    1.536511
C       -2.580830    2.408902    1.911523
C       -0.457889    4.250818    1.727567
P       -1.412699    2.098477   -1.714228
C       -1.971537    3.872872   -1.651244
C       -3.060226    1.301921   -1.916606
C       -0.847206    2.059268   -3.480238
C       -0.106262    1.878064    3.174348
H       -4.999675   -0.630444    2.012625
H       -5.239109   -1.703658   -2.139720
H       -3.541524    1.209324   -0.940570
H       -3.707262    1.854332   -2.607110
H       -2.905396    0.292216   -2.295919
H       -2.571218    4.029665   -0.750495
H       -1.107728    4.538843   -1.602179
H       -2.578583    4.136870   -2.524501
H       -0.566775    1.031455   -3.723929
H       -1.625990    2.407790   -4.168640
H        0.038204    2.689074   -3.602325
H        1.082100    4.222339   -2.221482
H        1.109164    4.736643   -0.527742
H        2.636026    4.538840   -1.424022
H        3.088912    0.730995   -1.857985
H        2.079001    1.595131   -3.024786
H        3.559495    2.370721   -2.378201
H        3.257547    1.482161    0.872622
H        3.883637    3.015313    0.203461
H        2.574853    3.021332    1.419528
H       -2.821825    2.924656    2.848111
H       -3.124884    2.884133    1.090878
H       -2.909630    1.368806    1.961419
H        0.620230    4.434915    1.739917
H       -0.886938    4.786818    0.877472
H       -0.892446    4.643042    2.654147
H       -0.371735    0.829682    3.328776
H        0.984613    1.945247    3.146173
H       -0.492724    2.477272    4.006985
H        4.994417   -0.236674    2.518351
H        5.587898   -0.888179   -1.684685
C        3.151920   -1.995318   -2.237158
H        2.929622   -3.068090   -2.207488
H        2.213728   -1.487153   -2.492901
H        3.871165   -1.816800   -3.040580
C        2.442583   -1.188330    2.688120
H        2.116908   -2.212967    2.898921
H        2.949618   -0.801071    3.575680
H        1.538453   -0.593801    2.516478
C       -2.386754   -1.334659    2.421467
H       -1.499455   -0.715092    2.249694
H       -2.967185   -0.894814    3.236743
H       -2.030817   -2.318928    2.746302
C       -2.649317   -2.510306   -2.464390
H       -1.785701   -1.876617   -2.703310
H       -2.262853   -3.529553   -2.353335
H       -3.333528   -2.495965   -3.316699
H        6.437377   -0.095180    0.506606
H       -6.311339   -0.822332   -0.085317
 
B3PW91-2a.log

SCF (B3PW91) =  	-5160.05360552
E(SCF)+ZPE(0 K)=  	-5158.341723
H(298 K)=  	-5158.232271
G(298 K)=  	-5158.480693
Lowest Frequency = 12.1987 cm-1

Fe        5.922598    1.964009    3.997003
Al        4.096934    3.389695    4.106668
H        5.926652    3.463065    4.413841
H        4.519546    1.649652    4.597125
H        5.206205    2.381750    2.679650
N        2.427463    3.014651    3.127843
C        1.525128    3.966392    2.872689
C        1.790903    5.337467    2.995882
H        0.958695    6.006775    2.815158
C        3.046710    5.936003    3.164480
N        4.155664    5.246594    3.437959
C        0.155503    3.579614    2.367941
H        0.231147    3.084553    1.394098
H       -0.484510    4.456996    2.262180
H       -0.328510    2.867894    3.042821
C        3.133089    7.432205    2.979642
H        3.607272    7.897130    3.848825
H        2.142885    7.869879    2.842714
H        3.746314    7.687765    2.110263
C        2.074972    1.681351    2.748037
C        2.381012    1.243658    1.447779
C        1.973893   -0.032999    1.052552
H        2.213494   -0.372598    0.046547
C        1.258391   -0.874626    1.907596
C        0.976609   -0.415886    3.196044
H        0.438789   -1.063729    3.885544
C        1.391672    0.841857    3.643800
C        3.127902    2.145718    0.506193
H        2.622268    3.109292    0.380543
H        3.244020    1.685170   -0.478760
H        4.121560    2.361830    0.915062
C        0.856314   -2.259238    1.474114
H        0.688695   -2.310631    0.393908
H       -0.058585   -2.587803    1.976583
H        1.640876   -2.986467    1.717827
C        1.126584    1.277836    5.054836
H        2.061444    1.466782    5.591364
H        0.561192    0.518804    5.599669
H        0.570120    2.218243    5.097043
C        5.402039    5.928103    3.286997
C        6.061131    6.502245    4.386686
C        7.273802    7.163504    4.162767
H        7.788617    7.607488    5.012928
C        7.844742    7.263783    2.892827
C        7.160630    6.691224    1.817621
H        7.584479    6.758126    0.817256
C        5.945527    6.027092    1.993203
C        5.463356    6.459392    5.764378
H        4.694671    7.233461    5.881661
H        6.224142    6.634807    6.529059
H        4.973619    5.503442    5.963996
C        9.184585    7.921228    2.695426
H        9.994404    7.186848    2.789463
H        9.364432    8.701159    3.441586
H        9.269272    8.373786    1.702603
C        5.203832    5.432733    0.826337
H        4.935419    4.393107    1.032935
H        5.803552    5.469168   -0.087199
H        4.263347    5.961350    0.632339
P        6.645338    1.653152    6.041722
C        5.567772    0.612252    7.115980
H        4.547891    0.994544    7.033957
H        5.884602    0.634751    8.163935
H        5.580413   -0.421033    6.757671
C        6.751418    3.184622    7.050712
H        7.365017    3.918833    6.523451
H        7.169699    2.990386    8.043394
H        5.745770    3.593362    7.154262
C        8.304586    0.927649    6.436041
H        8.420880   -0.052465    5.969615
H        8.438431    0.826459    7.518442
H        9.087597    1.586775    6.050590
P        7.816982    2.470781    3.032059
C        8.749492    3.876709    3.768255
H        8.076481    4.732351    3.836371
H        9.629023    4.144514    3.173034
H        9.069180    3.610904    4.779713
C        9.196638    1.241592    2.873817
H        9.454895    0.826634    3.850146
H       10.085408    1.713752    2.441776
H        8.888479    0.422239    2.218660
C        7.737086    3.009341    1.272956
H        7.152579    2.286195    0.699808
H        8.734076    3.118712    0.832726
H        7.226721    3.969879    1.240963
P        5.822566   -0.122234    3.346225
C        7.064169   -1.378065    3.914652
H        8.085711   -1.059332    3.706897
H        6.885500   -2.344682    3.431467
H        6.957622   -1.509810    4.995250
C        5.843582   -0.437866    1.528294
H        5.001171    0.099731    1.087980
H        5.755670   -1.504604    1.296122
H        6.768387   -0.049568    1.093552
C        4.307970   -1.042886    3.817175
H        4.182129   -0.992115    4.901232
H        4.345864   -2.089192    3.495565
H        3.453797   -0.551635    3.358984
N        3.462938    3.729655    5.841493
C        3.253356    3.507098    7.011350
C        3.018873    3.273378    8.296081
H        3.541363    2.392416    8.679778
Fe        0.676508    6.117534    9.268724
Al        2.041081    4.271765    9.699477
H        0.313401    4.617537    9.060513
H        2.155431    5.933030    8.816484
H        1.116519    5.784095   10.717125
N        3.498258    4.414188   11.078432
C        4.048181    3.319429   11.603207
C        3.476016    2.039264   11.497280
H        4.064651    1.214653   11.881114
C        2.145348    1.752045   11.158815
N        1.306647    2.660951   10.660298
C        5.318983    3.432160   12.413956
H        5.142346    4.042037   13.306679
H        5.669986    2.449152   12.732081
H        6.115091    3.929427   11.852647
C        1.650080    0.350235   11.430465
H        1.149324   -0.056385   10.546853
H        2.473485   -0.310689   11.707233
H        0.913892    0.340756   12.240540
C        4.116570    5.662237   11.392098
C        3.670740    6.392146   12.506418
C        4.315853    7.587994   12.833557
H        3.964599    8.154789   13.694034
C        5.401384    8.065808   12.096697
C        5.826291    7.318369   10.996070
H        6.661024    7.678679   10.397640
C        5.190187    6.133859   10.615393
C        2.521934    5.880827   13.327627
H        2.716443    4.871186   13.705455
H        2.316567    6.535236   14.179469
H        1.623445    5.819264   12.702850
C        6.058576    9.375315   12.443416
H        5.981126    9.594682   13.512789
H        7.118766    9.377479   12.171730
H        5.583019   10.204620   11.904832
C        5.622835    5.387330    9.388747
H        4.827419    5.387015    8.636503
H        6.525021    5.823397    8.951874
H        5.813123    4.331506    9.598452
C       -0.083301    2.348311   10.692131
C       -0.750968    1.829991    9.569689
C       -2.114938    1.535792    9.680194
H       -2.631666    1.136679    8.808826
C       -2.832102    1.750293   10.857609
C       -2.141309    2.256612   11.961291
H       -2.675860    2.429337   12.893782
C       -0.778383    2.549667   11.900846
C       -0.025475    1.535889    8.287907
H        0.339737    0.500069    8.279898
H       -0.692872    1.650691    7.429582
H        0.848254    2.179260    8.143920
C       -4.314632    1.495596   10.920723
H       -4.875995    2.393344   10.632486
H       -4.614606    0.692575   10.240339
H       -4.634358    1.222415   11.931179
C       -0.039156    3.052449   13.111145
H        0.607094    3.891898   12.845921
H       -0.729914    3.366328   13.898715
H        0.617672    2.280156   13.529614
P        0.286009    6.271567    7.128097
C        1.663057    6.934577    6.103729
H        2.484710    6.215391    6.140196
H        1.355153    7.065647    5.065034
H        2.007242    7.889579    6.506975
C       -0.013347    4.667646    6.280977
H       -0.910055    4.207537    6.704405
H       -0.118173    4.790441    5.198306
H        0.837097    4.017562    6.489397
C       -1.130324    7.245061    6.429712
H       -1.057178    8.292487    6.730536
H       -1.141508    7.187845    5.335662
H       -2.074388    6.844475    6.808980
P       -1.362994    6.277663   10.026937
C       -2.574591    5.055761    9.375251
H       -2.176439    4.057145    9.556043
H       -3.557329    5.153422    9.849064
H       -2.680364    5.188172    8.295017
C       -2.368368    7.825963    9.833953
H       -2.426274    8.112092    8.781722
H       -3.383253    7.678942   10.218942
H       -1.904102    8.645249   10.389185
C       -1.584213    6.030969   11.837794
H       -0.920433    6.711542   12.376125
H       -2.620815    6.189676   12.154740
H       -1.290030    5.008611   12.068559
P        1.274836    8.183435    9.643285
C        0.520283    9.591142    8.696460
H       -0.565760    9.595496    8.799711
H        0.915798   10.551618    9.044431
H        0.762791    9.481710    7.635872
C        1.083589    8.832413   11.360852
H        1.658317    8.187645   12.027613
H        1.445721    9.862201   11.451175
H        0.033045    8.793806   11.659886
C        3.042701    8.580607    9.348153
H        3.309984    8.294132    8.328325
H        3.260569    9.642308    9.507414
H        3.641837    7.979914   10.028934
 
B3PW91-2b.log

SCF (B3PW91) =  	-5002.81378121
E(SCF)+ZPE(0 K)=  	-5001.211442
H(298 K)=  	-5001.109676
G(298 K)=  	-5001.340094
Lowest Frequency = 10.7099 cm-1

Fe        5.938608    1.966345    4.001736
Al        4.112297    3.387670    4.112041
H        5.940929    3.466520    4.417119
H        4.536540    1.649769    4.604480
H        5.220059    2.380791    2.683941
N        2.440506    3.000968    3.140952
C        1.532279    3.949860    2.894552
C        1.795925    5.321737    3.010482
H        0.959658    5.987720    2.836629
C        3.050870    5.925715    3.164542
N        4.164893    5.241792    3.432466
C        0.156044    3.558520    2.412002
H        0.217005    3.053674    1.442226
H       -0.485473    4.434844    2.307125
H       -0.317799    2.853985    3.101726
C        3.129181    7.421054    2.969527
H        3.607149    7.894492    3.832039
H        2.136125    7.853200    2.836287
H        3.734969    7.673352    2.093985
C        2.084494    1.667444    2.765270
C        2.374687    1.236201    1.457915
C        1.950895   -0.035128    1.059126
H        2.171906   -0.373816    0.049780
C        1.238635   -0.855721    1.930273
C        0.979044   -0.423514    3.227829
H        0.447713   -1.072049    3.919950
C        1.414065    0.829464    3.673768
C        3.118781    2.139657    0.515714
H        2.613734    3.104088    0.394298
H        3.229776    1.681168   -0.470737
H        4.114405    2.353666    0.920618
C        1.187408    1.260434    5.092688
H        2.137944    1.392375    5.619213
H        0.591597    0.523474    5.635263
H        0.682220    2.227697    5.154662
C        5.405304    5.931542    3.269635
C        6.061803    6.517963    4.365817
C        7.260364    7.203107    4.130638
H        7.775241    7.661460    4.971684
C        7.797293    7.303579    2.850655
C        7.135820    6.713885    1.776119
H        7.551486    6.784898    0.773812
C        5.934906    6.026622    1.968542
C        5.473972    6.465696    5.747366
H        4.699383    7.232795    5.871750
H        6.238962    6.646765    6.506617
H        4.993875    5.505263    5.948903
C        5.191948    5.407943    0.815475
H        4.941615    4.366811    1.036023
H        5.783211    5.443454   -0.103544
H        4.241847    5.920169    0.624252
P        6.661773    1.656863    6.046587
C        5.585273    0.613974    7.120055
H        4.565696    0.997711    7.040507
H        5.903668    0.634038    8.167568
H        5.596018   -0.418564    6.759659
C        6.759497    3.189407    7.054150
H        7.379355    3.922101    6.532097
H        7.167189    2.996924    8.051552
H        5.752878    3.598905    7.144481
C        8.322819    0.937583    6.443377
H        8.442745   -0.042967    5.978784
H        8.456099    0.838747    7.526047
H        9.103871    1.598724    6.057409
P        7.831338    2.476912    3.035568
C        8.755632    3.888594    3.769956
H        8.080242    4.743178    3.828477
H        9.638004    4.156152    3.179200
H        9.068975    3.628882    4.784980
C        9.215496    1.252751    2.881029
H        9.474426    0.840708    3.858391
H       10.102761    1.727652    2.449012
H        8.911202    0.430976    2.227126
C        7.749345    3.012078    1.275507
H        7.165248    2.287412    0.703885
H        8.745866    3.121954    0.834482
H        7.237844    3.972080    1.242026
P        5.844936   -0.120102    3.351744
C        7.088876   -1.372079    3.922717
H        8.109902   -1.050080    3.717517
H        6.914293   -2.338898    3.438546
H        6.980097   -1.504812    5.002972
C        5.869527   -0.435149    1.533804
H        5.029792    0.105213    1.091471
H        5.779395   -1.501525    1.301097
H        6.796315   -0.049201    1.101213
C        4.330863   -1.043068    3.819378
H        4.191292   -0.975918    4.900833
H        4.378512   -2.093631    3.514021
H        3.479561   -0.564897    3.342277
N        3.481140    3.740559    5.845662
C        3.250155    3.508215    7.009682
C        2.993760    3.263504    8.288197
H        3.499102    2.371209    8.668604
Fe        0.672777    6.125248    9.263112
Al        2.023232    4.270938    9.690218
H        0.298916    4.627829    9.052165
H        2.151301    5.931897    8.811032
H        1.109195    5.787311   10.711691
N        3.479941    4.406776   11.071057
C        4.028341    3.305947   11.585697
C        3.448167    2.029772   11.478365
H        4.035321    1.200520   11.854239
C        2.114470    1.749632   11.146136
N        1.277564    2.663572   10.653028
C        5.309358    3.406278   12.381676
H        5.152440    4.022534   13.273605
H        5.652120    2.420352   12.699542
H        6.104191    3.890543   11.806983
C        1.615013    0.349321   11.417845
H        1.106575   -0.053786   10.537032
H        2.437503   -0.315476   11.687761
H        0.884557    0.341179   12.233129
C        4.108597    5.648198   11.390527
C        3.672448    6.367243   12.517344
C        4.336265    7.548967   12.862078
H        3.999885    8.109019   13.731462
C        5.424355    8.001101   12.120527
C        5.839375    7.284982   11.001009
H        6.674636    7.644146   10.404663
C        5.179989    6.116243   10.606806
C        2.518128    5.857514   13.331381
H        2.704842    4.843605   13.701624
H        2.315931    6.506485   14.188067
H        1.620576    5.807574   12.704348
C        5.582697    5.385918    9.360688
H        4.798616    5.461298    8.600084
H        6.514161    5.781889    8.947604
H        5.703251    4.314160    9.534868
C       -0.112877    2.353289   10.691221
C       -0.782565    1.836845    9.567653
C       -2.144062    1.529182    9.685841
H       -2.665924    1.128182    8.819829
C       -2.833047    1.733889   10.876755
C       -2.158271    2.248266   11.981253
H       -2.688329    2.413724   12.916327
C       -0.797406    2.552913   11.907673
C       -0.060888    1.555735    8.281097
H        0.314820    0.523777    8.267586
H       -0.734196    1.666668    7.426795
H        0.806346    2.207089    8.134724
C       -0.048671    3.061174   13.109545
H        0.595174    3.899454   12.835849
H       -0.733584    3.377947   13.901002
H        0.611471    2.290633   13.526100
P        0.286337    6.286900    7.122459
C        1.667995    6.946504    6.101759
H        2.486431    6.223454    6.137666
H        1.362066    7.081842    5.063039
H        2.015739    7.899126    6.507533
C       -0.015610    4.685136    6.272625
H       -0.913660    4.226161    6.694248
H       -0.118641    4.808745    5.190052
H        0.833593    4.033786    6.483002
C       -1.125421    7.266342    6.423854
H       -1.048370    8.313120    6.725958
H       -1.135926    7.210496    5.329733
H       -2.071322    6.868992    6.801918
P       -1.366003    6.294621   10.020746
C       -2.580076    5.077037    9.366637
H       -2.188680    4.077060    9.554587
H       -3.565073    5.181204    9.833846
H       -2.677953    5.205401    8.285170
C       -2.365043    7.846978    9.829964
H       -2.421460    8.135214    8.778216
H       -3.380608    7.703001   10.214187
H       -1.897945    8.663469   10.386955
C       -1.587909    6.044524   11.831061
H       -0.920432    6.720015   12.371204
H       -2.623566    6.207654   12.148662
H       -1.298846    5.019969   12.059150
P        1.281572    8.187042    9.641922
C        0.532463    9.600256    8.699554
H       -0.553610    9.607540    8.801856
H        0.930801   10.558145    9.051263
H        0.775584    9.493814    7.638804
C        1.095137    8.830286   11.361965
H        1.666019    8.178888   12.025807
H        1.463473    9.857421   11.456504
H        0.044500    8.796484   11.661264
C        3.051214    8.575523    9.346299
H        3.318944    8.279585    8.329284
H        3.273000    9.637348    9.497770
H        3.646805    7.978663   10.033675
H        8.732311    7.833560    2.691540
H       -3.892228    1.500501   10.942821
H        0.901441   -1.835640    1.603958
H        5.939652    8.913624   12.407470
 
B3PW91-3a'.log

SCF (B3PW91) =  	-2646.37870308
E(SCF)+ZPE(0 K)=  	-2645.499669
H(298 K)=  	-2645.443179
G(298 K)=  	-2645.583502
Lowest Frequency = 26.4769 cm-1

Fe        0.031112    1.700788    0.846241
Al       -0.226679   -0.587679    0.626725
H        1.136143    0.613424    1.078895
H       -1.068767    0.838071    1.547186
N        1.083084   -1.730116   -0.366274
C        0.756321   -2.994913   -0.655527
C       -0.565821   -3.459061   -0.703373
H       -0.695834   -4.511369   -0.924721
C       -1.729615   -2.668821   -0.736319
N       -1.755787   -1.386325   -0.371630
C        1.842199   -3.981238   -1.017601
H        2.254015   -3.764439   -2.008482
H        1.454398   -5.001288   -1.026202
H        2.676494   -3.922230   -0.313016
C       -2.982579   -3.322008   -1.268866
H       -3.811791   -3.236691   -0.560828
H       -2.812235   -4.376278   -1.491096
H       -3.306121   -2.820638   -2.187281
C        2.397181   -1.309034   -0.737189
C        2.639119   -0.978209   -2.083500
C        3.920291   -0.574874   -2.466467
H        4.095505   -0.303656   -3.505834
C        4.975455   -0.513699   -1.555305
C        4.717683   -0.877595   -0.232133
H        5.527563   -0.848401    0.494260
C        3.445992   -1.266222    0.197966
C       -2.970968   -0.669041   -0.609092
C       -4.011553   -0.702587    0.335580
C       -5.212316   -0.052468    0.034104
H       -6.018661   -0.083434    0.764182
C       -5.393902    0.656659   -1.154044
C       -4.336091    0.689159   -2.065292
H       -4.453833    1.233360   -3.000513
C       -3.130630    0.028449   -1.818778
P        0.522435    2.355062    2.884169
C        1.653374    1.224247    3.795396
H        1.191864    0.235654    3.834798
H        1.846443    1.572801    4.815344
H        2.595073    1.152121    3.245121
C       -0.860685    2.482763    4.093059
H       -1.584240    3.230767    3.760391
H       -0.495171    2.760754    5.087235
H       -1.355024    1.509754    4.146412
C        1.381453    3.963149    3.213970
H        2.347021    3.981792    2.701807
H        1.551377    4.102911    4.286769
H        0.778080    4.793582    2.840629
P       -1.591706    3.129604    0.476615
C       -3.242396    2.632549    1.101923
H       -3.538475    1.719742    0.588645
H       -3.997569    3.407851    0.934817
H       -3.166299    2.408821    2.168342
C       -1.534140    4.853220    1.158983
H       -1.530150    4.817866    2.251054
H       -2.412342    5.422458    0.836405
H       -0.634009    5.374380    0.830916
C       -1.997768    3.517969   -1.280058
H       -1.131696    3.967809   -1.772198
H       -2.849031    4.202659   -1.356196
H       -2.241313    2.583857   -1.787433
P        1.585309    2.760917   -0.279844
C        1.675695    4.610872   -0.358061
H        0.787738    5.005798   -0.858591
H        2.559063    4.927646   -0.922445
H        1.725723    5.036385    0.645851
C        1.636125    2.406403   -2.084724
H        1.875404    1.351439   -2.208713
H        2.388502    3.010204   -2.603370
H        0.648872    2.590567   -2.514381
C        3.325977    2.386087    0.183628
H        3.491502    2.648146    1.231945
H        4.045181    2.924483   -0.442613
H        3.479240    1.311944    0.074578
H       -0.338594    1.013506   -0.505575
C       -3.832470   -1.373950    1.665869
H       -3.272869   -2.309931    1.590374
H       -3.263768   -0.727018    2.342023
H       -4.796011   -1.583344    2.137668
C       -2.019753    0.049575   -2.828922
H       -1.724444   -0.963763   -3.121762
H       -2.309756    0.597055   -3.729801
H       -1.133709    0.528575   -2.397400
C       -6.672595    1.404187   -1.422881
H       -6.877283    1.480133   -2.495168
H       -7.529561    0.919120   -0.945846
H       -6.615401    2.426100   -1.027888
C        3.216235   -1.638838    1.633166
H        2.550359   -0.914743    2.111079
H        2.741222   -2.621353    1.722054
H        4.154737   -1.660140    2.192923
C        1.528644   -1.072540   -3.093143
H        1.794710   -0.566744   -4.025036
H        1.288592   -2.115121   -3.334093
H        0.612959   -0.629816   -2.698224
C        6.339115   -0.032852   -1.973804
H        7.131491   -0.520897   -1.397991
H        6.524538   -0.221032   -3.035551
H        6.437220    1.047637   -1.810846
C       -0.967569   -1.322803    3.427275
C       -0.294816   -1.847912    2.281575
H       -0.771152   -2.780687    1.958811
H        0.735744   -2.086467    2.556313
N       -1.520537   -0.845857    4.340059
 
B3PW91-3a.log

SCF (B3PW91) =  	-2646.37087919
E(SCF)+ZPE(0 K)=  	-2645.493310
H(298 K)=  	-2645.436364
G(298 K)=  	-2645.577937
Lowest Frequency = 24.2022 cm-1

Fe        0.153898    1.620480    0.847107
Al       -0.058652   -0.663696    0.620753
H        1.282405    0.555138    1.051252
H       -0.931747    0.734871    1.535366
N        1.203287   -1.783201   -0.397589
C        0.904330   -3.057576   -0.668649
C       -0.401434   -3.564058   -0.642357
H       -0.513122   -4.620098   -0.854401
C       -1.584849   -2.816022   -0.560069
N       -1.616425   -1.525789   -0.211486
C        2.003375   -4.007711   -1.080053
H        2.422703   -3.726670   -2.051370
H        1.630240   -5.030579   -1.149418
H        2.829771   -3.978822   -0.363919
C       -2.864877   -3.512073   -0.954746
H       -3.620182   -3.435550   -0.167433
H       -2.686436   -4.565704   -1.173598
H       -3.294095   -3.038976   -1.844471
C        2.517527   -1.340669   -0.734034
C        2.777438   -0.946097   -2.057378
C        4.064657   -0.522335   -2.396439
H        4.260922   -0.203295   -3.418374
C        5.100484   -0.500937   -1.460436
C        4.820312   -0.925958   -0.159420
H        5.616977   -0.928097    0.582191
C        3.542591   -1.340077    0.227278
C       -2.863608   -0.844831   -0.367285
C       -3.825800   -0.870923    0.656698
C       -5.068354   -0.274482    0.420691
H       -5.818527   -0.302467    1.208624
C       -5.361599    0.379499   -0.777401
C       -4.372653    0.419456   -1.763681
H       -4.576891    0.927734   -2.704193
C       -3.130109   -0.192204   -1.583584
P        0.643263    2.226708    2.898084
C        1.859164    1.138615    3.748810
H        1.477847    0.116332    3.727666
H        2.031363    1.447177    4.785283
H        2.801371    1.164114    3.195113
C       -0.736454    2.192812    4.118229
H       -1.521832    2.890413    3.816317
H       -0.391190    2.458359    5.123322
H       -1.146393    1.177840    4.128264
C        1.397697    3.870381    3.298759
H        2.363527    3.963571    2.794794
H        1.555980    3.974473    4.377401
H        0.751242    4.680737    2.955682
P       -1.496339    3.023203    0.505873
C       -3.139436    2.502930    1.131321
H       -3.429797    1.596378    0.606276
H       -3.900626    3.274955    0.977032
H       -3.061739    2.264081    2.194125
C       -1.468615    4.736742    1.213453
H       -1.482693    4.673909    2.304851
H       -2.350121    5.300525    0.890306
H       -0.570953    5.277588    0.912684
C       -1.921868    3.407918   -1.247072
H       -1.062918    3.859930   -1.749588
H       -2.778137    4.086962   -1.317641
H       -2.163636    2.468868   -1.748301
P        1.694668    2.732160   -0.246436
C        1.751234    4.584646   -0.268195
H        0.865771    4.975314   -0.776837
H        2.639703    4.935391   -0.803754
H        1.770679    4.981251    0.748573
C        1.772004    2.434293   -2.060451
H        2.064179    1.396912   -2.213825
H        2.498755    3.088822   -2.553361
H        0.780667    2.583455   -2.493948
C        3.435560    2.371835    0.226847
H        3.593181    2.642962    1.274300
H        4.153296    2.913418   -0.398322
H        3.597692    1.297860    0.125071
H       -0.208008    0.942649   -0.515884
C       -3.517951   -1.481323    1.993660
H       -2.933948   -2.401027    1.907188
H       -2.910369   -0.792226    2.592670
H       -4.433978   -1.694983    2.551133
C       -2.088783   -0.169899   -2.666929
H       -1.772185   -1.181507   -2.943077
H       -2.457708    0.333978   -3.564449
H       -1.193915    0.353898   -2.312355
C       -6.684388    1.069750   -0.978465
H       -6.966599    1.100199   -2.035281
H       -7.486248    0.570359   -0.426216
H       -6.640229    2.106463   -0.622115
C        3.268642   -1.778762    1.636510
H        2.655368   -1.036022    2.153252
H        2.693885   -2.708393    1.671456
H        4.197393   -1.911048    2.197998
C        1.679198   -1.001102   -3.084489
H        1.973548   -0.497051   -4.008941
H        1.413763   -2.035230   -3.334196
H        0.768358   -0.534538   -2.701271
C        6.469973    0.003988   -1.829696
H        7.253144   -0.503721   -1.258270
H        6.678886   -0.138587   -2.894260
H        6.558405    1.077271   -1.619839
C       -0.456529   -1.614062    3.334311
C       -0.943065   -1.475049    4.572211
H       -1.911327   -1.889239    4.825135
H       -0.339183   -1.018440    5.346915
N       -0.014645   -1.753087    2.223554
 
B3PW91-3b'.log

SCF (B3PW91) =  	-2567.75867203
E(SCF)+ZPE(0 K)=  	-2566.934411
H(298 K)=  	-2566.881780
G(298 K)=  	-2567.012786
Lowest Frequency = 26.6216 cm-1

Fe        0.030772    1.705129    0.852626
Al       -0.225492   -0.580917    0.626090
H        1.136272    0.617901    1.084336
H       -1.069419    0.840059    1.551480
N        1.085386   -1.720903   -0.372925
C        0.756892   -2.986809   -0.657356
C       -0.565522   -3.450004   -0.702399
H       -0.695953   -4.503166   -0.919198
C       -1.729791   -2.660607   -0.736693
N       -1.756508   -1.376967   -0.375212
C        1.840895   -3.976437   -1.016072
H        2.253009   -3.764295   -2.007849
H        1.451080   -4.995685   -1.020830
H        2.675327   -3.916745   -0.311678
C       -2.982484   -3.317273   -1.265555
H       -3.810310   -3.232332   -0.555785
H       -2.810431   -4.371636   -1.485733
H       -3.309184   -2.818923   -2.184467
C        2.400102   -1.306205   -0.749234
C        2.634932   -0.986636   -2.101055
C        3.919266   -0.601728   -2.495511
H        4.096059   -0.341359   -3.536251
C        4.963848   -0.555411   -1.577701
C        4.725381   -0.891860   -0.248619
H        5.538525   -0.862304    0.472401
C        3.448822   -1.262769    0.187396
C       -2.973863   -0.664132   -0.615563
C       -4.010954   -0.699154    0.334595
C       -5.220513   -0.065355    0.028391
H       -6.027739   -0.096286    0.755797
C       -5.391163    0.618479   -1.171076
C       -4.344789    0.671859   -2.087746
H       -4.468693    1.208834   -3.025042
C       -3.132353    0.025286   -1.831203
P        0.518783    2.358169    2.892277
C        1.651183    1.228950    3.803607
H        1.192312    0.239076    3.841079
H        1.841526    1.576739    4.824308
H        2.594193    1.160198    3.255141
C       -0.866557    2.481733    4.098900
H       -1.590669    3.229148    3.766101
H       -0.503097    2.758833    5.094053
H       -1.359242    1.507810    4.150166
C        1.373463    3.967955    3.224518
H        2.339906    3.989643    2.714200
H        1.541173    4.106949    4.297745
H        0.768780    4.797354    2.851078
P       -1.591449    3.134097    0.482508
C       -3.242129    2.636042    1.106953
H       -3.539455    1.725806    0.589744
H       -3.996956    3.412148    0.943245
H       -3.165212    2.407873    2.172358
C       -1.534949    4.857813    1.163978
H       -1.533109    4.822838    2.256079
H       -2.412639    5.426695    0.839518
H       -0.634273    5.378874    0.837283
C       -1.995107    3.519615   -1.275224
H       -1.127401    3.966321   -1.767342
H       -2.844964    4.205641   -1.354056
H       -2.239365    2.584681   -1.780942
P        1.588136    2.766173   -0.267495
C        1.677282    4.615744   -0.348637
H        0.790784    5.009227   -0.852877
H        2.562486    4.932154   -0.910271
H        1.723503    5.042722    0.654851
C        1.647613    2.406631   -2.071065
H        1.885396    1.350744   -2.191206
H        2.403512    3.007676   -2.587666
H        0.662732    2.591324   -2.506033
C        3.326044    2.392530    0.206607
H        3.484785    2.654398    1.255970
H        4.048984    2.930837   -0.415078
H        3.480551    1.318524    0.097833
H       -0.336870    1.020889   -0.501950
C       -3.817535   -1.355327    1.670093
H       -3.268028   -2.297622    1.598072
H       -3.232499   -0.705249    2.329033
H       -4.775529   -1.549761    2.159037
C       -2.015629    0.050142   -2.834488
H       -1.716204   -0.962219   -3.126467
H       -2.302305    0.597249   -3.736601
H       -1.133418    0.531363   -2.397803
C        3.214657   -1.619285    1.625824
H        2.542880   -0.893736    2.093019
H        2.745386   -2.603748    1.723762
H        4.151157   -1.629302    2.189173
C        1.514963   -1.074314   -3.100373
H        1.781706   -0.582325   -4.039370
H        1.256076   -2.115286   -3.328283
H        0.609876   -0.612869   -2.702855
C       -0.956811   -1.326212    3.426579
C       -0.291137   -1.848426    2.275240
H       -0.771550   -2.779043    1.952444
H        0.739826   -2.091309    2.544586
N       -1.504430   -0.852369    4.344105
H        5.959499   -0.259662   -1.895936
H       -6.333490    1.113494   -1.388139
 
B3PW91-3b.log

SCF (B3PW91) =  	-2567.75099170
E(SCF)+ZPE(0 K)=  	-2566.928137
H(298 K)=  	-2566.875069
G(298 K)=  	-2567.007171
Lowest Frequency = 25.9073 cm-1

Fe        0.155196    1.625511    0.851704
Al       -0.056187   -0.656302    0.618798
H        1.283571    0.560025    1.057102
H       -0.932657    0.737473    1.535007
N        1.202853   -1.772775   -0.408690
C        0.903178   -3.048950   -0.672719
C       -0.402104   -3.555640   -0.640116
H       -0.513620   -4.612756   -0.846554
C       -1.586161   -2.809056   -0.555769
N       -1.618124   -1.517568   -0.210995
C        2.001107   -4.002079   -1.079906
H        2.425585   -3.722616   -2.049430
H        1.625550   -5.023918   -1.150274
H        2.824214   -3.975149   -0.359749
C       -2.866176   -3.509305   -0.943027
H       -3.618471   -3.432047   -0.152895
H       -2.686027   -4.563227   -1.158783
H       -3.300178   -3.040784   -1.832855
C        2.518056   -1.336571   -0.750287
C        2.771058   -0.952361   -2.079649
C        4.062127   -0.548069   -2.431057
H        4.260306   -0.239395   -3.454659
C        5.087768   -0.544719   -1.489688
C        4.826570   -0.943331   -0.181483
H        5.627044   -0.947496    0.554374
C        3.543090   -1.337745    0.212261
C       -2.868018   -0.841664   -0.367599
C       -3.825247   -0.868944    0.662488
C       -5.076476   -0.289101    0.423928
H       -5.827306   -0.317451    1.209659
C       -5.359748    0.339216   -0.785196
C       -4.384640    0.398699   -1.778100
H       -4.596183    0.898697   -2.720144
C       -3.134677   -0.197850   -1.589840
P        0.634746    2.229916    2.906122
C        1.851179    1.145935    3.761296
H        1.478929    0.120614    3.729960
H        2.010838    1.449419    4.801247
H        2.798858    1.183611    3.217670
C       -0.750832    2.187729    4.119135
H       -1.539279    2.879891    3.812839
H       -0.412382    2.455883    5.125836
H       -1.153636    1.169882    4.127474
C        1.381107    3.875681    3.312840
H        2.349352    3.972859    2.814317
H        1.533371    3.978534    4.392452
H        0.733952    4.684496    2.967667
P       -1.492748    3.029280    0.504709
C       -3.138992    2.506805    1.119620
H       -3.429574    1.606203    0.584601
H       -3.898237    3.281297    0.969497
H       -3.065356    2.257815    2.180370
C       -1.469444    4.741616    1.214648
H       -1.492295    4.677228    2.305817
H       -2.348153    5.306119    0.885333
H       -0.569185    5.282355    0.921535
C       -1.907294    3.414968   -1.250603
H       -1.045458    3.867931   -1.747276
H       -2.763746    4.093125   -1.326420
H       -2.144301    2.475946   -1.754332
P        1.701995    2.738068   -0.231668
C        1.757811    4.590272   -0.254376
H        0.874737    4.980622   -0.767356
H        2.648891    4.941042   -0.785490
H        1.772155    4.987023    0.762446
C        1.791721    2.436608   -2.044384
H        2.081744    1.397906   -2.193929
H        2.523748    3.088102   -2.533380
H        0.803821    2.587833   -2.485054
C        3.438928    2.378294    0.255815
H        3.587819    2.649905    1.304395
H        4.161771    2.919364   -0.363586
H        3.602417    1.304382    0.154864
H       -0.202261    0.950617   -0.514644
C       -3.503785   -1.465214    2.002355
H       -2.921354   -2.386265    1.919389
H       -2.889705   -0.770743    2.588379
H       -4.414281   -1.672686    2.570981
C       -2.088225   -0.172335   -2.667954
H       -1.767108   -1.182965   -2.942426
H       -2.455030    0.329814   -3.567254
H       -1.196669    0.354441   -2.309715
C        3.264685   -1.755446    1.626846
H        2.700270   -0.976963    2.147101
H        2.639732   -2.651102    1.674842
H        4.192589   -1.934029    2.176813
C        1.662718   -0.999309   -3.095918
H        1.957226   -0.508555   -4.027386
H        1.378114   -2.031232   -3.333240
H        0.763227   -0.514215   -2.709136
C       -0.441996   -1.618362    3.327995
C       -0.924432   -1.483234    4.567738
H       -1.891997   -1.897980    4.822419
H       -0.318770   -1.027716    5.341676
N       -0.004367   -1.754092    2.215005
H       -6.333575    0.791949   -0.949270
H        6.088995   -0.234061   -1.774980
 
B3PW91-CH3CN.log

SCF (B3PW91) =  	-132.708901290
E(SCF)+ZPE(0 K)=  	-132.663444
H(298 K)=  	-132.658911
G(298 K)=  	-132.687447
Lowest Frequency = 393.3369 cm-1

C       -2.213350   -1.628581   -0.000020
C       -3.668994   -1.628552   -0.000007
H       -4.044717   -1.146600    0.906581
H       -4.044724   -1.084518   -0.870752
H       -4.044766   -2.654625   -0.035817
N       -1.052561   -1.628551    0.000016
 
B3PW91-INT-1a.log

SCF (B3PW91) =  	-2646.31796991
E(SCF)+ZPE(0 K)=  	-2645.440022
H(298 K)=  	-2645.381437
G(298 K)=  	-2645.530660
Lowest Frequency = 11.4855 cm-1

Fe        0.333275   -4.183839   -0.357498
Al        0.522660   -6.385871   -0.632038
H       -0.807283   -5.026456    0.230463
H        1.306018   -4.949270    0.570246
N       -0.824510   -7.787764   -0.182107
C       -0.578086   -9.088575   -0.009648
C        0.710575   -9.638799    0.011478
H        0.771950  -10.713518    0.129725
C        1.917088   -8.933306    0.103161
N        2.012434   -7.609930   -0.047345
C       -1.723569  -10.035811    0.263351
H       -2.227063   -9.753666    1.194282
H       -1.369585  -11.063600    0.356874
H       -2.482549   -9.992825   -0.522279
C        3.143331   -9.732611    0.477746
H        3.949450   -9.593355   -0.246572
H        2.913306  -10.796985    0.545674
H        3.531733   -9.397888    1.445378
C       -2.185271   -7.366463   -0.031763
C       -2.622157   -6.888565    1.216233
C       -3.952627   -6.491686    1.353376
C       -4.862628   -6.580067    0.295869
C       -4.402186   -7.065391   -0.928047
C       -3.069800   -7.444795   -1.117787
C        3.259460   -7.005075    0.315099
C        4.314918   -6.888400   -0.602588
C        5.502547   -6.274250   -0.187604
C        5.675871   -5.798695    1.110259
C        4.622666   -5.964424    2.016411
C        3.418165   -6.557804    1.642981
P        2.103653   -3.315562   -1.221626
C        3.549588   -3.138757   -0.086239
C        2.117049   -1.605271   -1.958980
C        2.929600   -4.175816   -2.640616
P       -0.055366   -2.916472    1.306553
C       -1.814228   -2.776370    1.880443
C        0.379218   -1.106888    1.316479
P       -1.102609   -3.459155   -1.778420
C       -1.466414   -1.636252   -1.929678
C       -2.846485   -4.029437   -1.602332
C       -0.859623   -3.837107   -3.582818
C        0.734404   -3.386383    2.914928
H       -4.289479   -6.109540    2.315460
H       -5.088562   -7.124726   -1.770571
H       -3.184187   -3.831249   -0.582572
H       -3.521137   -3.547508   -2.319260
H       -2.875995   -5.108636   -1.738730
H       -1.900443   -1.291560   -0.986336
H       -0.548225   -1.072338   -2.101941
H       -2.176723   -1.424497   -2.737480
H       -0.805412   -4.924303   -3.681032
H       -1.666394   -3.446983   -4.215478
H        0.093166   -3.414072   -3.915279
H        1.485347   -1.587163   -2.852248
H        1.714120   -0.887858   -1.240044
H        3.130020   -1.298199   -2.243538
H        3.164015   -5.188836   -2.317247
H        2.213950   -4.241698   -3.464162
H        3.842265   -3.672300   -2.983319
H        3.755114   -4.115920    0.350538
H        4.446155   -2.760493   -0.590707
H        3.275702   -2.458593    0.725563
H       -1.910951   -2.217951    2.819135
H       -2.405393   -2.276534    1.107667
H       -2.213769   -3.786895    2.002055
H        1.460733   -0.997289    1.192734
H       -0.108828   -0.613166    0.472024
H        0.077555   -0.610605    2.246593
H        0.365072   -4.372088    3.208700
H        1.813436   -3.468828    2.759102
H        0.524006   -2.668564    3.716809
H        4.740678   -5.614741    3.040250
H        6.314394   -6.172246   -0.905637
C        4.231320   -7.475165   -1.987357
H        4.749382   -8.441715   -2.029416
H        3.197745   -7.643660   -2.290191
H        4.715993   -6.825215   -2.722540
C        2.307192   -6.750119    2.635088
H        2.044759   -7.808528    2.746061
H        2.579877   -6.356429    3.617578
H        1.408468   -6.230217    2.290679
C        6.937252   -5.085840    1.518082
H        7.195166   -5.289523    2.562199
H        7.786857   -5.378819    0.893961
H        6.815698   -4.000053    1.419040
C       -1.658441   -6.791128    2.363899
H       -0.894763   -6.040195    2.127966
H       -2.165433   -6.497177    3.286929
H       -1.136279   -7.737823    2.538664
C       -2.578488   -7.866527   -2.475415
H       -1.895018   -7.111254   -2.878766
H       -2.009753   -8.800599   -2.444216
H       -3.409306   -7.987711   -3.175742
C       -6.300988   -6.175076    0.484735
H       -6.804365   -6.021320   -0.474145
H       -6.860783   -6.943647    1.032145
H       -6.380499   -5.247006    1.060285
C        1.053376   -7.035823   -3.939821
C        1.435158   -6.527326   -5.243457
H        0.875105   -5.609670   -5.450667
H        2.504020   -6.295408   -5.239555
H        1.228525   -7.260976   -6.026813
N        0.760625   -7.348695   -2.858997
 
B3PW91-INT-1b.log

SCF (B3PW91) =  	-2567.69823715
E(SCF)+ZPE(0 K)=  	-2566.875102
H(298 K)=  	-2566.820358
G(298 K)=  	-2566.960216
Lowest Frequency = 5.6690 cm-1

Fe        0.330343   -4.177907   -0.361765
Al        0.523245   -6.378196   -0.635135
H       -0.808701   -5.020757    0.230539
H        1.305316   -4.939843    0.567081
N       -0.823955   -7.781042   -0.183160
C       -0.576231   -9.082491   -0.016776
C        0.713042   -9.631211    0.000399
H        0.775235  -10.706404    0.113433
C        1.919074   -8.925780    0.097604
N        2.014720   -7.601408   -0.047008
C       -1.719590  -10.032432    0.255575
H       -2.217832   -9.757507    1.191503
H       -1.364306  -11.060505    0.339956
H       -2.483183   -9.984827   -0.525259
C        3.143474   -9.727485    0.473372
H        3.953728   -9.584590   -0.245541
H        2.912677  -10.792083    0.533835
H        3.526567   -9.398948    1.445276
C       -2.184485   -7.362313   -0.024878
C       -2.613570   -6.896413    1.230479
C       -3.949182   -6.514429    1.380874
C       -4.845784   -6.612038    0.319713
C       -4.406253   -7.077411   -0.915692
C       -3.070423   -7.441297   -1.112373
C        3.262144   -7.001663    0.322866
C        4.320566   -6.890528   -0.594596
C        5.516147   -6.296676   -0.170718
C        5.672264   -5.846668    1.134313
C        4.623472   -5.986830    2.042397
C        3.412589   -6.561691    1.654980
P        2.099559   -3.310396   -1.229112
C        3.547814   -3.142187   -0.096536
C        2.114976   -1.598720   -1.962763
C        2.920060   -4.169457   -2.652147
P       -0.058509   -2.907032    1.300414
C       -1.817261   -2.768840    1.874313
C        0.375144   -1.097421    1.306729
P       -1.105294   -3.455140   -1.784384
C       -1.470507   -1.632637   -1.934582
C       -2.848900   -4.027951   -1.612800
C       -0.859154   -3.831741   -3.588585
C        0.732404   -3.372876    2.909288
H       -4.287778   -6.146797    2.346645
H       -5.099019   -7.139254   -1.751474
H       -3.187069   -3.838115   -0.591629
H       -3.523370   -3.540743   -2.326261
H       -2.877756   -5.106005   -1.758704
H       -1.908663   -1.289441   -0.992622
H       -0.552019   -1.067876   -2.102362
H       -2.177682   -1.420492   -2.744985
H       -0.801054   -4.918780   -3.686661
H       -1.667217   -3.444656   -4.221389
H        0.091933   -3.404966   -3.920946
H        1.481594   -1.577499   -2.854761
H        1.715151   -0.881669   -1.241805
H        3.128039   -1.293386   -2.248729
H        3.151681   -5.184340   -2.332348
H        2.203464   -4.230852   -3.475151
H        3.833782   -3.667819   -2.994687
H        3.759501   -4.123513    0.328012
H        4.441338   -2.754301   -0.598862
H        3.273809   -2.473240    0.724453
H       -1.915046   -2.206878    2.810740
H       -2.410422   -2.274118    1.099823
H       -2.213864   -3.780005    2.000422
H        1.456801   -0.987889    1.183942
H       -0.112328   -0.605269    0.461065
H        0.072555   -0.599671    2.235717
H        0.365253   -4.358778    3.205077
H        1.811658   -3.452835    2.753716
H        0.520387   -2.654035    3.709780
H        4.742383   -5.644755    3.067494
H        6.334403   -6.200008   -0.880636
C        4.231225   -7.465335   -1.983929
H        4.747486   -8.432340   -2.035716
H        3.196688   -7.629634   -2.285305
H        4.715230   -6.809857   -2.714562
C        2.289857   -6.745640    2.635061
H        2.014859   -7.801541    2.739067
H        2.557621   -6.359042    3.621682
H        1.400466   -6.214358    2.284094
C       -1.641091   -6.799387    2.370487
H       -0.887889   -6.037963    2.134402
H       -2.143404   -6.518783    3.300159
H       -1.106805   -7.741418    2.532846
C       -2.575951   -7.854081   -2.471496
H       -1.886532   -7.099486   -2.865715
H       -2.013102   -8.791971   -2.446627
H       -3.405065   -7.964242   -3.175584
C        1.054825   -7.035790   -3.938082
C        1.435639   -6.531884   -5.243728
H        0.878281   -5.612963   -5.452625
H        2.505231   -6.303339   -5.242430
H        1.225205   -7.267195   -6.024608
N        0.762911   -7.345359   -2.856044
H        6.605888   -5.386759    1.445887
H       -5.884137   -6.322069    0.454957
 
B3PW91-INT-2a'.log

SCF (B3PW91) =  	-5160.01725476
E(SCF)+ZPE(0 K)=  	-5158.304360
H(298 K)=  	-5158.194375
G(298 K)=  	-5158.444928
Lowest Frequency = 12.9445 cm-1

Fe       -2.229168   -1.659238   -2.795572
Al       -0.481968   -0.280906   -2.530048
H       -2.517758   -0.168562   -3.005171
H       -1.227490   -1.565286   -3.976375
N       -0.551620    1.719060   -2.939863
C        0.512981    2.480208   -3.193505
C        1.809295    1.976382   -3.368575
H        2.588128    2.710501   -3.535928
C        2.176222    0.635439   -3.547031
N        1.347033   -0.390211   -3.357984
C        0.342388    3.970804   -3.379272
H       -0.377304    4.176951   -4.177752
H        1.291477    4.446690   -3.632161
H       -0.050711    4.438567   -2.472668
C        3.575768    0.378961   -4.057302
H        4.102500   -0.344000   -3.428967
H        4.156364    1.302487   -4.094429
H        3.540292   -0.048729   -5.064712
C       -1.833846    2.352881   -3.028779
C       -2.523679    2.268251   -4.256391
C       -3.772797    2.870241   -4.376395
C       -4.371993    3.546699   -3.307316
C       -3.662016    3.635001   -2.113993
C       -2.394353    3.059922   -1.956343
C        1.797510   -1.674424   -3.800752
C        2.497940   -2.522963   -2.929000
C        2.931823   -3.765471   -3.402475
C        2.696829   -4.178825   -4.713071
C        2.015855   -3.305028   -5.565136
C        1.554242   -2.061199   -5.132034
P       -1.592019   -3.698283   -2.515427
C       -1.027398   -4.616454   -4.020126
C       -2.786793   -4.969317   -1.850173
C       -0.189056   -4.124360   -1.381189
P       -3.796124   -1.901312   -4.217403
C       -5.075753   -0.562280   -4.301292
C       -4.955257   -3.361683   -4.238096
P       -3.242924   -1.428930   -0.929960
C       -4.944068   -2.145037   -0.644685
C       -3.584322    0.299936   -0.374922
C       -2.456629   -2.050549    0.638944
C       -3.327600   -1.962183   -6.013535
H       -4.300361    2.801281   -5.326229
H       -4.098840    4.167624   -1.270660
H       -4.092046    0.840113   -1.176829
H       -4.175319    0.340158    0.547833
H       -2.622573    0.787430   -0.208259
H       -5.639292   -1.706388   -1.366445
H       -4.913582   -3.223764   -0.821034
H       -5.318545   -1.956458    0.368992
H       -1.420729   -1.709410    0.629543
H       -2.962562   -1.687882    1.542296
H       -2.450288   -3.143999    0.652202
H       -3.045606   -4.717070   -0.817837
H       -3.707309   -4.966611   -2.435988
H       -2.354299   -5.976764   -1.862941
H        0.718452   -3.681149   -1.787566
H       -0.385860   -3.676584   -0.405949
H       -0.044275   -5.206667   -1.270487
H       -0.215700   -4.047407   -4.477066
H       -0.683034   -5.632141   -3.791961
H       -1.855003   -4.667443   -4.734111
H       -5.817651   -0.727271   -5.092396
H       -5.584946   -0.499015   -3.335262
H       -4.563406    0.388648   -4.459806
H       -4.384118   -4.272378   -4.442425
H       -5.427574   -3.465298   -3.257475
H       -5.734265   -3.258203   -5.003250
H       -2.793641   -1.045327   -6.271214
H       -2.639883   -2.799413   -6.160383
H       -4.194656   -2.076401   -6.675984
H        1.823138   -3.606590   -6.593145
H        3.460730   -4.428759   -2.720385
H       -0.837576    1.744506    1.802533
C       -1.906734    1.517703   -5.398588
H       -2.536760    1.560402   -6.291281
H       -0.913279    1.903842   -5.652222
H       -1.779564    0.469555   -5.102359
C       -1.665700    3.247879   -0.654738
H       -2.321032    3.040910    0.196920
H       -0.800745    2.589850   -0.595563
H       -1.310654    4.279659   -0.540698
C       -5.748423    4.139925   -3.452250
H       -5.989976    4.807678   -2.620094
H       -5.842353    4.710636   -4.382666
H       -6.512516    3.353721   -3.479188
C        2.796015   -2.100460   -1.516023
H        3.623174   -1.381863   -1.480840
H        1.934715   -1.609706   -1.058018
H        3.076468   -2.957931   -0.898095
C        0.789618   -1.159155   -6.058257
H        0.819590   -1.529363   -7.086665
H       -0.255369   -1.114658   -5.730496
H        1.172409   -0.133504   -6.044347
C        3.118474   -5.543802   -5.188141
H        3.445159   -5.523152   -6.232866
H        3.936641   -5.947166   -4.583833
H        2.282345   -6.251059   -5.123832
C       -0.317328    0.784905    1.826075
H       -1.018337    0.033163    2.204965
C        0.056087    0.469595    0.504967
N        0.355092    0.231539   -0.602876
Al        1.174746    0.999600    3.283796
Fe        3.271403    1.814108    2.791224
N       -0.091503    1.900775    4.532518
N        0.889145   -0.756087    4.154034
H        1.938000    2.640608    2.817910
H        2.576885    0.604636    2.074878
H        2.897887    1.179050    4.171233
P        3.505923    2.611107    0.761000
P        5.070308    0.553833    2.794442
P        4.104669    3.484060    3.945456
C       -1.195898    1.252782    4.921682
C        0.065559    3.243576    4.996463
C       -0.306685   -1.078895    4.651237
C        1.891517   -1.777429    4.157328
C        2.042391    3.510559    0.105599
C        3.757549    1.378473   -0.579033
C        4.825790    3.834954    0.326153
C        4.882861   -1.108872    2.043484
C        6.620772    1.084207    1.926236
C        5.777434    0.099485    4.435164
C        5.877630    4.004069    3.810668
C        4.003510    3.308351    5.773355
C        3.283288    5.113714    3.714813
C       -1.335551   -0.141375    4.856168
C       -2.344627    2.031533    5.517111
C        0.519389    3.444488    6.313390
C       -0.260134    4.345601    4.186318
C       -0.583884   -2.502145    5.069250
C        1.984990   -2.675148    3.080572
C        2.747807   -1.899712    5.263551
H        1.182560    2.843845    0.165445
H        2.179283    3.810792   -0.937403
H        1.850843    4.387000    0.730108
H        4.636584    0.765054   -0.370993
H        3.875973    1.864376   -1.549760
H        2.876448    0.735094   -0.616908
H        4.707426    4.740605    0.926809
H        4.766188    4.107628   -0.732772
H        5.813075    3.414299    0.528028
H        4.177925   -1.675149    2.648280
H        5.835302   -1.646984    1.995192
H        4.459164   -1.010469    1.041866
H        6.432522    1.164442    0.852767
H        7.415744    0.347266    2.081371
H        6.962437    2.054823    2.287113
H        6.082327    1.000487    4.973413
H        6.640855   -0.566098    4.332397
H        5.000273   -0.405500    5.010553
H        6.528853    3.200022    4.163113
H        6.062802    4.891550    4.424784
H        6.135291    4.231112    2.774605
H        2.949798    3.273143    6.045585
H        4.483155    4.143544    6.294696
H        4.469901    2.366027    6.069834
H        3.351957    5.414208    2.665947
H        3.727816    5.891547    4.344488
H        2.228517    4.998606    3.966966
H       -2.291787   -0.541877    5.169335
H       -2.091362    2.401096    6.515927
H       -3.236354    1.408239    5.600395
H       -2.578438    2.910077    4.909143
C        0.669933    4.748390    6.790228
C        0.827631    2.263298    7.191975
C       -0.113079    5.632978    4.710634
C       -0.768049    4.159287    2.786012
H       -0.400059   -3.201918    4.249012
H       -1.613418   -2.618040    5.410086
H        0.087836   -2.793729    5.883572
C        2.910577   -3.719330    3.153757
C        1.143630   -2.486549    1.854625
C        3.682489   -2.938266    5.281072
C        2.649798   -0.927585    6.404200
H        1.036370    4.896712    7.804182
C        0.362550    5.859446    6.003591
H        1.380541    2.566343    8.084899
H       -0.085947    1.753356    7.520235
H        1.414497    1.521804    6.646882
H       -0.369137    6.483906    4.082465
H       -1.630570    3.485132    2.757274
H       -1.069925    5.111411    2.342755
H        0.007743    3.722219    2.150402
H        2.975148   -4.418152    2.322243
C        3.773160   -3.866885    4.241861
H        0.088450   -2.330771    2.093774
H        1.476618   -1.600652    1.303775
H        1.220527   -3.340801    1.179782
H        4.348458   -3.029171    6.137050
H        1.639030   -0.901684    6.825272
H        3.349915   -1.179779    7.205060
H        2.873414    0.085274    6.050493
C        0.573866    7.258729    6.516491
C        4.805837   -4.961894    4.266972
H        1.577269    7.619626    6.258616
H       -0.145060    7.959234    6.080856
H        0.479601    7.307118    7.605417
H        5.066388   -5.246680    5.290741
H        4.454996   -5.856273    3.743320
H        5.729591   -4.636555    3.772564
 
B3PW91-INT-2a.log

SCF (B3PW91) =  	-5160.00605423
E(SCF)+ZPE(0 K)=  	-5158.293067
H(298 K)=  	-5158.183156
G(298 K)=  	-5158.433442
Lowest Frequency = 12.7724 cm-1

Fe        2.546152   -2.324929   -2.917472
Al        0.951393   -0.686231   -2.840417
H        2.739241   -0.880805   -2.353831
H        1.105392   -2.471547   -2.321176
H        1.902749   -1.710400   -4.208590
N       -0.749154   -0.731301   -3.791140
C       -1.526277    0.354203   -3.885910
C       -1.087754    1.646940   -3.568825
H       -1.833420    2.430031   -3.615902
C        0.236030    2.058676   -3.379587
N        1.258534    1.201682   -3.262230
C       -2.931502    0.220316   -4.417215
H       -2.915739   -0.155069   -5.445822
H       -3.446553    1.181550   -4.404464
H       -3.511598   -0.497589   -3.830823
C        0.508921    3.541753   -3.366538
H        1.070321    3.822844   -2.470789
H       -0.420541    4.111477   -3.389237
H        1.118928    3.835235   -4.226553
C       -1.271765   -1.947641   -4.335774
C       -0.996265   -2.275409   -5.673205
C       -1.561641   -3.434754   -6.210933
H       -1.345747   -3.691909   -7.246175
C       -2.408303   -4.256852   -5.463703
C       -2.662223   -3.905514   -4.135995
H       -3.302538   -4.542477   -3.529201
C       -2.088207   -2.775343   -3.548220
C       -0.114901   -1.386234   -6.504132
H       -0.469059   -0.350026   -6.500009
H       -0.065445   -1.730446   -7.540536
H        0.900804   -1.374549   -6.092453
C       -2.987265   -5.514756   -6.054297
H       -3.114492   -5.429709   -7.137643
H       -3.960427   -5.753336   -5.614758
H       -2.327247   -6.371196   -5.868644
C       -2.292967   -2.474164   -2.093564
H       -1.346387   -2.581617   -1.552455
H       -3.024134   -3.153645   -1.649370
H       -2.622748   -1.447693   -1.914924
C        2.577331    1.735425   -3.404484
C        3.334462    2.108128   -2.282608
C        4.613148    2.636405   -2.483279
H        5.199674    2.928244   -1.614286
C        5.158789    2.793276   -3.759062
C        4.375255    2.432100   -4.857234
H        4.773473    2.557819   -5.862233
C        3.087566    1.914593   -4.702192
C        2.786993    1.945951   -0.895194
H        3.380593    2.502630   -0.166623
H        2.798191    0.892669   -0.606455
H        1.746637    2.275542   -0.823432
C        6.563855    3.301178   -3.942475
H        6.683000    3.821126   -4.897765
H        7.280870    2.470845   -3.930452
H        6.850363    3.989668   -3.141793
C        2.239320    1.566935   -5.894758
H        1.815597    0.565383   -5.789008
H        2.818030    1.609141   -6.821160
H        1.389282    2.251872   -5.996205
P        3.251736   -2.934433   -0.927659
C        1.996475   -3.796458    0.110499
H        1.096122   -3.176688    0.121828
H        2.345913   -3.960826    1.134980
H        1.741530   -4.757571   -0.344263
C        3.728665   -1.566436    0.207838
H        4.474664   -0.934555   -0.279137
H        4.125706   -1.947222    1.154556
H        2.847463   -0.959583    0.417629
C        4.734311   -4.012795   -0.670970
H        4.652536   -4.943577   -1.232779
H        4.864807   -4.245859    0.390916
H        5.622972   -3.478115   -1.018856
P        4.488437   -1.991628   -3.881066
C        5.627200   -0.811800   -3.046799
H        5.084183    0.115978   -2.858312
H        6.512310   -0.602012   -3.656324
H        5.947366   -1.229395   -2.088021
C        5.668157   -3.380879   -4.209951
H        5.887767   -3.923691   -3.288311
H        6.604536   -2.997984   -4.628923
H        5.229476   -4.079407   -4.927260
C        4.421393   -1.264407   -5.568847
H        3.737784   -1.849538   -6.187832
H        5.410788   -1.224670   -6.036485
H        4.027562   -0.253240   -5.478759
P        2.149266   -4.310499   -3.771869
C        3.188769   -5.786029   -3.354951
H        4.248632   -5.595965   -3.525849
H        2.880418   -6.651165   -3.951181
H        3.044275   -6.030006   -2.298668
C        2.129929   -4.425516   -5.611691
H        1.378379   -3.726030   -5.982507
H        1.882217   -5.436339   -5.951964
H        3.103521   -4.138769   -6.017043
C        0.510834   -5.033524   -3.380796
H        0.383980   -5.069618   -2.296160
H        0.396615   -6.038136   -3.801073
H       -0.258191   -4.380829   -3.786799
N        0.229038   -0.323094   -1.040881
C        0.431075   -0.183397    0.112065
C        0.660740    0.036062    1.454297
H        1.008597   -0.861867    1.970198
Fe       -2.699621    2.062737    2.719719
Al       -0.846951    0.811454    2.988359
H       -2.769785    0.547760    2.407883
H        1.367122    0.854865    1.572461
H       -2.274323    1.662198    4.172987
N        0.807379    1.039501    4.219191
C        1.592353    0.036691    4.612354
C        1.265777   -1.319721    4.440514
H        2.016267   -2.037658    4.748985
C       -0.014185   -1.833364    4.169426
N       -1.030247   -1.086656    3.744725
C        2.872854    0.328340    5.363812
H        2.640228    0.775415    6.336531
H        3.445293   -0.585370    5.533456
H        3.501935    1.049432    4.835137
C       -0.222826   -3.307106    4.439341
H       -0.699800   -3.803355    3.589265
H        0.724194   -3.804295    4.657564
H       -0.891470   -3.448496    5.294822
C        1.152818    2.338675    4.708245
C        0.580782    2.773054    5.918049
C        0.931168    4.026289    6.423696
H        0.475342    4.361658    7.353427
C        1.851384    4.852839    5.775652
C        2.412511    4.395609    4.582959
H        3.119463    5.029099    4.050457
C        2.065219    3.161601    4.026039
C       -0.403552    1.896588    6.635650
H        0.003745    0.897811    6.825373
H       -0.709812    2.336204    7.588773
H       -1.290721    1.760160    6.006412
C        2.186336    6.216027    6.319915
H        3.186066    6.537981    6.012473
H        1.474311    6.966185    5.954217
H        2.144272    6.234362    7.413475
C        2.615086    2.767824    2.684957
H        1.825642    2.848709    1.927619
H        3.434637    3.425825    2.383290
H        2.980348    1.736212    2.667412
C       -2.316631   -1.706880    3.735841
C       -2.787163   -2.339201    2.575933
C       -4.046958   -2.941903    2.597976
H       -4.412100   -3.427363    1.694438
C       -4.850150   -2.928163    3.739912
C       -4.348106   -2.309504    4.886954
H       -4.954100   -2.290657    5.791089
C       -3.091444   -1.701050    4.906805
C       -1.948787   -2.358705    1.333236
H       -0.901883   -2.594582    1.548480
H       -2.326732   -3.089400    0.616290
H       -1.957929   -1.374303    0.857441
C       -6.235841   -3.516447    3.720968
H       -6.973065   -2.757640    3.430263
H       -6.315467   -4.339735    3.004053
H       -6.528049   -3.893536    4.706094
C       -2.575065   -1.017756    6.140104
H       -2.426463    0.045033    5.929008
H       -3.276045   -1.115050    6.973642
H       -1.604301   -1.415595    6.455754
P       -2.855004    2.349705    0.605746
C       -1.500036    3.220057   -0.322749
H       -0.573261    2.664292   -0.156779
H       -1.697703    3.281850   -1.397144
H       -1.373580    4.227878    0.082229
C       -3.001969    0.840455   -0.455975
H       -3.775585    0.194281   -0.032963
H       -3.242042    1.088563   -1.495825
H       -2.053267    0.306136   -0.444851
C       -4.306851    3.258505   -0.146056
H       -4.417949    4.247722    0.300844
H       -4.209345    3.363704   -1.233612
H       -5.215575    2.687789    0.069245
P       -4.741903    1.826921    3.288503
C       -5.697674    0.481634    2.441640
H       -5.138831   -0.449186    2.562549
H       -6.712800    0.363230    2.840952
H       -5.757001    0.705265    1.371977
C       -6.012039    3.185859    3.144850
H       -6.033217    3.571600    2.122630
H       -7.015785    2.837687    3.418010
H       -5.733749    4.006331    3.813651
C       -5.110786    1.360637    5.044459
H       -4.634091    2.086597    5.708780
H       -6.186851    1.314707    5.253872
H       -4.667410    0.382417    5.231105
P       -2.344227    4.127164    3.248550
C       -3.323070    5.499445    2.445576
H       -4.392332    5.284858    2.479064
H       -3.132952    6.462257    2.933961
H       -3.022420    5.582125    1.396563
C       -2.640672    4.590455    5.020084
H       -1.984631    3.981403    5.644876
H       -2.447535    5.651381    5.217991
H       -3.677061    4.353574    5.277761
C       -0.685660    4.922790    3.031036
H       -0.319299    4.701587    2.025413
H       -0.706573    6.008229    3.191555
H        0.001038    4.470991    3.742379
 
B3PW91-INT-2b'.log

SCF (B3PW91) =  	-5002.77737261
E(SCF)+ZPE(0 K)=  	-5001.174073
H(298 K)=  	-5001.071814
G(298 K)=  	-5001.303012
Lowest Frequency = 16.6506 cm-1

Fe       -3.075534   -2.072689   -3.081915
Al       -1.325706   -0.686896   -2.906870
H       -3.383738   -0.585904   -3.291215
H       -2.121711   -1.989256   -4.301839
N       -1.425083    1.312059   -3.328443
C       -0.377355    2.073727   -3.644078
C        0.910018    1.572399   -3.880458
H        1.675860    2.308011   -4.094407
C        1.274740    0.231723   -4.064647
N        0.461808   -0.796705   -3.824917
C       -0.561327    3.562074   -3.835797
H       -1.320589    3.758859   -4.599221
H        0.372469    4.037426   -4.140904
H       -0.909394    4.038468   -2.915384
C        2.648923   -0.021350   -4.641322
H        3.211517   -0.733688   -4.032195
H        3.220420    0.905404   -4.717012
H        2.566897   -0.460038   -5.641236
C       -2.710552    1.945546   -3.354912
C       -3.461809    1.850509   -4.544970
C       -4.714463    2.459754   -4.606407
C       -4.475595    3.248783   -2.348479
C       -3.206555    2.663573   -2.255112
C        0.899699   -2.081061   -4.280612
C        1.651157   -2.914709   -3.434699
C        2.083064   -4.152942   -3.922898
C        1.054537   -3.711396   -6.053119
C        0.593280   -2.473479   -5.597976
P       -2.417583   -4.105227   -2.805546
C       -1.910962   -5.034859   -4.323007
C       -3.574272   -5.376701   -2.077827
C       -0.965115   -4.506543   -1.726637
P       -4.688823   -2.341651   -4.446318
C       -5.977852   -1.011131   -4.510223
C       -5.838205   -3.808972   -4.406681
P       -4.010198   -1.825129   -1.178167
C       -5.699372   -2.535454   -0.818336
C       -4.322872   -0.090535   -0.623777
C       -3.160691   -2.432990    0.363801
C       -4.278142   -2.423835   -6.256012
H       -5.293401    2.386389   -5.524040
H       -4.865541    3.792143   -1.490458
H       -4.853046    0.448408   -1.411876
H       -4.882527   -0.040625    0.317824
H       -3.352483    0.390680   -0.491332
H       -6.422568   -2.100064   -1.514383
H       -5.676808   -3.615269   -0.989946
H       -6.032313   -2.340579    0.208540
H       -2.125204   -2.093512    0.310494
H       -3.629873   -2.060005    1.282615
H       -3.155696   -3.526233    0.388922
H       -3.799629   -5.110826   -1.041103
H       -4.514751   -5.391365   -2.631111
H       -3.132545   -6.380060   -2.090896
H       -0.085971   -4.028839   -2.155741
H       -1.141120   -4.080432   -0.737696
H       -0.785267   -5.585557   -1.637886
H       -1.122037   -4.467292   -4.819596
H       -1.552306   -6.046588   -4.100325
H       -2.767599   -5.096453   -5.000890
H       -6.740548   -1.190295   -5.278020
H       -6.460176   -0.937963   -3.531201
H       -5.475704   -0.059544   -4.695361
H       -5.267817   -4.719178   -4.614865
H       -6.277779   -3.899801   -3.409656
H       -6.642356   -3.722864   -5.147562
H       -3.772934   -1.500207   -6.545892
H       -3.577780   -3.248127   -6.414500
H       -5.164359   -2.565358   -6.886996
H        0.820169   -4.020565   -7.068900
H        2.654125   -4.806622   -3.267735
H       -1.465343    1.359136    1.429370
C       -2.906878    1.086609   -5.709713
H       -3.583315    1.121251   -6.568102
H       -1.928012    1.468813   -6.019604
H       -2.765397    0.041356   -5.409847
C       -2.406242    2.850321   -0.996268
H       -3.015629    2.649303   -0.109817
H       -1.543365    2.187464   -0.982755
H       -2.039401    3.880143   -0.904703
C        2.011834   -2.476898   -2.041115
H        2.843672   -1.762821   -2.051996
H        1.175192   -1.976213   -1.549837
H        2.316844   -3.328555   -1.426826
C       -0.227772   -1.581728   -6.484676
H       -0.266536   -1.967310   -7.507058
H       -1.248763   -1.526768   -6.090204
H        0.160144   -0.558131   -6.512175
C       -0.936122    0.404095    1.430123
H       -1.609569   -0.350959    1.850152
C       -0.632762    0.084889    0.091963
N       -0.392894   -0.156015   -1.029530
Al        0.632272    0.641096    2.802680
Fe        2.691811    1.467440    2.194888
N       -0.573396    1.541937    4.112911
N        0.406579   -1.113261    3.698320
H        1.353378    2.282115    2.280921
H        1.971335    0.245133    1.525542
H        2.395000    0.841688    3.598321
P        2.817809    2.250952    0.149573
P        4.499522    0.223345    2.115652
P        3.566559    3.155307    3.290226
C       -1.651374    0.887150    4.561809
C       -0.407163    2.887688    4.565416
C       -0.759881   -1.440352    4.259011
C        1.410992   -2.131855    3.654672
C        1.316245    3.136284   -0.434560
C        3.007653    1.009286   -1.192176
C        4.105560    3.479290   -0.361624
C        4.283032   -1.446070    1.387703
C        6.000301    0.756345    1.166010
C        5.292545   -0.213429    3.721451
C        5.325749    3.687734    3.060863
C        3.559255    2.995978    5.122359
C        2.719689    4.774963    3.084497
C       -1.782922   -0.508175    4.511664
C       -2.774890    1.659791    5.210848
C        0.108882    3.090279    5.860401
C       -0.786481    3.981849    3.766405
C       -1.007057   -2.862584    4.698869
C        1.446045   -3.032604    2.575525
C        2.322516   -2.242346    4.718705
H        0.464659    2.466219   -0.319830
H        1.394090    3.425718   -1.486651
H        1.154427    4.018553    0.190212
H        3.900665    0.403284   -1.026259
H        3.071511    1.488240   -2.171387
H        2.130350    0.359871   -1.178148
H        4.011093    4.389693    0.235918
H        3.990902    3.741796   -1.418567
H        5.104650    3.067230   -0.205707
H        3.613720   -2.011173    2.032734
H        5.234232   -1.980052    1.294082
H        3.807072   -1.356742    0.408997
H        5.757568    0.829341    0.103034
H        6.805197    0.023484    1.284732
H        6.356126    1.730431    1.503456
H        5.620723    0.693441    4.235614
H        6.152625   -0.876052    3.579662
H        4.548853   -0.716502    4.341023
H        6.000174    2.891302    3.385821
H        5.534771    4.581562    3.657814
H        5.528501    3.908249    2.011300
H        2.521287    2.957174    5.449299
H        4.059984    3.838459    5.610964
H        4.046024    2.058992    5.402545
H        2.734010    5.065653    2.030755
H        3.186625    5.562965    3.684296
H        1.679835    4.652978    3.389533
H       -2.718835   -0.913561    4.875660
H       -2.472828    2.040491    6.191757
H       -3.654503    1.028619    5.346332
H       -3.049786    2.530639    4.608971
C        0.258149    4.396059    6.335404
C        0.481120    1.910048    6.714763
C       -0.639473    5.273474    4.283952
C       -1.352477    3.781995    2.390572
H       -0.863361   -3.566213    3.873915
H       -2.016535   -2.981519    5.094111
H       -0.292134   -3.146455    5.478405
C        2.370512   -4.081636    2.607231
C        0.544084   -2.842679    1.393804
C        3.255046   -3.284240    4.699345
C        2.281619   -1.257856    5.852039
H        0.668703    4.552780    7.329828
H        1.067383    2.219214    7.583930
H       -0.405478    1.377941    7.079735
H        1.058411    1.185437    6.137801
H       -0.936842    6.121291    3.671911
H       -2.211504    3.102860    2.404334
H       -1.679502    4.729119    1.954581
H       -0.602422    3.344989    1.724810
H        2.393493   -4.786889    1.780437
H       -0.498327   -2.688986    1.685254
H        0.848623   -1.955327    0.829161
H        0.588293   -3.695469    0.714330
H        3.964229   -3.372966    5.518656
H        1.295273   -1.232436    6.327473
H        3.025538   -1.498443    6.616070
H        2.480356   -0.247763    5.476376
C       -5.230430    3.148619   -3.509387
H       -6.213123    3.608996   -3.565933
C        1.791974   -4.551952   -5.222623
H        2.133639   -5.516692   -5.587469
C       -0.115548    5.485877    5.555415
H       -0.000258    6.496627    5.936281
C        3.270989   -4.211159    3.660607
H        3.990414   -5.025052    3.666662
 
B3PW91-INT-2b.log

SCF (B3PW91) =  	-5002.76602882
E(SCF)+ZPE(0 K)=  	-5001.162569
H(298 K)=  	-5001.060369
G(298 K)=  	-5001.292210
Lowest Frequency = 13.6508 cm-1

Fe        2.542991   -2.332828   -2.904059
Al        0.952697   -0.691833   -2.839163
H        2.736579   -0.888239   -2.340363
H        1.099128   -2.475492   -2.313473
H        1.907015   -1.717977   -4.199569
N       -0.746594   -0.736922   -3.794638
C       -1.522748    0.349925   -3.885498
C       -1.081712    1.641331   -3.566965
H       -1.826952    2.424929   -3.610522
C        0.242470    2.052612   -3.380756
N        1.265541    1.195170   -3.266369
C       -2.929726    0.219870   -4.413048
H       -2.918381   -0.157167   -5.441091
H       -3.441399    1.182840   -4.400446
H       -3.510859   -0.494711   -3.823570
C        0.514466    3.535860   -3.367617
H        1.076595    3.817550   -2.472499
H       -0.415386    4.104836   -3.389183
H        1.122957    3.830111   -4.228448
C       -1.274761   -1.949908   -4.341565
C       -0.999347   -2.270793   -5.681927
C       -1.578047   -3.420961   -6.227940
H       -1.368616   -3.677172   -7.263563
C       -2.683234   -3.895539   -4.141152
H       -3.327693   -4.530782   -3.538967
C       -2.093564   -2.773426   -3.550237
C       -0.108101   -1.383936   -6.504381
H       -0.456775   -0.345893   -6.499183
H       -0.054890   -1.725229   -7.541507
H        0.905286   -1.379201   -6.087087
C       -2.285469   -2.475594   -2.093247
H       -1.337392   -2.598119   -1.557840
H       -3.023046   -3.147734   -1.648570
H       -2.601118   -1.445831   -1.908271
C        2.582462    1.733671   -3.410054
C        3.335324    2.107657   -2.284308
C        4.607056    2.656112   -2.483661
H        5.193307    2.953317   -1.617697
C        4.365115    2.454828   -4.870826
H        4.761640    2.589358   -5.874172
C        3.084986    1.917133   -4.711477
C        2.788839    1.928784   -0.898732
H        3.385600    2.473358   -0.163720
H        2.795591    0.871639   -0.624414
H        1.750083    2.262362   -0.821395
C        2.236560    1.555692   -5.899521
H        1.824528    0.549972   -5.789038
H        2.812086    1.601133   -6.827692
H        1.378696    2.230882   -6.000554
P        3.238408   -2.945144   -0.911094
C        1.976529   -3.805459    0.120465
H        1.077288   -3.183999    0.128025
H        2.320999   -3.971028    1.146426
H        1.721892   -4.765951   -0.335741
C        3.713064   -1.579513    0.228182
H        4.465842   -0.951069   -0.252754
H        4.101506   -1.962721    1.177482
H        2.833385   -0.968494    0.432033
C        4.717618   -4.026606   -0.649118
H        4.636844   -4.956595   -1.212328
H        4.842731   -4.261114    0.413086
H        5.608916   -3.493203   -0.992145
P        4.490643   -2.003265   -3.857566
C        5.626454   -0.827912   -3.013729
H        5.084664    0.101267   -2.828460
H        6.516311   -0.619114   -3.616315
H        5.938393   -1.247585   -2.053186
C        5.668606   -3.394011   -4.184611
H        5.883924   -3.938575   -3.262987
H        6.607177   -3.012055   -4.599428
H        5.231331   -4.090639   -4.904593
C        4.431524   -1.270341   -5.543088
H        3.751454   -1.853938   -6.167443
H        5.423101   -1.228125   -6.005738
H        4.036065   -0.259793   -5.451681
P        2.146183   -4.317651   -3.759784
C        3.180501   -5.795391   -3.339131
H        4.241450   -5.607405   -3.505561
H        2.872719   -6.659319   -3.937327
H        3.031015   -6.039885   -2.283682
C        2.134546   -4.430720   -5.599683
H        1.386951   -3.728375   -5.973248
H        1.885379   -5.440364   -5.942183
H        3.110710   -4.146142   -6.000360
C        0.503882   -5.035239   -3.375448
H        0.369691   -5.064104   -2.291493
H        0.389953   -6.041754   -3.790722
H       -0.260732   -4.383532   -3.791287
N        0.220345   -0.318498   -1.045784
C        0.419213   -0.182133    0.108078
C        0.646227    0.033339    1.451462
H        0.983623   -0.869090    1.966330
Fe       -2.707596    2.077519    2.709108
Al       -0.859444    0.823565    2.980278
H       -2.781926    0.561483    2.399027
H        1.362215    0.843303    1.572421
H       -2.286806    1.677138    4.163586
N        0.795025    1.051918    4.213634
C        1.578496    0.046646    4.604408
C        1.246358   -1.308656    4.435740
H        1.996002   -2.028276    4.742177
C       -0.035398   -1.820066    4.169019
N       -1.051159   -1.072361    3.744149
C        2.863954    0.333991    5.348986
H        2.638660    0.780409    6.323722
H        3.434923   -0.581406    5.514117
H        3.491854    1.053860    4.817174
C       -0.244820   -3.293023    4.442753
H       -0.720964   -3.791738    3.593620
H        0.701866   -3.789755    4.663078
H       -0.914101   -3.432096    5.298105
C        1.146534    2.348286    4.705777
C        0.580686    2.774930    5.922155
C        0.946532    4.020482    6.439665
H        0.501396    4.354311    7.373800
C        2.424518    4.394591    4.580163
H        3.131318    5.027947    4.049586
C        2.058210    3.168378    4.016379
C       -0.409559    1.899599    6.632543
H       -0.006785    0.898637    6.820329
H       -0.716977    2.336923    7.586299
H       -1.295126    1.768991    6.000051
C        2.585837    2.777196    2.665948
H        1.780684    2.846057    1.924140
H        3.391473    3.444081    2.347065
H        2.963857    1.750095    2.644744
C       -2.336765   -1.694922    3.738759
C       -2.801784   -2.334548    2.578972
C       -4.051290   -2.960238    2.608570
H       -4.414699   -3.456265    1.711435
C       -4.352485   -2.318167    4.908436
H       -4.954788   -2.306147    5.813808
C       -3.105102   -1.688010    4.915390
C       -1.966609   -2.341194    1.334225
H       -0.919235   -2.579472    1.544799
H       -2.346112   -3.065523    0.611864
H       -1.976949   -1.352261    0.867902
C       -2.588136   -0.989410    6.139614
H       -2.443654    0.071527    5.917330
H       -3.286669   -1.080915    6.975795
H       -1.615365   -1.381193    6.456800
P       -2.860014    2.365587    0.594649
C       -1.502609    3.235039   -0.331077
H       -0.577332    2.675894   -0.167756
H       -1.700787    3.301625   -1.405116
H       -1.372942    4.241026    0.077339
C       -3.007368    0.857837   -0.469625
H       -3.780004    0.210263   -0.047126
H       -3.249762    1.107988   -1.508399
H       -2.058147    0.324235   -0.461727
C       -4.309716    3.277351   -0.157174
H       -4.419339    4.266182    0.290882
H       -4.211277    3.383778   -1.244506
H       -5.219589    2.707993    0.056736
P       -4.751471    1.846425    3.275047
C       -5.705081    0.502549    2.425397
H       -5.152251   -0.430594    2.556021
H       -6.724087    0.389510    2.815897
H       -5.753373    0.722131    1.354371
C       -6.018736    3.207531    3.130815
H       -6.038326    3.594203    2.108932
H       -7.023185    2.860357    3.402383
H       -5.740274    4.026973    3.800783
C       -5.122749    1.378644    5.029920
H       -4.646087    2.102915    5.696084
H       -6.199087    1.333708    5.237743
H       -4.680959    0.399539    5.215940
P       -2.350264    4.141195    3.239817
C       -3.326806    5.515031    2.437261
H       -4.396197    5.300922    2.467861
H       -3.137303    6.476750    2.927916
H       -3.023604    5.599583    1.389125
C       -2.647481    4.601206    5.011861
H       -1.993366    3.989098    5.635826
H       -2.452311    5.661207    5.212222
H       -3.684489    4.365700    5.268233
C       -0.690462    4.935076    3.025075
H       -0.318847    4.707467    2.022820
H       -0.712518    6.021324    3.178517
H       -0.007390    4.489127    3.743749
C        1.874138    4.824328    5.783367
H        2.157820    5.786084    6.201561
C       -4.828081   -2.952507    3.763813
H       -5.800685   -3.436757    3.771811
C       -2.430537   -4.220388   -5.471033
H       -2.887525   -5.101070   -5.913330
C        5.125413    2.823626   -3.764517
H        6.117391    3.245109   -3.900146
 
B3PW91-TS-1a''.log

SCF (B3PW91) =  	-2646.31398435
E(SCF)+ZPE(0 K)=  	-2645.437510
H(298 K)=  	-2645.381075
G(298 K)=  	-2645.521000
Lowest Frequency = -105.6470 cm-1

Fe        0.079008    1.627142    0.698995
Al       -0.178761   -0.567747    0.302793
H        1.206170    0.556505    0.866837
H       -0.953593    0.661171    1.439846
N        1.075659   -1.843572   -0.359109
C        0.767066   -3.110043   -0.682290
C       -0.543203   -3.560372   -0.840250
H       -0.669063   -4.607227   -1.083210
C       -1.707795   -2.805072   -0.715418
N       -1.716760   -1.523039   -0.308132
C        1.880684   -4.091835   -0.930167
H        1.484723   -5.091472   -1.111580
H        2.544654   -4.129565   -0.061937
H        2.495802   -3.796904   -1.785498
C       -3.010242   -3.470441   -1.074217
H       -3.525634   -2.922822   -1.869573
H       -3.685868   -3.484277   -0.213658
H       -2.843681   -4.496408   -1.403806
C        2.439191   -1.437109   -0.524485
C        2.867481   -1.059547   -1.808078
C        4.192142   -0.649222   -1.977854
H        4.528002   -0.347728   -2.968089
C        5.091402   -0.621390   -0.909226
C        4.639073   -1.028611    0.349298
H        5.331624   -1.028555    1.188677
C        3.320995   -1.440260    0.568672
C       -2.974535   -0.837376   -0.375590
C       -3.874916   -0.898883    0.700361
C       -5.123234   -0.285416    0.553226
H       -5.828868   -0.335378    1.379996
C       -5.478888    0.405255   -0.607059
C       -4.553600    0.460527   -1.652783
H       -4.813696    0.987745   -2.568591
C       -3.306436   -0.161830   -1.562821
P        0.705822    2.308741    2.706861
C        1.960176    1.248897    3.510958
H        1.484909    0.262812    3.639149
H        2.275381    1.655301    4.477865
H        2.821146    1.148061    2.845196
C       -0.603157    2.390384    4.002144
H       -1.306033    3.194953    3.770681
H       -0.169253    2.573889    4.990233
H       -1.147213    1.445422    4.015998
C        1.466746    3.978128    2.957796
H        2.411069    4.045784    2.412641
H        1.672108    4.140412    4.020918
H        0.803470    4.768436    2.601434
P       -1.594476    3.036587    0.441802
C       -3.179408    2.528733    1.208367
H       -3.478122    1.574718    0.779408
H       -3.969419    3.268771    1.043981
H       -3.026596    2.383292    2.280173
C       -1.518505    4.776035    1.070925
H       -1.442187    4.769988    2.160841
H       -2.429610    5.316370    0.793899
H       -0.655816    5.307362    0.667933
C       -2.124291    3.351372   -1.293993
H       -1.288590    3.760374   -1.867720
H       -2.968849    4.046660   -1.340013
H       -2.417742    2.398969   -1.737117
P        1.594503    2.721026   -0.456564
C        1.628752    4.566078   -0.587027
H        0.724059    4.916215   -1.091303
H        2.496968    4.887787   -1.171363
H        1.677917    5.026446    0.400729
C        1.631224    2.310830   -2.247539
H        1.915521    1.264589   -2.340198
H        2.351369    2.929389   -2.792919
H        0.632097    2.439400   -2.670246
C        3.340623    2.380463    0.004048
H        3.537316    2.736698    1.017971
H        4.044080    2.856025   -0.687023
H        3.485302    1.299278   -0.009040
H       -0.348925    0.986983   -0.689093
C       -3.497526   -1.573831    1.986301
H       -2.922579   -2.490805    1.835388
H       -2.847293   -0.920713    2.579855
H       -4.381908   -1.798951    2.588048
C       -2.347819   -0.149517   -2.723069
H       -2.103272   -1.166191   -3.050432
H       -2.766767    0.391906   -3.575429
H       -1.401022    0.326407   -2.443273
C       -6.804417    1.111391   -0.709688
H       -7.576366    0.603467   -0.123935
H       -6.727810    2.137026   -0.327778
H       -7.148762    1.174113   -1.746355
C        2.855059   -1.903387    1.914867
H        2.040887   -1.282091    2.305912
H        2.427656   -2.910280    1.871632
H        3.671850   -1.893899    2.641120
C        1.924236   -1.147711   -2.979909
H        2.330966   -0.635355   -3.855879
H        1.737425   -2.190555   -3.262422
H        0.946280   -0.716576   -2.743756
C        6.499764   -0.123580   -1.096978
H        6.847510   -0.274492   -2.123333
H        6.562312    0.950963   -0.884267
H        7.197869   -0.629066   -0.422824
C       -0.330232   -2.403833    2.914776
C       -0.221096   -1.291525    3.722855
H        0.091897   -1.449144    4.752238
H       -0.943379   -0.498370    3.563383
N       -0.361006   -3.349844    2.195198
 
B3PW91-TS-1a'.log

SCF (B3PW91) =  	-2646.28770120
E(SCF)+ZPE(0 K)=  	-2645.413741
H(298 K)=  	-2645.356593
G(298 K)=  	-2645.498937
Lowest Frequency = -1214.4895 cm-1

Fe        0.078498    1.748222    0.399321
Al       -0.228640   -0.386730   -0.048138
H        1.253728    0.838376   -0.058757
H       -0.416275    0.064324    1.730567
N        1.022456   -1.851140   -0.374684
C        0.700280   -3.087009   -0.784640
C       -0.611536   -3.495996   -1.044299
H       -0.745938   -4.530140   -1.334734
C       -1.747075   -2.679417   -1.101236
N       -1.734355   -1.383170   -0.768387
C        1.796264   -4.092340   -1.030410
H        2.543665   -3.680844   -1.715907
H        1.394809   -5.012897   -1.455564
H        2.322096   -4.337829   -0.103740
C       -3.017046   -3.295901   -1.630818
H       -3.856392   -3.129167   -0.951117
H       -2.896243   -4.368393   -1.788227
H       -3.293479   -2.832225   -2.583549
C        2.419254   -1.529024   -0.275337
C        3.013092   -0.844144   -1.354968
C        4.352144   -0.473591   -1.264069
H        4.808437    0.060898   -2.095029
C        5.124628   -0.778732   -0.137067
C        4.522609   -1.495285    0.893312
H        5.107837   -1.758644    1.772334
C        3.177342   -1.881461    0.848459
C       -2.926347   -0.627490   -1.031621
C       -3.926981   -0.537521   -0.053191
C       -5.074185    0.205531   -0.343840
H       -5.849248    0.287596    0.415189
C       -5.248517    0.844426   -1.573286
C       -4.239596    0.720227   -2.532434
H       -4.357924    1.208675   -3.497559
C       -3.072443   -0.004177   -2.281586
P        1.314861    2.222161    2.131143
C        2.806517    1.164131    2.315528
H        2.469130    0.136688    2.454848
H        3.433007    1.462939    3.162814
H        3.382922    1.190927    1.388020
C        0.603920    2.089729    3.831813
H       -0.173374    2.844638    3.970527
H        1.374926    2.234795    4.596160
H        0.137984    1.114433    3.965435
C        2.091907    3.897488    2.309371
H        2.749817    4.102152    1.461491
H        2.678181    3.963636    3.232213
H        1.311227    4.661538    2.330330
P       -1.694316    2.861739    1.032713
C       -2.876139    2.100486    2.222293
H       -3.363885    1.263893    1.724245
H       -3.642601    2.816031    2.541091
H       -2.346733    1.708615    3.092002
C       -1.519052    4.524357    1.838729
H       -1.050612    4.416773    2.819882
H       -2.499720    4.992302    1.976167
H       -0.893457    5.179935    1.231130
C       -2.850578    3.311187   -0.330923
H       -2.341231    3.974097   -1.036013
H       -3.754143    3.806439    0.040931
H       -3.124093    2.396302   -0.858694
P        0.903331    3.132927   -1.049769
C        0.762958    4.978662   -0.925146
H       -0.290323    5.268656   -0.972639
H        1.298140    5.472831   -1.743597
H        1.172967    5.323754    0.026333
C        0.275733    2.943291   -2.778852
H        0.534619    1.947828   -3.145803
H        0.696741    3.693352   -3.457809
H       -0.814266    3.022400   -2.767052
C        2.721007    2.998358   -1.362631
H        3.268951    3.277505   -0.459137
H        3.048676    3.635583   -2.191666
H        2.959333    1.954647   -1.575232
H       -0.819101    1.219273   -0.785717
C       -3.762566   -1.236823    1.266237
H       -3.692098   -2.323663    1.144975
H       -2.845377   -0.918730    1.765655
H       -4.597071   -1.024634    1.937957
C       -1.991310   -0.123973   -3.318575
H       -1.790835   -1.168846   -3.580904
H       -2.256603    0.413272   -4.232422
H       -1.052987    0.293676   -2.939427
C       -6.466348    1.687884   -1.839655
H       -6.288368    2.726736   -1.535592
H       -6.724732    1.698664   -2.902868
H       -7.335324    1.328741   -1.280422
C        2.607490   -2.671119    1.996027
H        1.540305   -2.859069    1.880324
H        3.116385   -3.637586    2.089707
H        2.754993   -2.145973    2.945756
C        2.203053   -0.533215   -2.581558
H        2.815451   -0.062557   -3.354833
H        1.743339   -1.433676   -3.002997
H        1.386582    0.155185   -2.332132
C        6.556745   -0.324177   -0.042487
H        6.611062    0.731122    0.251388
H        7.114401   -0.901024    0.700731
H        7.071894   -0.418744   -1.003800
C       -1.423115   -0.811472    3.840073
C       -0.490499   -1.123180    2.829309
H       -0.718729   -2.059767    2.312039
H        0.541937   -1.106271    3.177176
N       -2.218357   -0.456846    4.630422
 
B3PW91-TS-1a.log

SCF (B3PW91) =  	-2646.30515385
E(SCF)+ZPE(0 K)=  	-2645.430069
H(298 K)=  	-2645.373458
G(298 K)=  	-2645.514161
Lowest Frequency = -1047.1262 cm-1

Fe       -0.831777   -0.417559    0.891540
Al        1.027184    0.596429   -0.106455
H       -0.693676    1.099527    0.561698
H       -0.047724   -0.848001   -0.394291
N        1.000758    2.184905   -1.287171
C        2.139900    2.633856   -1.832219
C        3.284087    1.844007   -1.995065
H        4.157993    2.335560   -2.404671
C        3.354049    0.449602   -1.854022
N        2.389321   -0.267948   -1.276149
C        2.201626    4.047517   -2.358208
H        1.649525    4.137459   -3.299086
H        3.234840    4.346816   -2.542360
H        1.745547    4.750200   -1.655557
C        4.555219   -0.251327   -2.440358
H        4.994830   -0.947345   -1.720143
H        5.315648    0.466584   -2.751765
H        4.265830   -0.846969   -3.312622
C       -0.165917    2.994681   -1.439087
C       -0.875002    2.989521   -2.653250
C       -2.031744    3.769363   -2.762471
C       -2.491530    4.560588   -1.711286
C       -1.743694    4.580456   -0.529160
C       -0.585792    3.818635   -0.374544
C        2.437230   -1.686772   -1.423318
C        3.020281   -2.488685   -0.428469
C        3.045077   -3.873785   -0.611316
C        2.515310   -4.479098   -1.752693
C        1.952906   -3.656703   -2.731922
C        1.899435   -2.268955   -2.584655
P       -0.779209   -2.557452    1.311798
C       -0.608334   -3.633359   -0.173967
C       -2.227698   -3.410025    2.104296
C        0.554259   -3.262737    2.380818
P       -2.535234   -0.321178   -0.452259
C       -3.431268    1.288861   -0.541770
C       -3.983989   -1.481352   -0.395339
P       -1.856520    0.180386    2.729134
C       -3.695767   -0.037377    2.903971
C       -1.728824    1.972663    3.145537
C       -1.450246   -0.581301    4.379428
C       -2.115127   -0.517768   -2.235085
H       -2.586970    3.750980   -3.698655
H       -2.067567    5.213765    0.294688
H       -2.076367    2.546216    2.282113
H       -2.313138    2.237793    4.033208
H       -0.679664    2.225999    3.311236
H       -4.231732    0.492769    2.115127
H       -3.933395   -1.101466    2.825560
H       -4.045836    0.331557    3.874042
H       -0.375577   -0.645644    4.538565
H       -1.901855   -0.004918    5.193997
H       -1.854485   -1.595551    4.416276
H       -2.360150   -3.063530    3.131211
H       -3.139833   -3.184726    1.549717
H       -2.079899   -4.495248    2.122465
H        1.517639   -3.079715    1.904111
H        0.541616   -2.751122    3.346443
H        0.429254   -4.340643    2.534608
H        0.277736   -3.321577   -0.725774
H       -0.527155   -4.693874    0.087648
H       -1.478689   -3.487844   -0.819856
H       -4.222593    1.279529   -1.299419
H       -3.865280    1.542135    0.427493
H       -2.699301    2.057437   -0.787522
H       -3.641345   -2.505448   -0.568088
H       -4.471705   -1.440519    0.580635
H       -4.717846   -1.225471   -1.167804
H       -1.374528    0.244347   -2.477401
H       -1.660315   -1.499748   -2.387114
H       -2.984905   -0.401966   -2.891429
H        1.533307   -4.106770   -3.629621
H        3.494550   -4.495131    0.160967
H        0.603383   -0.179156    2.307659
C       -0.391751    2.213671   -3.850717
H       -1.225074    1.739681   -4.378095
H        0.104130    2.879123   -4.568428
H        0.330090    1.443997   -3.572750
C        0.236818    3.911172    0.877892
H        0.300753    2.941436    1.376218
H        1.268160    4.204939    0.655854
H       -0.189956    4.633277    1.578917
C       -3.772581    5.342653   -1.826530
H       -4.614395    4.770352   -1.417386
H       -3.720151    6.284314   -1.271025
H       -4.010890    5.575092   -2.868756
C        3.613724   -1.862484    0.800858
H        4.290534   -1.039028    0.555153
H        2.826888   -1.426272    1.420956
H        4.156416   -2.599088    1.399405
C        1.277330   -1.399079   -3.639698
H        0.831196   -1.997215   -4.438424
H        0.499048   -0.771582   -3.199553
H        2.007850   -0.718129   -4.091439
C        2.504484   -5.977197   -1.900176
H        2.544477   -6.278978   -2.951276
H        3.349692   -6.439172   -1.380920
H        1.587329   -6.402029   -1.473430
C        1.549877    0.209961    3.201690
H        2.045982   -0.679729    3.598397
H        1.071639    0.783617    3.997709
C        2.331594    0.986513    2.330829
N        2.416012    1.336923    1.184089
 
B3PW91-TS-1b''.log

SCF (B3PW91) =  	-2567.69376888
E(SCF)+ZPE(0 K)=  	-2566.872135
H(298 K)=  	-2566.819512
G(298 K)=  	-2566.950370
Lowest Frequency = -108.1151 cm-1

Fe        0.078745    1.631745    0.703383
Al       -0.177649   -0.562431    0.308780
H        1.207950    0.561996    0.868973
H       -0.952229    0.664351    1.445932
N        1.077568   -1.837570   -0.356014
C        0.768124   -3.104363   -0.678661
C       -0.542156   -3.554061   -0.836685
H       -0.668068   -4.601227   -1.078056
C       -1.706808   -2.798943   -0.713605
N       -1.716401   -1.516253   -0.307259
C        1.880424   -4.087757   -0.926254
H        1.482842   -5.086899   -1.106526
H        2.545001   -4.126035   -0.058516
H        2.495282   -3.794738   -1.782472
C       -3.008155   -3.466060   -1.073255
H       -3.522365   -2.921664   -1.871590
H       -3.685606   -3.478149   -0.214096
H       -2.840014   -4.492811   -1.399404
C        2.442407   -1.435940   -0.524518
C        2.864608   -1.063662   -1.813303
C        4.194631   -0.671987   -1.992600
H        4.532968   -0.377331   -2.982886
C        4.648540   -1.053177    0.346545
H        5.345721   -1.058915    1.180619
C        3.323772   -1.445972    0.569967
C       -2.975845   -0.833876   -0.381565
C       -3.876550   -0.897254    0.695356
C       -5.132709   -0.299013    0.539977
H       -5.843463   -0.349521    1.360835
C       -4.555320    0.443942   -1.679314
H       -4.817656    0.964455   -2.597018
C       -3.301395   -0.165361   -1.575872
P        0.707590    2.313902    2.710831
C        1.963120    1.254487    3.513717
H        1.489199    0.267800    3.640366
H        2.277440    1.659958    4.481273
H        2.824600    1.155749    2.848354
C       -0.600134    2.393424    4.007390
H       -1.305500    3.195960    3.776594
H       -0.165512    2.578347    4.994885
H       -1.141553    1.446962    4.022152
C        1.468281    3.983286    2.961125
H        2.411969    4.051131    2.414860
H        1.674915    4.145283    4.024030
H        0.804419    4.773570    2.605857
P       -1.595682    3.040004    0.449480
C       -3.178524    2.527207    1.216702
H       -3.479617    1.577676    0.779429
H       -3.968641    3.268775    1.061245
H       -3.021971    2.371781    2.286550
C       -1.521184    4.778469    1.080855
H       -1.444312    4.771310    2.170707
H       -2.433011    5.318047    0.804870
H       -0.659240    5.311098    0.677978
C       -2.127152    3.356066   -1.285544
H       -1.293733    3.770977   -1.858345
H       -2.975393    4.046882   -1.329852
H       -2.415227    2.403145   -1.731249
P        1.589990    2.727941   -0.454849
C        1.624272    4.572974   -0.582613
H        0.718578    4.924208   -1.084296
H        2.491274    4.895082   -1.168476
H        1.675974    5.031955    0.405626
C        1.621672    2.319830   -2.246507
H        1.905386    1.273552   -2.341420
H        2.340464    2.938869   -2.793066
H        0.621550    2.448968   -2.666667
C        3.336250    2.384024    0.000630
H        3.533696    2.730119    1.017916
H        4.039325    2.866073   -0.686135
H        3.481800    1.303137   -0.023530
H       -0.350989    0.991519   -0.683956
C       -3.491954   -1.559131    1.985671
H       -2.919683   -2.478814    1.840817
H       -2.837261   -0.900417    2.567960
H       -4.372929   -1.776518    2.595066
C       -2.331561   -0.149648   -2.726540
H       -2.077534   -1.165484   -3.049212
H       -2.746213    0.386931   -3.583993
H       -1.390707    0.333292   -2.439034
C        2.852215   -1.900297    1.916944
H        2.040673   -1.273333    2.304255
H        2.419634   -2.905183    1.876845
H        3.667855   -1.892590    2.644444
C        1.910999   -1.143310   -2.977167
H        2.315470   -0.634192   -3.856025
H        1.713588   -2.184580   -3.258371
H        0.938447   -0.704414   -2.733696
C       -0.329365   -2.401138    2.913510
C       -0.215837   -1.289558    3.721775
H        0.111475   -1.447539    4.746629
H       -0.944242   -0.499848    3.573711
N       -0.363391   -3.346530    2.193209
C       -5.472040    0.368295   -0.633342
H       -6.449019    0.833163   -0.731746
C        5.082653   -0.666774   -0.919644
H        6.114342   -0.361035   -1.069984
 
B3PW91-TS-1b'.log

SCF (B3PW91) =  	-2567.66741404
E(SCF)+ZPE(0 K)=  	-2566.848401
H(298 K)=  	-2566.795023
G(298 K)=  	-2566.928304
Lowest Frequency = -1217.4003 cm-1

Fe        0.074432    1.749792    0.420086
Al       -0.222032   -0.379258   -0.055549
H        1.254137    0.853085   -0.054863
H       -0.405001    0.042577    1.729263
N        1.037555   -1.830761   -0.411496
C        0.719786   -3.064195   -0.832649
C       -0.591384   -3.478347   -1.086260
H       -0.721397   -4.510145   -1.386669
C       -1.732423   -2.668659   -1.128153
N       -1.726351   -1.375586   -0.781981
C        1.819438   -4.059947   -1.100074
H        2.554860   -3.638294   -1.792401
H        1.418864   -4.979878   -1.527271
H        2.359049   -4.309135   -0.182404
C       -3.000270   -3.288877   -1.658560
H       -3.838377   -3.135211   -0.974307
H       -2.872307   -4.358812   -1.826931
H       -3.283443   -2.818127   -2.605872
C        2.433823   -1.502497   -0.323711
C        3.008800   -0.804876   -1.405768
C        4.351070   -0.434910   -1.331025
H        4.798515    0.108549   -2.159448
C        5.119430   -0.763964   -0.214729
C        4.547655   -1.482050    0.826858
H        5.145819   -1.751139    1.694089
C        3.201114   -1.866285    0.792533
C       -2.926811   -0.628698   -1.032935
C       -3.923292   -0.564984   -0.046640
C       -5.088023    0.156212   -0.328724
H       -5.864333    0.219394    0.429292
C       -5.261152    0.784262   -1.558810
C       -4.262393    0.705707   -2.526724
H       -4.394411    1.198845   -3.486435
C       -3.079953    0.002874   -2.279162
P        1.312045    2.206416    2.156129
C        2.807631    1.151409    2.323265
H        2.473414    0.121052    2.448221
H        3.433526    1.440071    3.174459
H        3.383290    1.194578    1.395983
C        0.604311    2.048140    3.855768
H       -0.175039    2.798577    4.006470
H        1.376372    2.185255    4.620486
H        0.141898    1.069557    3.976926
C        2.082204    3.882280    2.354199
H        2.738050    4.100159    1.508032
H        2.669589    3.939254    3.276906
H        1.298202    4.642579    2.385879
P       -1.702484    2.844590    1.074364
C       -2.875140    2.058995    2.256942
H       -3.356898    1.224717    1.749274
H       -3.646701    2.764074    2.586417
H       -2.340768    1.660216    3.120426
C       -1.535379    4.497274    1.901684
H       -1.063613    4.379675    2.880071
H       -2.518706    4.956832    2.047884
H       -0.915761    5.165138    1.301431
C       -2.864932    3.302199   -0.280614
H       -2.360503    3.973672   -0.981131
H       -3.769308    3.790093    0.098448
H       -3.137582    2.391363   -0.815911
P        0.886117    3.160904   -1.012024
C        0.738700    5.003711   -0.858827
H       -0.315835    5.290098   -0.899104
H        1.269314    5.511862   -1.671623
H        1.150462    5.336556    0.096213
C        0.250897    2.994621   -2.740726
H        0.514014    2.006680   -3.124632
H        0.664522    3.757646   -3.409659
H       -0.839424    3.067351   -2.722993
C        2.702292    3.037023   -1.335907
H        3.254470    3.300935   -0.430475
H        3.024074    3.689653   -2.155174
H        2.941812    1.997869   -1.568569
H       -0.824310    1.231454   -0.770268
C       -3.737413   -1.271981    1.265627
H       -4.564040   -1.068565    1.949623
H       -3.664014   -2.357720    1.135792
H       -2.815292   -0.953367    1.755213
C       -1.994217   -0.089961   -3.313928
H       -1.773937   -1.129238   -3.582472
H       -2.268027    0.447924   -4.224846
H       -1.064814    0.342997   -2.930167
C        2.639383   -2.666185    1.936899
H        1.571415   -2.852931    1.827987
H        3.148630   -3.633583    2.017563
H        2.794796   -2.149969    2.890173
C        2.178307   -0.479897   -2.614690
H        2.777781    0.001177   -3.391629
H        1.713058   -1.375563   -3.040172
H        1.365346    0.204410   -2.343486
C       -1.400926   -0.869580    3.830307
C       -0.466946   -1.161301    2.814877
H       -0.687783   -2.093680    2.286859
H        0.565677   -1.139438    3.161874
N       -2.198475   -0.531418    4.625478
H        6.163886   -0.469231   -0.166114
H       -6.171863    1.340493   -1.761750
 
B3PW91-TS-1b.log

SCF (B3PW91) =  	-2567.68515157
E(SCF)+ZPE(0 K)=  	-2566.864754
H(298 K)=  	-2566.812033
G(298 K)=  	-2566.943329
Lowest Frequency = -1054.0881 cm-1

Fe       -0.836015   -0.414448    0.894257
Al        1.022520    0.587915   -0.110954
H       -0.694280    1.101798    0.560987
H       -0.061183   -0.849961   -0.396086
N        0.999429    2.176353   -1.294291
C        2.140458    2.619649   -1.840788
C        3.279773    1.823847   -2.006184
H        4.155512    2.311386   -2.416508
C        3.344470    0.429261   -1.865116
N        2.377808   -0.285107   -1.285905
C        2.210353    4.034027   -2.363871
H        1.647925    4.132718   -3.297699
H        3.244186    4.323639   -2.559178
H        1.769966    4.739308   -1.653756
C        4.543050   -0.274993   -2.452796
H        4.985030   -0.968249   -1.731320
H        5.302862    0.441051   -2.769712
H        4.250173   -0.873978   -3.321613
C       -0.160150    2.996846   -1.443237
C       -0.868932    2.992648   -2.659441
C       -2.012916    3.791420   -2.774264
C       -1.709804    4.609613   -0.531279
C       -0.564477    3.826175   -0.376082
C        2.426923   -1.704149   -1.431860
C        3.017653   -2.500565   -0.435497
C        3.058448   -3.885995   -0.622307
C        1.952628   -3.670419   -2.750834
C        1.886026   -2.283093   -2.594744
P       -0.790509   -2.553813    1.318360
C       -0.623994   -3.631350   -0.166290
C       -2.241085   -3.400485    2.113068
C        0.541696   -3.260918    2.387707
P       -2.545979   -0.313155   -0.441506
C       -3.430362    1.302849   -0.529716
C       -4.000765   -1.464905   -0.374777
P       -1.850836    0.188170    2.736518
C       -3.690020   -0.023450    2.918465
C       -1.716466    1.979740    3.153676
C       -1.439157   -0.574567    4.384617
C       -2.137935   -0.516247   -2.226492
H       -2.570140    3.781005   -3.708138
H       -2.025449    5.249912    0.288854
H       -2.066823    2.555194    2.292705
H       -2.296417    2.245186    4.044074
H       -0.666163    2.230755    3.315572
H       -4.227052    0.506407    2.130117
H       -3.931984   -1.086853    2.844274
H       -4.035162    0.349629    3.888687
H       -1.895322   -0.003605    5.200430
H       -1.835010   -1.592159    4.418946
H       -0.364035   -0.630599    4.543847
H       -2.372907   -3.051516    3.139237
H       -3.152653   -3.174233    1.558052
H       -2.095881   -4.485976    2.133536
H        1.505378   -3.082254    1.909833
H        0.532015   -2.746813    3.352040
H        0.413239   -4.337962    2.544307
H        0.267402   -3.328816   -0.714980
H       -0.553784   -4.692391    0.095418
H       -1.490587   -3.477195   -0.815244
H       -4.230675    1.295603   -1.277778
H       -3.850867    1.565089    0.443089
H       -2.695817    2.064935   -0.788329
H       -3.664657   -2.490674   -0.550537
H       -4.482027   -1.422066    0.604212
H       -4.738078   -1.204587   -1.142408
H       -1.394912    0.241179   -2.475940
H       -1.690027   -1.501174   -2.379779
H       -3.011534   -0.397109   -2.877102
H        1.536234   -4.123131   -3.647363
H        3.514710   -4.507461    0.144332
H        0.606876   -0.177727    2.304616
C       -0.394785    2.200832   -3.849892
H       -1.234881    1.741597   -4.379452
H        0.118966    2.852155   -4.567986
H        0.309932    1.418400   -3.564155
C        0.259788    3.901407    0.876253
H        0.300247    2.931255    1.376179
H        1.298013    4.169934    0.654805
H       -0.150551    4.634534    1.575610
C        3.603285   -1.868437    0.794308
H        4.271065   -1.037474    0.549519
H        2.811507   -1.441108    1.414237
H        4.153504   -2.599600    1.392568
C        1.251653   -1.410649   -3.640062
H        0.807919   -2.006933   -4.441468
H        0.469331   -0.793940   -3.192013
H        1.974254   -0.719769   -4.089420
C        1.558702    0.210497    3.194427
H        2.052091   -0.679912    3.592853
H        1.085823    0.789454    3.989786
C        2.340446    0.979992    2.317562
N        2.422352    1.325612    1.169215
C        2.535234   -4.471296   -1.771799
H        2.576046   -5.549072   -1.901953
C       -2.438185    4.590716   -1.719725
H       -3.331199    5.200928   -1.822154
 
B3PW91-TS-2a'.log

SCF (B3PW91) =  	-5159.96454041
E(SCF)+ZPE(0 K)=  	-5158.254970
H(298 K)=  	-5158.146360
G(298 K)=  	-5158.391837
Lowest Frequency = -1273.1048 cm-1

Fe       -1.200335   -0.386633    0.718988
Al        0.570764    0.726559   -0.299394
H       -1.247737    0.985042   -0.021559
H       -0.110464   -1.006319   -0.204810
N        0.487341    2.350331   -1.473326
C        1.581803    2.825220   -2.073258
C        2.746017    2.064539   -2.256599
H        3.604362    2.576426   -2.674670
C        2.829986    0.670710   -2.151093
N        1.863661   -0.077993   -1.610450
C        1.570449    4.220185   -2.652217
H        0.889312    4.271135   -3.508587
H        2.566497    4.512071   -2.989371
H        1.209946    4.953816   -1.925956
C        4.049183    0.001890   -2.739567
H        4.424055   -0.778715   -2.071164
H        4.842149    0.730314   -2.920052
H        3.810197   -0.483828   -3.691000
C       -0.695825    3.147979   -1.530526
C       -1.566217    3.027117   -2.625911
C       -2.728896    3.801234   -2.653640
C       -3.046873    4.690212   -1.624680
C       -2.150823    4.808490   -0.560510
C       -0.978710    4.053473   -0.496211
C        1.878199   -1.474332   -1.900671
C        2.349414   -2.388983   -0.941194
C        2.344000   -3.750704   -1.243007
C        1.860217   -4.236365   -2.461339
C        1.409681   -3.309632   -3.400009
C        1.424536   -1.933850   -3.149329
P       -1.037310   -2.308846    1.734825
C       -0.716047   -3.749811    0.617689
C       -2.497212   -3.005872    2.656249
C        0.226917   -2.695179    3.031093
P       -2.653044   -0.951637   -0.770763
C       -3.707053    0.406413   -1.456908
C       -4.008399   -2.203448   -0.522330
P       -2.491569    0.587780    2.155043
C       -4.285802    0.092847    2.312050
C       -2.775579    2.392876    1.916259
C       -2.091140    0.542901    3.953890
C       -1.952223   -1.636553   -2.336733
H       -3.407590    3.697849   -3.498238
H       -2.371278    5.502483    0.248434
H       -3.155892    2.554283    0.904999
H       -3.478393    2.803497    2.650328
H       -1.822963    2.914159    1.991989
H       -4.801559    0.256909    1.362675
H       -4.362459   -0.966628    2.564044
H       -4.792120    0.678613    3.088064
H       -1.074594    0.909015    4.092943
H       -2.797145    1.129392    4.552072
H       -2.104553   -0.493199    4.301203
H       -2.704832   -2.399599    3.541732
H       -3.382752   -2.996420    2.019123
H       -2.301087   -4.034566    2.978283
H        1.221328   -2.613165    2.590412
H        0.146758   -1.963511    3.837589
H        0.101726   -3.707058    3.433730
H        0.183474   -3.543868    0.035350
H       -0.590554   -4.683981    1.176919
H       -1.545307   -3.865942   -0.084063
H       -4.284679    0.086108   -2.332066
H       -4.399341    0.751148   -0.683973
H       -3.069022    1.250967   -1.717991
H       -3.584855   -3.181707   -0.281854
H       -4.649608   -1.894123    0.306358
H       -4.621531   -2.302205   -1.425719
H       -1.228226   -0.919302   -2.724110
H       -1.395593   -2.549195   -2.111036
H       -2.715049   -1.839270   -3.097919
H        1.038525   -3.661162   -4.361311
H        2.712058   -4.453498   -0.497474
H        0.273038    0.213233    2.440630
C       -1.257203    2.060181   -3.732734
H       -2.009803    2.105879   -4.524046
H       -0.274978    2.248109   -4.179218
H       -1.233049    1.037622   -3.345585
C       -0.013983    4.208695    0.640152
H        0.123767    3.261158    1.172064
H        0.980502    4.493332    0.284934
H       -0.354115    4.965261    1.351486
C       -4.332263    5.474756   -1.646246
H       -4.222785    6.439492   -1.141062
H       -4.671541    5.663674   -2.669381
H       -5.133032    4.928033   -1.132955
C        2.830348   -1.900507    0.390661
H        3.551543   -1.082844    0.297989
H        1.986590   -1.495641    0.960638
H        3.282322   -2.710438    0.967153
C        0.990247   -0.975944   -4.225648
H        0.144857   -1.376604   -4.792846
H        0.707200   -0.008921   -3.808068
H        1.802917   -0.793137   -4.940328
C        1.802931   -5.716879   -2.730138
H        1.724145   -5.930143   -3.800268
H        2.691895   -6.228469   -2.346628
H        0.932818   -6.169838   -2.239057
C        1.517258    0.432706    3.114903
H        1.866211   -0.603250    3.166701
C        2.055445    0.997388    1.982548
N        2.078383    1.425144    0.866903
Al        2.466003    1.124013    4.873902
Fe        4.341362    2.518685    4.748418
N        0.929222    1.533742    6.098666
N        2.679690   -0.682066    5.698138
H        2.826920    2.940706    4.781447
H        4.050873    1.352018    3.773667
H        4.106841    1.540927    5.926858
P        4.444355    3.836355    2.994664
P        6.397951    1.783928    4.644006
P        4.635391    4.025910    6.309079
C        0.058950    0.567969    6.397152
C        0.654024    2.852213    6.577391
C        1.593262   -1.380429    6.043883
C        3.944026   -1.292006    5.967184
C        2.825226    4.556975    2.519448
C        4.995402    3.134056    1.381270
C        5.460680    5.388891    3.007877
C        6.711446    0.398525    3.473535
C        7.791731    2.885920    4.107976
C        7.123638    1.094526    6.188990
C        6.233121    4.932440    6.562334
C        4.398538    3.395555    8.019193
C        3.478899    5.456834    6.316759
C        0.328953   -0.799049    6.210666
C       -1.266209    0.910619    7.033588
C        0.809611    3.165410    7.943169
C        0.199330    3.842767    5.682487
C        1.715695   -2.855536    6.340681
C        4.644359   -1.989806    4.972176
C        4.458961   -1.222144    7.275350
H        2.156809    3.731355    2.277923
H        2.906253    5.226605    1.656920
H        2.415879    5.096083    3.377217
H        6.019025    2.759929    1.468075
H        4.958686    3.888556    0.588154
H        4.330265    2.310069    1.114942
H        5.115299    6.051969    3.804910
H        5.369516    5.917277    2.052766
H        6.512821    5.159439    3.185888
H        6.210272   -0.488842    3.855269
H        7.781224    0.188002    3.369230
H        6.282388    0.648861    2.501033
H        7.648788    3.171030    3.062384
H        8.750064    2.362771    4.194199
H        7.827477    3.794015    4.710270
H        7.168885    1.876930    6.951637
H        8.128491    0.689186    6.028706
H        6.461851    0.304968    6.547641
H        7.031226    4.225117    6.802480
H        6.142881    5.646432    7.388015
H        6.511171    5.474391    5.655889
H        3.398798    2.967900    8.064451
H        4.500029    4.179851    8.777174
H        5.121010    2.597093    8.205286
H        3.619338    6.051859    5.410704
H        3.620936    6.097728    7.193339
H        2.462194    5.066119    6.308997
H       -0.491236   -1.478368    6.410229
H       -1.156700    0.989304    8.119615
H       -1.998797    0.128138    6.829886
H       -1.651664    1.865003    6.670123
C        0.559623    4.471509    8.375571
C        1.179123    2.128106    8.971251
C       -0.053629    5.128611    6.164643
C       -0.119809    3.532605    4.248653
H        2.285189   -3.368773    5.561235
H        0.730843   -3.318303    6.422238
H        2.251350   -3.014514    7.282741
C        5.846971   -2.620737    5.308467
C        4.112228   -2.068649    3.571479
C        5.659011   -1.870502    7.571096
C        3.726618   -0.438818    8.324209
H        0.699716    4.705000    9.429667
C        0.132614    5.472143    7.505326
H        1.927335    2.511374    9.671841
H        0.302382    1.851261    9.569093
H        1.567982    1.219962    8.513152
H       -0.404824    5.885415    5.465417
H       -1.169154    3.233848    4.160449
H        0.024135    4.412561    3.619161
H        0.475983    2.715719    3.838030
H        6.385784   -3.161510    4.532646
C        6.373802   -2.574375    6.598930
H        3.114939   -2.518413    3.548784
H        4.018981   -1.072140    3.127178
H        4.769835   -2.664129    2.933169
H        6.052074   -1.811343    8.584346
H        2.730640   -0.851848    8.521451
H        4.279582   -0.415986    9.266863
H        3.583411    0.587865    7.975696
C       -0.076062    6.885087    7.979252
C        7.694864   -3.218420    6.924550
H        0.831107    7.482718    7.825425
H       -0.885575    7.377408    7.431342
H       -0.315162    6.921758    9.046297
H        7.717105   -3.592860    7.952741
H        7.911966   -4.054531    6.253102
H        8.514705   -2.496313    6.823838
 
B3PW91-TS-2a.log

SCF (B3PW91) =  	-5159.97732606
E(SCF)+ZPE(0 K)=  	-5158.270158
H(298 K)=  	-5158.160245
G(298 K)=  	-5158.412157
Lowest Frequency = -843.5984 cm-1

Fe        5.542311    2.096950    4.030554
Al        3.849209    3.625927    3.798115
H        5.577499    3.585785    4.490260
H        4.046089    1.879162    4.416637
H        5.056401    2.580097    2.620598
N        2.272338    3.378490    2.665792
C        1.429500    4.395964    2.455126
C        1.747094    5.729908    2.749344
H        0.950146    6.452835    2.629613
C        3.029475    6.248895    2.969768
N        4.104857    5.478356    3.174578
C        0.092846    4.137395    1.804306
H        0.237888    3.740702    0.793587
H       -0.492136    5.055477    1.735994
H       -0.485943    3.388709    2.351961
C        3.190098    7.747123    2.893088
H        3.767046    8.123928    3.741976
H        2.218069    8.242000    2.881338
H        3.737429    8.032214    1.988239
C        1.885585    2.097941    2.159978
C        2.312927    1.696500    0.884202
C        1.876987    0.466679    0.383383
H        2.210976    0.155064   -0.604488
C        1.014655   -0.360081    1.106831
C        0.613372    0.060919    2.376770
H       -0.037953   -0.578536    2.969272
C        1.054454    1.266287    2.927990
C        3.222470    2.580844    0.081500
H        2.812357    3.590520   -0.023693
H        3.400486    2.171901   -0.916618
H        4.185686    2.683418    0.593861
C        0.577184   -1.693029    0.560452
H        0.565173   -1.695691   -0.533621
H       -0.423364   -1.962099    0.912486
H        1.260332   -2.488950    0.882115
C        0.692647    1.651462    4.330466
H        1.594703    1.725989    4.946963
H        0.025322    0.912597    4.780029
H        0.215103    2.634505    4.390075
C        5.385520    6.095933    3.029227
C        6.076051    6.611578    4.137439
C        7.316621    7.223340    3.932451
H        7.848735    7.623907    4.793318
C        7.890272    7.331914    2.664932
C        7.173128    6.829351    1.577315
H        7.593369    6.910474    0.576664
C        5.928328    6.217146    1.737384
C        5.498040    6.515230    5.516831
H        6.053752    7.141656    6.218190
H        5.535406    5.483988    5.877406
H        4.445360    6.809980    5.544846
C        9.253279    7.943946    2.480126
H        9.352504    8.416927    1.498372
H       10.036998    7.179784    2.554631
H        9.461871    8.698968    3.244174
C        5.174571    5.676101    0.555732
H        4.960425    4.614805    0.701146
H        5.744878    5.795268   -0.369068
H        4.205283    6.170966    0.428114
P        5.929433    1.677897    6.153897
C        4.572289    0.791975    7.029207
H        3.659510    1.375725    6.883130
H        4.771711    0.698333    8.100585
H        4.427840   -0.198898    6.590653
C        6.096781    3.138891    7.259607
H        6.893541    3.789811    6.892388
H        6.303714    2.838288    8.291662
H        5.155385    3.692651    7.248772
C        7.413264    0.730977    6.730334
H        7.477102   -0.240705    6.239053
H        7.385510    0.584072    7.815291
H        8.313413    1.300426    6.480745
P        7.582918    2.515014    3.359246
C        8.507764    3.801228    4.297933
H        7.903866    4.710153    4.321064
H        9.479019    4.019156    3.841311
H        8.664974    3.460046    5.325000
C        8.883490    1.197599    3.294763
H        8.996474    0.732267    4.276705
H        9.846702    1.617898    2.987070
H        8.597315    0.424865    2.576354
C        7.734507    3.167009    1.646508
H        7.233579    2.482236    0.958226
H        8.779520    3.300763    1.347004
H        7.223567    4.129203    1.608779
P        5.402103    0.043179    3.275451
C        6.458308   -1.324215    3.946007
H        7.516383   -1.061596    3.931107
H        6.309165   -2.244403    3.371255
H        6.162975   -1.515594    4.981760
C        5.662556   -0.184321    1.463359
H        4.920757    0.425761    0.943257
H        5.546424   -1.230901    1.162665
H        6.658670    0.163569    1.178562
C        3.773049   -0.778014    3.462554
H        3.469705   -0.744808    4.511537
H        3.795701   -1.816201    3.114975
H        3.041228   -0.218281    2.885316
N        2.944374    4.108979    5.426934
C        3.065272    4.607044    6.505692
C        3.057277    5.222634    7.715917
H        3.907174    5.876715    7.884506
Fe        0.452186    6.337561    9.257586
Al        2.151007    4.824463    9.552448
H        0.320475    4.800916    8.958664
H        2.047487    5.957091    7.940577
H        1.176909    5.987295   10.626018
N        3.848519    4.864254   10.666263
C        4.612018    3.785885   10.836645
C        4.217992    2.487331   10.463744
H        4.956390    1.705488   10.594059
C        2.912106    2.069110   10.187092
N        1.899436    2.917932    9.990326
C        5.951660    3.909029   11.526268
H        5.839467    4.431791   12.481199
H        6.386190    2.925904   11.713438
H        6.659272    4.492226   10.930316
C        2.639477    0.584442   10.199748
H        2.096416    0.279825    9.301116
H        3.567764    0.013976   10.263163
H        2.010478    0.316070   11.054660
C        4.325891    6.102588   11.202831
C        3.794074    6.556662   12.427984
C        4.240244    7.765824   12.957817
H        3.819304    8.110559   13.900410
C        5.202624    8.547212   12.312190
C        5.737425    8.062493   11.122821
H        6.499465    8.642603   10.605070
C        5.322366    6.852079   10.553706
C        2.758844    5.746818   13.152360
H        3.067325    4.701370   13.251194
H        2.566783    6.149594   14.150381
H        1.817873    5.756620   12.589108
C        5.621781    9.877165   12.878822
H        6.582627   10.204891   12.471324
H        4.881557   10.650811   12.640921
H        5.709616    9.839109   13.969528
C        5.964283    6.423413    9.261180
H        5.687680    7.114504    8.457459
H        7.056690    6.448577    9.342477
H        5.665570    5.421531    8.953383
C        0.570918    2.395054   10.079727
C       -0.126865    2.009834    8.927776
C       -1.432802    1.531198    9.060154
H       -1.977304    1.242128    8.162980
C       -2.059767    1.429946   10.303149
C       -1.335713    1.808244   11.436428
H       -1.803487    1.738529   12.416675
C       -0.027868    2.287503   11.346699
C        0.528454    2.078020    7.582930
H        1.178637    1.211698    7.408183
H       -0.219955    2.096400    6.790826
H        1.149019    2.969300    7.480604
C       -3.494092    0.986700   10.413657
H       -4.168740    1.849184   10.345551
H       -3.765999    0.295432    9.609960
H       -3.691601    0.492470   11.369943
C        0.740601    2.683980   12.575203
H        1.121693    3.701948   12.472870
H        0.115288    2.633676   13.470384
H        1.614980    2.041318   12.733164
P       -0.181249    6.630608    7.214721
C        0.891302    7.507268    5.962619
H        1.830261    6.957109    5.862998
H        0.411177    7.558523    4.978995
H        1.118348    8.521309    6.302421
C       -0.526910    5.115141    6.208269
H       -1.182103    4.453047    6.779521
H       -0.988379    5.363646    5.245419
H        0.414399    4.597002    6.018130
C       -1.767108    7.546466    6.855046
H       -1.729329    8.540008    7.307265
H       -1.952716    7.646884    5.779081
H       -2.600072    7.001645    7.307937
P       -1.425651    6.261076   10.299853
C       -2.674748    5.019387    9.719231
H       -2.189470    4.041178    9.717562
H       -3.573498    4.987731   10.348074
H       -2.964194    5.249205    8.689630
C       -2.553108    7.734943   10.467618
H       -2.809279    8.115633    9.475686
H       -3.476752    7.492284   11.008044
H       -2.027292    8.527855   11.008382
C       -1.387029    5.776078   12.090256
H       -0.729881    6.465106   12.628804
H       -2.380622    5.773414   12.556258
H       -0.959096    4.773668   12.154186
P        1.108376    8.354614    9.598330
C        0.170880    9.819851    8.931437
H       -0.864139    9.773707    9.279586
H        0.618715   10.765666    9.257559
H        0.163690    9.797604    7.838594
C        1.218565    8.913060   11.360263
H        1.862149    8.217972   11.899724
H        1.619618    9.928680   11.458227
H        0.219243    8.872217   11.803246
C        2.800431    8.840077    9.018594
H        2.878728    8.619486    7.950478
H        3.037686    9.895828    9.200322
H        3.522162    8.214497    9.546123
 
B3PW91-TS-2b'.log

SCF (B3PW91) =  	-5002.72476358
E(SCF)+ZPE(0 K)=  	-5001.124674
H(298 K)=  	-5001.023774
G(298 K)=  	-5001.250616
Lowest Frequency = -1263.6852 cm-1

Fe       -1.183830   -0.379767    0.670508
Al        0.591608    0.741188   -0.328114
H       -1.230510    0.995038   -0.064101
H       -0.087932   -0.992438   -0.251343
N        0.510094    2.375348   -1.491447
C        1.608473    2.857094   -2.078974
C        2.775506    2.099988   -2.258759
H        3.636770    2.617688   -2.663345
C        2.862209    0.705735   -2.165573
N        1.892214   -0.051043   -1.641859
C        1.600019    4.256656   -2.646666
H        0.923531    4.314357   -3.506301
H        2.597738    4.551309   -2.976170
H        1.235784    4.984667   -1.916586
C        4.090274    0.046633   -2.746588
H        4.460913   -0.738253   -2.080833
H        4.882332    0.779627   -2.911559
H        3.864306   -0.431498   -3.705005
C       -0.672402    3.173997   -1.550765
C       -1.532552    3.058258   -2.656434
C       -2.692412    3.837877   -2.692421
C       -2.125444    4.834397   -0.576136
C       -0.957307    4.071175   -0.508510
C        1.914396   -1.443242   -1.950751
C        2.378003   -2.367011   -0.995704
C        2.390093   -3.725731   -1.319457
C        1.479135   -3.251261   -3.493893
C        1.477330   -1.880543   -3.215492
P       -1.024891   -2.307362    1.678027
C       -0.688451   -3.739843    0.555618
C       -2.490571   -3.014210    2.582133
C        0.229120   -2.696294    2.983026
P       -2.624426   -0.940330   -0.833650
C       -3.674925    0.420068   -1.519731
C       -3.978773   -2.196411   -0.604076
P       -2.488268    0.582824    2.103460
C       -4.281909    0.081940    2.243320
C       -2.775035    2.388446    1.874012
C       -2.100469    0.526869    3.904786
C       -1.908008   -1.614296   -2.397405
H       -3.365682    3.743966   -3.541043
H       -2.352592    5.523020    0.234041
H       -3.150360    2.555026    0.861755
H       -3.483308    2.792628    2.606351
H       -1.824161    2.911485    1.958734
H       -4.790638    0.250976    1.291051
H       -4.357932   -0.979285    2.487928
H       -4.795789    0.661469    3.018989
H       -1.086154    0.895186    4.053887
H       -2.812646    1.107306    4.501506
H       -2.113989   -0.511607    4.244951
H       -2.708093   -2.414402    3.469605
H       -3.370464   -3.003843    1.937304
H       -2.293786   -4.044266    2.899261
H        1.227024   -2.610060    2.551130
H        0.140590   -1.968465    3.791939
H        0.103041   -3.710256    3.380007
H        0.213748   -3.525987   -0.019349
H       -0.562175   -4.676584    1.110231
H       -1.511755   -3.856364   -0.152999
H       -4.244318    0.104437   -2.401884
H       -4.374388    0.758583   -0.750590
H       -3.036204    1.267477   -1.769548
H       -3.555319   -3.175795   -0.368074
H       -4.626844   -1.894349    0.221988
H       -4.584890   -2.289455   -1.512734
H       -1.180853   -0.894429   -2.773999
H       -1.353384   -2.528244   -2.172117
H       -2.663705   -1.812851   -3.166676
H        1.125242   -3.591489   -4.464545
H        2.751960   -4.439367   -0.582978
H        0.280042    0.217702    2.406828
C       -1.214566    2.093832   -3.762552
H       -1.963746    2.137969   -4.557133
H       -0.231312    2.286970   -4.204572
H       -1.188102    1.070880   -3.376888
C        0.000121    4.208839    0.635906
H        0.129472    3.255533    1.159669
H        0.998165    4.491913    0.289914
H       -0.340810    4.960351    1.352141
C        2.835579   -1.892974    0.349536
H        3.560243   -1.076239    0.277551
H        1.983514   -1.492267    0.910168
H        3.276608   -2.710038    0.924421
C        1.045371   -0.903412   -4.275163
H        0.210621   -1.300425   -4.860338
H        0.747852    0.051131   -3.839961
H        1.863914   -0.696359   -4.976325
C        1.520754    0.432694    3.090144
H        1.865616   -0.604597    3.139449
C        2.067511    0.999741    1.962757
N        2.096439    1.430177    0.848195
Al        2.458315    1.116753    4.858618
Fe        4.322054    2.525862    4.761528
N        0.910075    1.503400    6.078785
N        2.682041   -0.698452    5.666568
H        2.803642    2.936799    4.778984
H        4.050382    1.362613    3.776101
H        4.081151    1.540005    5.932666
P        4.437808    3.850592    3.014145
P        6.385488    1.808281    4.680882
P        4.587361    4.027897    6.332251
C        0.045307    0.526931    6.359611
C        0.613726    2.812782    6.570304
C        1.597197   -1.407040    5.996978
C        3.946279   -1.310626    5.932886
C        2.820093    4.561760    2.521488
C        5.010660    3.155141    1.405433
C        5.442214    5.410354    3.043717
C        6.722147    0.426274    3.513458
C        7.777419    2.920908    4.163246
C        7.095098    1.124730    6.235593
C        6.172038    4.951938    6.602638
C        4.344771    3.386417    8.037498
C        3.412874    5.443419    6.336452
C        0.328011   -0.835437    6.161100
C       -1.288613    0.850640    6.987978
C        0.754112    3.104344    7.944293
C        0.151305    3.805400    5.680796
C        1.724796   -2.884952    6.277220
C        4.645252   -1.999382    4.928537
C        4.453126   -1.252912    7.245779
H        2.157877    3.732180    2.276593
H        2.906439    5.229254    1.657873
H        2.400557    5.102207    3.373397
H        6.034642    2.784635    1.502647
H        4.979938    3.911709    0.614065
H        4.351817    2.329132    1.129679
H        5.081352    6.068092    3.838358
H        5.358026    5.940804    2.089125
H        6.494057    5.189310    3.233659
H        6.214738   -0.462548    3.883457
H        7.793795    0.217241    3.427685
H        6.310144    0.678639    2.534078
H        7.644568    3.207551    3.116755
H        8.738051    2.403810    4.259317
H        7.800385    3.827807    4.768036
H        7.124235    1.908288    6.997743
H        8.104567    0.726003    6.089674
H        6.434234    0.330487    6.585382
H        6.976249    4.253237    6.847518
H        6.065762    5.661517    7.430159
H        6.451918    5.500763    5.701012
H        3.350317    2.945795    8.073284
H        4.430500    4.168527    8.799610
H        5.075755    2.596413    8.226345
H        3.548422    6.039993    5.430570
H        3.543771    6.086367    7.213054
H        2.401019    5.040150    6.326487
H       -0.488565   -1.522851    6.347000
H       -1.188744    0.922319    8.075372
H       -2.010992    0.061897    6.772683
H       -1.682153    1.803206    6.628664
C        0.466795    4.396010    8.398148
C        1.143593    2.056826    8.954269
C       -0.141064    5.078531    6.179365
C       -0.135040    3.512689    4.236379
H        2.296557   -3.387529    5.492464
H        0.741660   -3.352176    6.352576
H        2.260243   -3.052705    7.217855
C        5.839449   -2.649013    5.262910
C        4.119709   -2.050315    3.524299
C        5.645543   -1.916950    7.544563
C        3.719094   -0.472048    8.295143
H        0.589063    4.618006    9.455815
H        1.872932    2.447811    9.670235
H        0.270026    1.741005    9.537201
H        1.563618    1.170633    8.481377
H       -0.501366    5.839036    5.490599
H       -1.185338    3.227797    4.119070
H        0.034091    4.398133    3.620917
H        0.461777    2.694165    3.830954
H        6.379088   -3.186165    4.486696
H        3.122272   -2.498890    3.488495
H        4.029678   -1.045711    3.098119
H        4.779744   -2.634789    2.878488
H        6.034847   -1.873723    8.558852
H        2.720770   -0.882807    8.485092
H        4.267633   -0.457865    9.240518
H        3.582036    0.557528    7.952567
C       -2.994627    4.718143   -1.656938
H       -3.902198    5.314366   -1.695058
C        1.932744   -4.172838   -2.556806
H        1.933621   -5.234402   -2.788718
C        6.338374   -2.616901    6.560465
H        7.265267   -3.129126    6.802718
C        0.019308    5.382232    7.527831
H       -0.200769    6.380581    7.895312
 
B3PW91-TS-2b.log

SCF (B3PW91) =  	-5002.73737630
E(SCF)+ZPE(0 K)=  	-5001.139894
H(298 K)=  	-5001.037520
G(298 K)=  	-5001.271416
Lowest Frequency = -1107.7787 cm-1

Fe        5.498632    2.031177    4.044158
Al        3.819627    3.574359    3.812726
H        5.548578    3.522571    4.496242
H        4.002309    1.827050    4.436215
H        5.011596    2.512570    2.633993
N        2.238874    3.338300    2.678254
C        1.405562    4.363467    2.468099
C        1.735055    5.694361    2.763753
H        0.943322    6.423076    2.648206
C        3.021407    6.203439    2.983750
N        4.092215    5.425239    3.184749
C        0.064858    4.118730    1.819289
H        0.202662    3.712594    0.811679
H       -0.505207    5.044198    1.744529
H       -0.524858    3.383180    2.372068
C        3.191281    7.701015    2.908112
H        3.770830    8.074982    3.757684
H        2.219934    8.201755    2.896598
H        3.740041    7.982881    2.002272
C        1.834852    2.061602    2.175674
C        2.258003    1.656508    0.898526
C        1.798192    0.435203    0.394164
H        2.123187    0.115954   -0.593150
C        0.529272    0.047272    2.402820
H       -0.129869   -0.582473    2.995326
C        0.994970    1.245186    2.952776
C        3.182280    2.526818    0.098559
H        2.785787    3.542179   -0.007799
H        3.356471    2.113723   -0.900452
H        4.145435    2.615363    0.611266
C        0.648775    1.639643    4.356306
H        1.554119    1.703615    4.968079
H       -0.025595    0.910562    4.811248
H        0.184889    2.629000    4.415139
C        5.375140    6.035941    3.030223
C        6.071133    6.550028    4.137205
C        7.309003    7.167175    3.924898
H        7.848907    7.571501    4.779815
C        7.147519    6.768937    1.557814
H        7.562453    6.849432    0.556591
C        5.905614    6.151526    1.731588
C        5.499554    6.448572    5.518741
H        6.071282    7.059137    6.223399
H        5.520763    5.412785    5.867299
H        4.453690    6.761085    5.556503
C        5.140861    5.603447    0.560830
H        4.911953    4.548088    0.723791
H        5.709781    5.700422   -0.366244
H        4.179189    6.110729    0.428134
P        5.887301    1.616465    6.167712
C        4.528049    0.737676    7.047240
H        3.617736    1.321784    6.895979
H        4.725840    0.650150    8.119549
H        4.382312   -0.255546    6.614300
C        6.064580    3.080308    7.268081
H        6.863996    3.725101    6.896558
H        6.273811    2.782739    8.299762
H        5.126364    3.640501    7.256965
C        7.367357    0.664384    6.744400
H        7.419862   -0.315414    6.264665
H        7.345549    0.532173    7.831828
H        8.271193    1.223848    6.480376
P        7.539658    2.429553    3.366464
C        8.473403    3.709784    4.304219
H        7.876675    4.625295    4.321250
H        9.449506    3.917913    3.852027
H        8.621748    3.369813    5.334376
C        8.829180    1.101867    3.299846
H        8.943230    0.638187    4.283392
H        9.793405    1.514344    2.986046
H        8.533776    0.328945    2.586404
C        7.690835    3.078929    1.653045
H        7.178539    2.400608    0.968432
H        8.734515    3.200377    1.349530
H        7.191148    4.045238    1.614861
P        5.341463   -0.023707    3.297829
C        6.382124   -1.396287    3.979339
H        7.443305   -1.144201    3.961127
H        6.224222   -2.317258    3.413326
H        6.085827   -1.576451    5.016597
C        5.608188   -0.261621    1.487669
H        4.880267    0.358503    0.962837
H        5.476122   -1.306882    1.190599
H        6.609394    0.067546    1.204024
C        3.701745   -0.823994    3.480267
H        3.391386   -0.779460    4.527153
H        3.713048   -1.864282    3.140778
H        2.982420   -0.258975    2.892783
N        2.921164    4.062570    5.440465
C        3.045389    4.570199    6.517093
C        3.042707    5.193960    7.719804
H        3.892811    5.850765    7.880187
Fe        0.474198    6.348207    9.245607
Al        2.150881    4.816279    9.554520
H        0.314071    4.810011    8.967930
H        2.008960    5.949992    7.974084
H        1.199383    6.002846   10.616501
N        3.847656    4.848219   10.671076
C        4.600311    3.761509   10.841012
C        4.189798    2.466812   10.474472
H        4.920693    1.678024   10.603908
C        2.878421    2.059852   10.206813
N        1.873476    2.918710   10.011928
C        5.944891    3.870883   11.523734
H        5.843067    4.394174   12.479426
H        6.369541    2.884755   11.708557
H        6.655371    4.446437   10.923860
C        2.592063    0.578278   10.229248
H        2.038216    0.274480    9.338358
H        3.515445   -0.001446   10.287374
H        1.968337    0.319921   11.092492
C        4.342195    6.080016   11.205901
C        3.817403    6.538181   12.432913
C        4.285956    7.739753   12.966694
H        3.874884    8.091719   13.911423
C        5.789754    8.014082   11.116904
H        6.557113    8.582991   10.600596
C        5.346961    6.813638   10.547298
C        2.767286    5.743282   13.152360
H        3.060209    4.692530   13.250887
H        2.577515    6.148149   14.152523
H        1.828502    5.768948   12.585879
C        5.969381    6.376290    9.247885
H        5.685925    7.066710    8.445916
H        7.061636    6.395794    9.315354
H        5.660169    5.375666    8.945207
C        0.541345    2.405403   10.106242
C       -0.154492    2.011957    8.954343
C       -1.456220    1.519497    9.091091
H       -2.000498    1.218411    8.201105
C       -1.354510    1.813484   11.477716
H       -1.819128    1.743229   12.456911
C       -0.051622    2.306887   11.377999
C        0.499713    2.080637    7.609433
H        1.143837    1.210512    7.430779
H       -0.250823    2.105834    6.818570
H        1.125060    2.966432    7.507883
C        0.720523    2.718862   12.598414
H        1.098913    3.733414   12.482629
H        0.097896    2.678303   13.496018
H        1.598029    2.077768   12.761485
P       -0.161609    6.634611    7.202351
C        0.920970    7.490543    5.947938
H        1.850052    6.925009    5.850894
H        0.439813    7.545177    4.966674
H        1.164012    8.501197    6.282665
C       -0.523974    5.117461    6.205459
H       -1.190393    4.467318    6.778206
H       -0.978915    5.366566    5.237809
H        0.411912    4.586319    6.023505
C       -1.738450    7.565653    6.839911
H       -1.687737    8.562062    7.283376
H       -1.926349    7.658926    5.762234
H       -2.576503    7.035078    7.298783
P       -1.400796    6.306141   10.297268
C       -2.658677    5.066539    9.732932
H       -2.186174    4.083721    9.752542
H       -3.559808    5.055708   10.355469
H       -2.939628    5.280365    8.697470
C       -2.512748    7.793471   10.446246
H       -2.767802    8.162268    9.449443
H       -3.436146    7.567375   10.991461
H       -1.978000    8.588854   10.973912
C       -1.362061    5.844427   12.092509
H       -0.696941    6.533543   12.621687
H       -2.354902    5.857905   12.558934
H       -0.944150    4.838889   12.169143
P        1.154292    8.360896    9.572158
C        0.235345    9.833603    8.897294
H       -0.799468    9.804257    9.248206
H        0.696848   10.774003    9.215575
H        0.224905    9.803911    7.805490
C        1.274984    8.926314   11.330981
H        1.907518    8.222342   11.874052
H        1.692733    9.933499   11.423299
H        0.275589    8.904708   11.775516
C        2.850808    8.815121    8.986964
H        2.925869    8.581069    7.922715
H        3.101574    9.870548    9.157333
H        3.564020    8.185608    9.521532
C       -2.057664    1.418003   10.342052
H       -3.072705    1.042863   10.431636
C        5.262397    8.484906   12.311534
H        5.615883    9.420797   12.737536
C        7.850557    7.273525    2.647854
H        8.814453    7.754479    2.501078
C        0.922530   -0.358253    1.130285
H        0.562498   -1.298352    0.721226
 
wB97XD-1a.log

SCF (wB97x) =  	-2513.59755136
E(SCF)+ZPE(0 K)=  	-2512.759175
H(298 K)=  	-2512.706499
G(298 K)=  	-2512.840740
Lowest Frequency = 14.6461 cm-1

Fe       -0.112134    1.300829   -0.160637
Al        0.098410   -0.903909   -0.351192
H       -1.315021    0.425473    0.262920
H        0.775859    0.482202    0.854101
N       -1.245067   -2.341804    0.019835
C       -1.019850   -3.629082    0.291218
C        0.258028   -4.184145    0.408513
H        0.311336   -5.246819    0.605306
C        1.470670   -3.488855    0.374364
N        1.558930   -2.178648    0.142912
C       -2.187900   -4.563596    0.515490
H       -2.787141   -4.228887    1.367422
H       -1.840250   -5.578344    0.710318
H       -2.856067   -4.578898   -0.349395
C        2.724040   -4.290365    0.646091
H        3.453350   -4.164433   -0.158475
H        2.491122   -5.350475    0.748817
H        3.209599   -3.949133    1.565093
C       -2.618335   -1.929327   -0.019276
C       -3.219776   -1.435231    1.146033
C       -4.553051   -1.033458    1.090831
C       -5.301164   -1.129089   -0.083260
C       -4.675955   -1.628877   -1.223676
C       -3.337444   -2.021277   -1.215817
C        2.863938   -1.595808    0.250405
C        3.673870   -1.492413   -0.886789
C        4.947071   -0.936334   -0.753257
C        5.427068   -0.488177    0.475404
C        4.600224   -0.613684    1.592074
C        3.317817   -1.152647    1.501377
P        1.721360    2.356895   -0.762191
C        3.030672    2.495664    0.529093
C        1.646379    4.137255   -1.285177
C        2.736579    1.727795   -2.169966
P       -0.747574    2.456759    1.554663
C       -2.557533    2.445818    1.935008
C       -0.424739    4.274054    1.738850
P       -1.411515    2.109799   -1.723990
C       -1.963691    3.883430   -1.650686
C       -3.060674    1.320447   -1.929681
C       -0.843939    2.077145   -3.486098
C       -0.087974    1.898267    3.187536
H       -5.021231   -0.640170    1.990962
H       -5.237187   -1.695081   -2.153279
H       -3.550207    1.236451   -0.956331
H       -3.699866    1.875909   -2.624435
H       -2.915350    0.307764   -2.306138
H       -2.557327    4.042268   -0.745813
H       -1.097594    4.547707   -1.604696
H       -2.574873    4.155069   -2.518063
H       -0.569242    1.050012   -3.738135
H       -1.618439    2.434193   -4.173907
H        0.045576    2.702226   -3.605519
H        1.092782    4.226100   -2.224256
H        1.129915    4.733420   -0.529633
H        2.649844    4.548372   -1.438110
H        3.114670    0.740348   -1.905917
H        2.101901    1.626173   -3.053565
H        3.581627    2.387913   -2.397413
H        3.305552    1.490492    0.853604
H        3.921317    3.018150    0.163131
H        2.628764    3.034186    1.392746
H       -2.792758    2.978787    2.862734
H       -3.108358    2.906741    1.110358
H       -2.889076    1.407322    2.009220
H        0.654495    4.454028    1.743950
H       -0.855261    4.813014    0.890602
H       -0.849929    4.673118    2.666082
H       -0.359438    0.851009    3.341882
H        1.003575    1.958478    3.164050
H       -0.471305    2.497806    4.020578
H        4.957770   -0.268878    2.560022
H        5.576461   -0.848290   -1.636201
C        3.175207   -1.976404   -2.223338
H        2.966826   -3.051791   -2.211672
H        2.239106   -1.473400   -2.491884
H        3.909072   -1.779723   -3.008665
C        2.434832   -1.255914    2.716384
H        2.141293   -2.290955    2.922079
H        2.942267   -0.864154    3.601336
H        1.514918   -0.682874    2.560832
C        6.784590    0.156893    0.590715
H        7.252384   -0.066393    1.553784
H        7.456944   -0.181342   -0.202349
H        6.702159    1.246842    0.511258
C       -2.429891   -1.345203    2.423534
H       -1.541593   -0.723185    2.270893
H       -3.028615   -0.907539    3.226541
H       -2.082448   -2.329860    2.755212
C       -2.665189   -2.505221   -2.474181
H       -1.799056   -1.876984   -2.713986
H       -2.290823   -3.529540   -2.372955
H       -3.354849   -2.477918   -3.321280
C       -6.752863   -0.721708   -0.110064
H       -7.053988   -0.388783   -1.107099
H       -7.401793   -1.560285    0.167060
H       -6.950215    0.091558    0.593908
 
wB97XD-1b.log

SCF (wB97x) =  	-2434.97561336
E(SCF)+ZPE(0 K)=  	-2434.192396
H(298 K)=  	-2434.143327
G(298 K)=  	-2434.269106
Lowest Frequency = 13.9624 cm-1

Fe       -0.127161    1.305662   -0.146950
Al        0.103834   -0.890816   -0.343217
H       -1.329028    0.429101    0.275617
H        0.762153    0.493936    0.874414
N       -1.234970   -2.337302    0.029806
C       -1.005358   -3.622339    0.305300
C        0.274206   -4.172498    0.423711
H        0.331119   -5.234226    0.624111
C        1.484607   -3.474843    0.379891
N        1.570350   -2.165288    0.143203
C       -2.170418   -4.560825    0.530394
H       -2.777960   -4.222220    1.374792
H       -1.819022   -5.572316    0.735507
H       -2.832849   -4.586124   -0.338801
C        2.740964   -4.274556    0.645053
H        3.462594   -4.153576   -0.167266
H        2.508962   -5.334028    0.756716
H        3.236105   -3.927163    1.556574
C       -2.610061   -1.932210   -0.013699
C       -3.214243   -1.442808    1.153235
C       -4.553846   -1.059706    1.098750
C       -5.281242   -1.174914   -0.081277
C       -4.666766   -1.663926   -1.227111
C       -3.322136   -2.036851   -1.214742
C        2.878490   -1.586679    0.235322
C        3.675264   -1.497881   -0.914256
C        4.959997   -0.964644   -0.795429
C        5.442358   -0.533891    0.434129
C        4.636835   -0.625652    1.563606
C        3.343870   -1.143884    1.482943
P        1.702591    2.358220   -0.751876
C        3.006105    2.498600    0.544418
C        1.627791    4.137014   -1.280760
C        2.720342    1.724106   -2.155579
P       -0.769588    2.467047    1.559432
C       -2.580095    2.453989    1.936718
C       -0.451824    4.286069    1.736281
P       -1.421260    2.097433   -1.720022
C       -1.976644    3.870603   -1.661541
C       -3.067207    1.301544   -1.923989
C       -0.846899    2.049794   -3.479335
C       -0.108600    1.916092    3.194131
H       -5.031304   -0.674673    1.995888
H       -5.229294   -1.742054   -2.153426
H       -3.549830    1.205495   -0.948405
H       -3.714108    1.858444   -2.610256
H       -2.918003    0.293490   -2.311643
H       -2.575908    4.033540   -0.761089
H       -1.112092    4.536711   -1.614104
H       -2.583399    4.137052   -2.533593
H       -0.576539    1.019306   -3.722186
H       -1.616915    2.404971   -4.173113
H        0.045975    2.669662   -3.600359
H        1.081529    4.221208   -2.224609
H        1.103964    4.734698   -0.531592
H        2.631177    4.550501   -1.427407
H        3.126305    0.753325   -1.871660
H        2.080432    1.583941   -3.029853
H        3.547188    2.398597   -2.405868
H        3.270334    1.493391    0.876975
H        3.903989    3.010096    0.181489
H        2.602778    3.045908    1.401830
H       -2.818844    2.987047    2.863496
H       -3.129790    2.913529    1.110582
H       -2.911183    1.415402    2.009997
H        0.626878    4.469080    1.741568
H       -0.882872    4.819950    0.885096
H       -0.878766    4.689060    2.661000
H       -0.379777    0.869448    3.352748
H        0.982909    1.975216    3.166801
H       -0.489352    2.518438    4.026311
H        5.009480   -0.282161    2.524704
H        5.584467   -0.888054   -1.681275
C        3.149036   -1.971664   -2.243831
H        2.899083   -3.037942   -2.224061
H        2.231935   -1.433702   -2.510418
H        3.884886   -1.807995   -3.034870
C        2.464117   -1.227803    2.701755
H        2.148445   -2.256050    2.908745
H        2.984591   -0.847762    3.584264
H        1.556424   -0.634324    2.550865
C       -2.422233   -1.343827    2.428642
H       -1.542260   -0.710633    2.273592
H       -3.024588   -0.913386    3.232858
H       -2.061696   -2.323861    2.760107
C       -2.636453   -2.515487   -2.467878
H       -1.786584   -1.867274   -2.713076
H       -2.235904   -3.528902   -2.358032
H       -3.325967   -2.512650   -3.315593
H        6.444035   -0.123250    0.512289
H       -6.325412   -0.879498   -0.107648
 
wB97XD-2a.log

SCF (wB97x) =  	-5160.03693617
E(SCF)+ZPE(0 K)=  	-5158.313317
H(298 K)=  	-5158.204084
G(298 K)=  	-5158.453402
Lowest Frequency = 10.1172 cm-1

Fe        6.010343    1.996406    3.978373
Al        4.163488    3.411601    4.132468
H        5.997426    3.508798    4.384428
H        4.614173    1.679315    4.622336
H        5.257958    2.389843    2.662779
N        2.477035    2.996384    3.194731
C        1.556386    3.928857    2.953998
C        1.803773    5.305206    3.039725
H        0.958504    5.958805    2.865496
C        3.054851    5.921275    3.162507
N        4.176639    5.256029    3.426105
C        0.169598    3.518500    2.512094
H        0.208245    2.995464    1.551809
H       -0.476662    4.390771    2.407607
H       -0.280848    2.828158    3.230495
C        3.109699    7.415422    2.935505
H        3.594630    7.913901    3.779302
H        2.106979    7.826698    2.812360
H        3.694506    7.656444    2.043361
C        2.126135    1.651592    2.845960
C        2.380694    1.203906    1.540825
C        1.972003   -0.079046    1.176773
H        2.168335   -0.425265    0.164034
C        1.305959   -0.917707    2.069102
C        1.074338   -0.449107    3.360513
H        0.570415   -1.093366    4.077751
C        1.491731    0.816170    3.776253
C        3.071742    2.100251    0.548115
H        2.552543    3.057598    0.433498
H        3.133603    1.623285   -0.433662
H        4.085420    2.326932    0.894664
C        0.896739   -2.311358    1.666302
H        0.697767   -2.375374    0.592839
H       -0.002812   -2.632294    2.199004
H        1.689791   -3.031755    1.897839
C        1.277438    1.255848    5.197338
H        2.229334    1.347112    5.729841
H        0.653703    0.538590    5.735211
H        0.805932    2.239829    5.260498
C        5.409183    5.958114    3.238027
C        6.070422    6.571609    4.310886
C        7.266726    7.245293    4.054507
H        7.783256    7.722384    4.884887
C        7.817303    7.321451    2.777009
C        7.131187    6.710250    1.728368
H        7.539492    6.760022    0.720909
C        5.932977    6.030219    1.938200
C        5.491399    6.556806    5.700107
H        4.688865    7.299035    5.795532
H        6.254847    6.800802    6.443526
H        5.050282    5.588056    5.946762
C        9.141463    8.002611    2.543429
H        9.968593    7.292329    2.658016
H        9.305001    8.814012    3.258123
H        9.204366    8.419902    1.534472
C        5.190150    5.389666    0.793934
H        4.959856    4.345760    1.023903
H        5.777307    5.428141   -0.127436
H        4.232708    5.887307    0.603257
P        6.791930    1.718529    6.035085
C        5.751614    0.687281    7.149794
H        4.732509    1.079544    7.115607
H        6.110503    0.704851    8.183704
H        5.736192   -0.346786    6.792620
C        6.889417    3.275076    7.000104
H        7.525057    3.989257    6.469890
H        7.275911    3.111481    8.010902
H        5.883268    3.694979    7.054006
C        8.468104    1.022662    6.398464
H        8.582483    0.032701    5.950812
H        8.638663    0.946548    7.477173
H        9.233872    1.678821    5.974224
P        7.904016    2.520812    2.957214
C        8.832445    3.943551    3.662800
H        8.153399    4.793505    3.747547
H        9.693326    4.220303    3.045268
H        9.183748    3.687216    4.666734
C        9.289471    1.301501    2.798029
H        9.560577    0.898002    3.776317
H       10.172358    1.770201    2.351575
H        8.980753    0.471038    2.156635
C        7.788805    3.028245    1.193135
H        7.219292    2.279983    0.636707
H        8.777431    3.155241    0.739959
H        7.251770    3.973820    1.143843
P        5.924660   -0.124186    3.344957
C        7.204540   -1.343700    3.900003
H        8.214187   -1.004936    3.664267
H        7.040338   -2.322363    3.437423
H        7.128833   -1.462263    4.985146
C        5.914150   -0.452061    1.531515
H        5.059589    0.073610    1.098918
H        5.833707   -1.520478    1.306517
H        6.826731   -0.058216    1.075247
C        4.438796   -1.064512    3.861029
H        4.332718   -1.002040    4.946947
H        4.491928   -2.114774    3.555627
H        3.561714   -0.602093    3.415180
N        3.587295    3.781121    5.887241
C        3.238644    3.498779    7.008943
C        2.856237    3.186806    8.239880
H        3.227105    2.207398    8.556633
Fe        0.635977    6.125685    9.281170
Al        1.953197    4.217843    9.670081
H        0.235530    4.629561    9.045950
H        2.127890    5.901122    8.841399
H        1.045787    5.756321   10.738550
N        3.418388    4.317264   11.040588
C        3.952189    3.202791   11.532478
C        3.340533    1.941942   11.440145
H        3.910792    1.099696   11.810935
C        1.993415    1.700595   11.135863
N        1.178872    2.628215   10.641553
C        5.263127    3.263354   12.286430
H        5.157598    3.879179   13.185156
H        5.584567    2.265252   12.585940
H        6.048538    3.724387   11.681350
C        1.459361    0.320200   11.453214
H        0.887856   -0.079889   10.611773
H        2.275341   -0.365048   11.686866
H        0.780398    0.351137   12.310851
C        4.079586    5.543672   11.363335
C        3.695662    6.250042   12.512842
C        4.386056    7.413296   12.853942
H        4.084889    7.959475   13.745748
C        5.457454    7.881698   12.095614
C        5.817053    7.162470   10.958072
H        6.640603    7.516864   10.341541
C        5.131744    6.013185   10.562872
C        2.559894    5.754194   13.365724
H        2.715037    4.717772   13.682915
H        2.437693    6.374190   14.258004
H        1.628634    5.776308   12.789657
C        6.172322    9.156309   12.465236
H        6.141474    9.334058   13.543950
H        7.220749    9.129984   12.154811
H        5.706960   10.019931   11.976098
C        5.495350    5.314164    9.284200
H        4.744576    5.515624    8.512066
H        6.469824    5.645711    8.914929
H        5.507185    4.228116    9.396952
C       -0.221176    2.354166   10.691436
C       -0.906511    1.839479    9.581096
C       -2.273345    1.580820    9.700853
H       -2.804462    1.180678    8.839382
C       -2.976220    1.828330   10.878058
C       -2.269627    2.332623   11.968064
H       -2.794379    2.530807   12.900617
C       -0.901910    2.592236   11.896065
C       -0.187912    1.519258    8.299668
H        0.367434    0.576611    8.388465
H       -0.898368    1.408850    7.475649
H        0.552484    2.279893    8.037335
C       -4.464671    1.602565   10.953937
H       -5.010863    2.497611   10.633884
H       -4.777314    0.779160   10.305418
H       -4.782750    1.371142   11.974467
C       -0.148390    3.106123   13.095234
H        0.491255    3.945783   12.815038
H       -0.834218    3.426778   13.884085
H        0.511615    2.338597   13.515969
P        0.268261    6.325191    7.114929
C        1.663245    6.990761    6.117582
H        2.488764    6.275342    6.171423
H        1.377138    7.121608    5.072057
H        1.996737    7.948803    6.525126
C       -0.036547    4.735251    6.248420
H       -0.920660    4.258102    6.680341
H       -0.165536    4.872906    5.170530
H        0.824089    4.088247    6.431706
C       -1.127682    7.328223    6.424342
H       -1.043284    8.369453    6.745837
H       -1.134574    7.294561    5.329758
H       -2.081223    6.935478    6.788986
P       -1.433260    6.332392   10.031272
C       -2.663696    5.142747    9.358850
H       -2.294208    4.131230    9.530958
H       -3.648193    5.258779    9.824168
H       -2.759238    5.287386    8.278734
C       -2.394406    7.904952    9.829916
H       -2.426916    8.201727    8.778978
H       -3.419636    7.785523   10.195191
H       -1.919365    8.708919   10.399200
C       -1.679497    6.092742   11.837860
H       -1.011394    6.762289   12.385243
H       -2.716265    6.274179   12.140280
H       -1.410044    5.066594   12.082324
P        1.284414    8.199094    9.694579
C        0.543839    9.627990    8.773482
H       -0.542304    9.643492    8.878433
H        0.948880   10.580397    9.130989
H        0.780371    9.531946    7.709795
C        1.107847    8.813371   11.423903
H        1.668481    8.144113   12.079930
H        1.489142    9.833429   11.537906
H        0.056562    8.790258   11.724042
C        3.054592    8.574832    9.396145
H        3.316902    8.298473    8.371883
H        3.285257    9.632080    9.564906
H        3.653448    7.962624   10.067164
 
wB97XD-2b.log

SCF (wB97x) =  	-5002.79900641
E(SCF)+ZPE(0 K)=  	-5001.185311
H(298 K)=  	-5001.083902
G(298 K)=  	-5001.314309
Lowest Frequency = 11.8424 cm-1

Fe        6.009190    1.986551    3.986907
Al        4.168097    3.405555    4.135154
H        6.000355    3.499745    4.393573
H        4.611082    1.673412    4.630112
H        5.258794    2.381981    2.669805
N        2.479035    2.989058    3.199794
C        1.558687    3.923771    2.965336
C        1.810014    5.299429    3.048868
H        0.964759    5.954436    2.880234
C        3.062643    5.913959    3.161879
N        4.185645    5.247780    3.419721
C        0.167309    3.517405    2.534375
H        0.196471    2.991491    1.575360
H       -0.476405    4.391779    2.432264
H       -0.280363    2.831136    3.258485
C        3.116913    7.407369    2.929806
H        3.608037    7.908903    3.768194
H        2.113627    7.818732    2.812251
H        3.695230    7.644790    2.032438
C        2.120007    1.646442    2.850699
C        2.364079    1.205268    1.539924
C        1.935184   -0.070017    1.168967
H        2.117611   -0.415179    0.154739
C        1.264152   -0.886966    2.071817
C        1.049308   -0.444069    3.370932
H        0.545396   -1.087609    4.086719
C        1.488656    0.814617    3.787829
C        3.062384    2.100957    0.551805
H        2.551413    3.063302    0.442204
H        3.119332    1.628384   -0.432359
H        4.078220    2.316987    0.898667
C        1.300722    1.252152    5.213205
H        2.261720    1.327693    5.731651
H        0.674861    0.541476    5.757271
H        0.844201    2.242374    5.286814
C        5.415663    5.951815    3.222099
C        6.076486    6.571676    4.293031
C        7.261997    7.263025    4.028050
H        7.780060    7.748981    4.850506
C        7.781414    7.338884    2.741734
C        7.114908    6.716785    1.691961
H        7.516469    6.770204    0.683448
C        5.927487    6.020546    1.915954
C        5.506025    6.546341    5.685515
H        4.691002    7.274111    5.786195
H        6.269918    6.803991    6.423839
H        5.082882    5.570568    5.935418
C        5.181860    5.363301    0.783146
H        4.962120    4.319666    1.023725
H        5.762630    5.398553   -0.142366
H        4.219041    5.851380    0.594625
P        6.785982    1.703333    6.045230
C        5.740408    0.671508    7.154512
H        4.723674    1.070247    7.123110
H        6.099833    0.681436    8.188328
H        5.718355   -0.360450    6.791804
C        6.880934    3.257430    7.014221
H        7.523997    3.970413    6.491411
H        7.257767    3.090442    8.028137
H        5.875841    3.680776    7.059968
C        8.460334    1.005546    6.412187
H        8.575055    0.015937    5.963901
H        8.627869    0.928217    7.491265
H        9.227721    1.661595    5.990720
P        7.905930    2.507046    2.969305
C        8.830402    3.930520    3.676839
H        8.152818    4.782794    3.749488
H        9.697889    4.203492    3.067468
H        9.169936    3.678534    4.685920
C        9.290540    1.286460    2.815216
H        9.559180    0.884181    3.794665
H       10.174726    1.754023    2.370244
H        8.982818    0.455228    2.174346
C        7.794620    3.013521    1.204713
H        7.225343    2.265948    0.647147
H        8.784218    3.139497    0.753520
H        7.258744    3.959818    1.154224
P        5.921047   -0.133306    3.351656
C        7.195259   -1.355396    3.913123
H        8.206719   -1.017696    3.683618
H        7.032212   -2.333180    3.448384
H        7.112974   -1.475145    4.997653
C        5.920107   -0.459256    1.537862
H        5.071980    0.072701    1.100120
H        5.833965   -1.526848    1.311403
H        6.838117   -0.071119    1.087646
C        4.429060   -1.068876    3.857817
H        4.308160   -0.995045    4.941460
H        4.485836   -2.121781    3.563369
H        3.557989   -0.612250    3.394377
N        3.587445    3.785512    5.886301
C        3.234671    3.503962    7.006883
C        2.847433    3.191097    8.236189
H        3.204344    2.204651    8.546885
Fe        0.636541    6.134577    9.279804
Al        1.950321    4.226725    9.666642
H        0.233554    4.638773    9.043529
H        2.128492    5.908534    8.839165
H        1.046048    5.763779   10.737344
N        3.419000    4.326636   11.035043
C        3.955799    3.209552   11.518598
C        3.342066    1.949854   11.427049
H        3.914703    1.106200   11.790780
C        1.993110    1.708943   11.130883
N        1.175138    2.637051   10.642374
C        5.274416    3.264894   12.259331
H        5.182271    3.882886   13.157976
H        5.594098    2.265726   12.556959
H        6.055346    3.720526   11.644281
C        1.462252    0.327677   11.449983
H        0.885756   -0.072517   10.611994
H        2.280320   -0.356945   11.677821
H        0.788873    0.357091   12.312078
C        4.084597    5.549716   11.361573
C        3.706060    6.245058   12.521257
C        4.408169    7.397943   12.876556
H        4.118034    7.937036   13.774625
C        5.478754    7.846898   12.112065
C        5.833608    7.157908   10.959204
H        6.655722    7.514588   10.344518
C        5.132994    6.019767   10.554589
C        2.567070    5.746477   13.368102
H        2.717667    4.706953   13.677147
H        2.446452    6.359639   14.265271
H        1.636651    5.777302   12.791188
C        5.475715    5.334176    9.262972
H        4.735012    5.578866    8.493292
H        6.461920    5.639555    8.902277
H        5.447958    4.246626    9.353110
C       -0.223723    2.357957   10.700138
C       -0.909275    1.839989    9.590094
C       -2.272587    1.561815    9.718731
H       -2.807439    1.157080    8.863492
C       -2.948855    1.797331   10.909327
C       -2.258548    2.313939   11.999342
H       -2.779291    2.503316   12.934386
C       -0.894395    2.591647   11.912841
C       -0.193034    1.534517    8.303870
H        0.382902    0.604010    8.389029
H       -0.906997    1.409046    7.485043
H        0.529985    2.309507    8.035994
C       -0.133044    3.116109   13.102307
H        0.495270    3.961093   12.813316
H       -0.813946    3.432296   13.897167
H        0.538703    2.356140   13.518228
P        0.268360    6.338174    7.113753
C        1.665050    7.001337    6.116955
H        2.489117    6.284218    6.171355
H        1.379812    7.132857    5.071232
H        1.999953    7.958824    6.524645
C       -0.040140    4.750006    6.245199
H       -0.924013    4.273147    6.677831
H       -0.171271    4.889578    5.167898
H        0.820333    4.102007    6.425923
C       -1.125419    7.345206    6.425074
H       -1.038943    8.385663    6.748415
H       -1.132501    7.313529    5.330442
H       -2.079709    6.953716    6.789070
P       -1.432852    6.340741   10.029263
C       -2.659746    5.150668    9.352355
H       -2.291769    4.139453    9.529716
H       -3.646786    5.266527    9.811556
H       -2.748494    5.292582    8.271299
C       -2.394092    7.913375    9.831399
H       -2.425485    8.213419    8.781370
H       -3.419678    7.792314   10.195009
H       -1.920011    8.715712   10.403789
C       -1.679932    6.094942   11.834894
H       -1.010645    6.760851   12.385263
H       -2.716420    6.277104   12.137619
H       -1.412695    5.067135   12.075341
P        1.286887    8.206664    9.696061
C        0.545658    9.637762    8.779376
H       -0.540439    9.652747    8.884743
H        0.950769   10.589125    9.139441
H        0.782004    9.544800    7.715362
C        1.113158    8.815448   11.427419
H        1.674542    8.143661   12.080330
H        1.494915    9.834918   11.544267
H        0.062320    8.791225   11.729063
C        3.056912    8.580833    9.395423
H        3.318581    8.299466    8.372356
H        3.288010    9.638441    9.559545
H        3.656176    7.972670   10.069875
H        8.705756    7.877627    2.558043
H       -4.010339    1.583057   10.986034
H        0.920946   -1.870606    1.766898
H        6.027615    8.735179   12.408967
 
wB97XD-3a'.log

SCF (wB97x) =  	-2646.37182360
E(SCF)+ZPE(0 K)=  	-2645.485874
H(298 K)=  	-2645.429858
G(298 K)=  	-2645.569001
Lowest Frequency = 28.3770 cm-1

Fe        0.034543    1.698249    0.842666
Al       -0.225039   -0.601773    0.626579
H        1.137390    0.596973    1.092806
H       -1.080067    0.826846    1.532884
N        1.077620   -1.739811   -0.381851
C        0.752565   -3.000220   -0.676702
C       -0.566344   -3.468647   -0.721787
H       -0.695478   -4.518576   -0.951035
C       -1.728893   -2.677528   -0.746056
N       -1.755006   -1.399543   -0.379382
C        1.836748   -3.987440   -1.050493
H        2.244093   -3.763175   -2.041039
H        1.442380   -5.004147   -1.065287
H        2.672212   -3.938627   -0.347469
C       -2.983338   -3.337282   -1.273663
H       -3.810157   -3.250350   -0.564202
H       -2.806811   -4.391739   -1.486876
H       -3.308245   -2.845072   -2.195696
C        2.396296   -1.319588   -0.744870
C        2.640748   -0.971969   -2.082921
C        3.922746   -0.573539   -2.459784
H        4.101682   -0.293081   -3.495686
C        4.974489   -0.529467   -1.547879
C        4.712789   -0.903472   -0.231391
H        5.521480   -0.886634    0.496176
C        3.440498   -1.289750    0.191422
C       -2.975917   -0.685580   -0.611581
C       -4.005488   -0.715874    0.340849
C       -5.207778   -0.070121    0.047892
H       -6.007900   -0.101003    0.784158
C       -5.401277    0.630144   -1.140198
C       -4.354972    0.658825   -2.060306
H       -4.484028    1.194838   -2.998397
C       -3.147409    0.003698   -1.821156
P        0.518152    2.363933    2.913257
C        1.640729    1.231709    3.828658
H        1.170857    0.247658    3.886151
H        1.841944    1.589294    4.843360
H        2.580607    1.141795    3.277133
C       -0.868259    2.511956    4.112597
H       -1.593754    3.251324    3.763448
H       -0.507327    2.812959    5.101223
H       -1.362606    1.540208    4.192156
C        1.384207    3.969829    3.226064
H        2.349114    3.982903    2.711609
H        1.558437    4.122283    4.295909
H        0.783613    4.800401    2.846498
P       -1.607657    3.149815    0.461696
C       -3.257610    2.662310    1.092341
H       -3.559159    1.741199    0.596638
H       -4.011426    3.436020    0.913336
H       -3.185374    2.456340    2.162970
C       -1.534662    4.872221    1.139856
H       -1.523011    4.838952    2.232329
H       -2.408432    5.451348    0.824301
H       -0.631610    5.386593    0.806984
C       -2.006800    3.533694   -1.295728
H       -1.139625    3.985683   -1.785362
H       -2.858030    4.217029   -1.378656
H       -2.246347    2.600468   -1.808070
P        1.617052    2.779313   -0.283760
C        1.701474    4.628317   -0.344192
H        0.818105    5.023941   -0.853119
H        2.589126    4.958445   -0.893218
H        1.734432    5.047111    0.663778
C        1.669950    2.443774   -2.090639
H        1.889519    1.386651   -2.233235
H        2.434601    3.041109   -2.598013
H        0.689304    2.652700   -2.525292
C        3.355000    2.403834    0.184404
H        3.522860    2.677250    1.229901
H        4.075460    2.935760   -0.445529
H        3.512130    1.328731    0.087586
H       -0.316397    1.003762   -0.522953
C       -3.821706   -1.388701    1.672750
H       -3.287816   -2.339100    1.590769
H       -3.232623   -0.755040    2.343514
H       -4.785142   -1.575171    2.153095
C       -2.048754    0.027839   -2.848795
H       -1.725778   -0.983052   -3.118447
H       -2.373374    0.538793   -3.759019
H       -1.172803    0.549134   -2.448236
C       -6.687188    1.370964   -1.403233
H       -6.896442    1.441401   -2.474307
H       -7.536637    0.878632   -0.921820
H       -6.634162    2.392673   -1.009993
C        3.210007   -1.673522    1.626357
H        2.553410   -0.947599    2.114539
H        2.727941   -2.652805    1.708402
H        4.152263   -1.708626    2.178437
C        1.529532   -1.039977   -3.097331
H        1.819645   -0.551484   -4.031027
H        1.256514   -2.075721   -3.330317
H        0.628159   -0.560065   -2.711917
C        6.344708   -0.056655   -1.960696
H        7.129632   -0.562873   -1.391788
H        6.525953   -0.235744   -3.024023
H        6.454145    1.019540   -1.784154
C       -0.955035   -1.300265    3.433855
C       -0.294227   -1.852094    2.283832
H       -0.787116   -2.785461    1.990487
H        0.730341   -2.107328    2.566757
N       -1.492079   -0.799163    4.337375
 
wB97XD-3a.log

SCF (wB97x) =  	-2646.36287011
E(SCF)+ZPE(0 K)=  	-2645.478021
H(298 K)=  	-2645.421754
G(298 K)=  	-2645.561237
Lowest Frequency = 29.3111 cm-1

Fe        0.154169    1.623185    0.841219
Al       -0.057290   -0.672849    0.620060
H        1.282556    0.545730    1.054535
H       -0.940462    0.728221    1.526389
N        1.196332   -1.788800   -0.410801
C        0.898324   -3.059929   -0.681881
C       -0.404540   -3.569820   -0.653122
H       -0.516094   -4.624870   -0.865882
C       -1.585137   -2.821375   -0.562239
N       -1.616134   -1.533931   -0.214605
C        1.995856   -4.013712   -1.096180
H        2.421396   -3.726404   -2.062345
H        1.613376   -5.031643   -1.175473
H        2.815764   -3.997478   -0.373096
C       -2.866953   -3.525349   -0.945609
H       -3.615379   -3.448179   -0.152767
H       -2.681042   -4.578534   -1.156936
H       -3.303156   -3.062125   -1.836239
C        2.515938   -1.349826   -0.740293
C        2.779226   -0.944729   -2.056533
C        4.067134   -0.527300   -2.391051
H        4.267309   -0.203746   -3.410456
C        5.099348   -0.519307   -1.454934
C        4.814751   -0.948879   -0.159625
H        5.609981   -0.961204    0.582925
C        3.536260   -1.358088    0.221737
C       -2.867797   -0.856068   -0.368168
C       -3.821101   -0.875604    0.660197
C       -5.064079   -0.284046    0.428900
H       -5.809408   -0.309963    1.220922
C       -5.366520    0.357745   -0.769993
C       -4.387161    0.391322   -1.761810
H       -4.600421    0.888520   -2.705888
C       -3.143391   -0.214018   -1.584957
P        0.640981    2.232785    2.922703
C        1.852794    1.142359    3.771477
H        1.475890    0.118058    3.746133
H        2.020573    1.445707    4.809774
H        2.799268    1.169726    3.224469
C       -0.743545    2.204087    4.133797
H       -1.532628    2.893226    3.820491
H       -0.406980    2.484161    5.137404
H       -1.149964    1.187719    4.158463
C        1.395463    3.876680    3.314261
H        2.361652    3.968327    2.809701
H        1.554732    3.992477    4.391057
H        0.750020    4.685858    2.964348
P       -1.515438    3.046621    0.492476
C       -3.159466    2.532970    1.117035
H       -3.457203    1.624062    0.599223
H       -3.917666    3.306848    0.958554
H       -3.086705    2.300238    2.181975
C       -1.473598    4.756917    1.201742
H       -1.487415    4.693097    2.293624
H       -2.347356    5.333810    0.882129
H       -0.569277    5.289494    0.903607
C       -1.928924    3.431039   -1.261235
H       -1.067628    3.886031   -1.758233
H       -2.785400    4.108232   -1.340029
H       -2.164370    2.493124   -1.769016
P        1.720944    2.754421   -0.254317
C        1.768125    4.605440   -0.262249
H        0.883555    4.995829   -0.773517
H        2.656448    4.969702   -0.788076
H        1.776799    4.996359    0.757545
C        1.804222    2.468824   -2.068147
H        2.078271    1.428190   -2.235125
H        2.544142    3.115530   -2.550913
H        0.819103    2.640553   -2.508548
C        3.458529    2.398155    0.229615
H        3.612180    2.675908    1.276489
H        4.178642    2.938932   -0.393079
H        3.629283    1.324331    0.135630
H       -0.200308    0.940098   -0.533110
C       -3.511749   -1.483309    2.000975
H       -2.949802   -2.416746    1.915486
H       -2.888295   -0.803333    2.593475
H       -4.429556   -1.675165    2.562664
C       -2.114211   -0.194317   -2.683659
H       -1.786543   -1.204832   -2.949263
H       -2.508565    0.287220   -3.582378
H       -1.223753    0.351933   -2.354578
C       -6.695694    1.040133   -0.969119
H       -6.979811    1.062127   -2.024925
H       -7.490429    0.534884   -0.413299
H       -6.657117    2.077349   -0.616754
C        3.263619   -1.796939    1.634094
H        2.697564   -1.028862    2.167937
H        2.646569   -2.698016    1.674611
H        4.196627   -1.976432    2.174377
C        1.681911   -0.978303   -3.088800
H        1.997937   -0.489630   -4.014125
H        1.389671   -2.006054   -3.332524
H        0.783887   -0.479767   -2.715063
C        6.475859   -0.025331   -1.820368
H        7.251462   -0.553791   -1.258886
H        6.678320   -0.157608   -2.886796
H        6.578598    1.042538   -1.595304
C       -0.436208   -1.628539    3.332985
C       -0.922497   -1.483382    4.569554
H       -1.880501   -1.915808    4.826769
H       -0.305629   -1.051454    5.347103
N       -0.001904   -1.756061    2.220824
 
wB97XD-3b'.log

SCF (wB97x) =  	-2567.75276472
E(SCF)+ZPE(0 K)=  	-2566.921811
H(298 K)=  	-2566.869679
G(298 K)=  	-2566.999455
Lowest Frequency = 28.1718 cm-1

Fe        0.033837    1.701207    0.847728
Al       -0.222986   -0.596547    0.627609
H        1.138018    0.600586    1.096967
H       -1.081192    0.827211    1.535364
N        1.080615   -1.733620   -0.385382
C        0.753781   -2.994846   -0.676308
C       -0.565353   -3.462592   -0.717878
H       -0.694785   -4.513356   -0.942928
C       -1.728642   -2.672603   -0.742540
N       -1.755546   -1.393440   -0.379347
C        1.835945   -3.984860   -1.048795
H        2.241798   -3.764622   -2.040863
H        1.440003   -5.000949   -1.059550
H        2.672715   -3.935293   -0.347371
C       -2.982983   -3.336350   -1.265476
H       -3.808211   -3.249163   -0.554154
H       -2.804793   -4.391028   -1.475884
H       -3.311209   -2.847856   -2.188303
C        2.399749   -1.319025   -0.753696
C        2.636969   -0.980356   -2.096995
C        3.921566   -0.599156   -2.485168
H        4.101558   -0.327331   -3.521781
C        4.963830   -0.570943   -1.567391
C        4.721282   -0.920902   -0.245132
H        5.533350   -0.904830    0.476599
C        3.444497   -1.290408    0.183512
C       -2.978798   -0.684042   -0.614245
C       -4.005416   -0.715687    0.342997
C       -5.215989   -0.085363    0.045407
H       -6.016897   -0.115725    0.778793
C       -5.398951    0.590403   -1.153848
C       -4.363254    0.638424   -2.079208
H       -4.497994    1.167106   -3.019073
C       -3.149234   -0.002969   -1.830012
P        0.514174    2.365910    2.920141
C        1.638827    1.235452    3.835117
H        1.171086    0.250351    3.891974
H        1.838713    1.592866    4.850146
H        2.579271    1.148062    3.284222
C       -0.874109    2.509256    4.117740
H       -1.600181    3.248240    3.769034
H       -0.514869    2.808996    5.107373
H       -1.366909    1.536582    4.195170
C        1.375477    3.973746    3.235454
H        2.341483    3.989867    2.723223
H        1.547032    4.125655    4.305802
H        0.773576    4.803110    2.855426
P       -1.608828    3.151656    0.466415
C       -3.258057    2.661812    1.096743
H       -3.560998    1.743575    0.596437
H       -4.012142    3.435864    0.922099
H       -3.184016    2.450583    2.166230
C       -1.537700    4.874164    1.143911
H       -1.528527    4.841220    2.236430
H       -2.411109    5.452637    0.826312
H       -0.634181    5.388809    0.812772
C       -2.006188    3.533032   -1.291811
H       -1.137945    3.983056   -1.781370
H       -2.856796    4.216738   -1.376899
H       -2.245697    2.598947   -1.802774
P        1.618910    2.783980   -0.272746
C        1.701495    4.632729   -0.334608
H        0.819299    5.026872   -0.846746
H        2.590660    4.963266   -0.880844
H        1.730625    5.052324    0.673145
C        1.680239    2.445236   -2.078744
H        1.900790    1.387777   -2.218597
H        2.446940    3.041844   -2.583715
H        0.701438    2.652951   -2.518193
C        3.354018    2.409093    0.205190
H        3.514845    2.679579    1.252523
H        4.078513    2.941976   -0.418788
H        3.512557    1.334435    0.105913
H       -0.314981    1.008626   -0.520031
C       -3.809433   -1.374547    1.679911
H       -3.277060   -2.326257    1.602999
H       -3.214213   -0.734375    2.338926
H       -4.768549   -1.555636    2.170759
C       -2.044795    0.024245   -2.851173
H       -1.716773   -0.985697   -3.118251
H       -2.366651    0.532921   -3.763612
H       -1.173112    0.549398   -2.446565
C        3.210719   -1.661383    1.621264
H        2.551238   -0.933262    2.102053
H        2.731676   -2.641564    1.710505
H        4.151927   -1.689552    2.175498
C        1.516297   -1.041082   -3.101182
H        1.806038   -0.564746   -4.041214
H        1.225815   -2.074544   -3.322886
H        0.625646   -0.544310   -2.712618
C       -0.946011   -1.304075    3.434182
C       -0.288855   -1.852708    2.280441
H       -0.782774   -2.785420    1.986810
H        0.736235   -2.109211    2.560138
N       -1.480361   -0.805741    4.340795
H        5.961183   -0.279194   -1.880745
H       -6.343655    1.081200   -1.365487
 
wB97XD-3b.log

SCF (wB97x) =  	-2567.74395558
E(SCF)+ZPE(0 K)=  	-2566.914515
H(298 K)=  	-2566.861934
G(298 K)=  	-2566.992744
Lowest Frequency = 30.0304 cm-1

Fe        0.154671    1.627739    0.844814
Al       -0.055946   -0.665919    0.619421
H        1.283466    0.550477    1.058645
H       -0.941052    0.731516    1.527537
N        1.197554   -1.780695   -0.415471
C        0.898612   -3.053052   -0.681542
C       -0.403974   -3.562951   -0.647888
H       -0.515178   -4.618939   -0.855904
C       -1.585317   -2.815787   -0.557516
N       -1.617388   -1.526870   -0.214553
C        1.994458   -4.009129   -1.095093
H        2.418413   -3.725277   -2.062992
H        1.610697   -5.026805   -1.170642
H        2.815744   -3.991950   -0.373589
C       -2.866416   -3.523902   -0.935707
H       -3.612929   -3.446571   -0.141069
H       -2.678372   -4.577186   -1.144377
H       -3.306233   -3.064665   -1.826607
C        2.517466   -1.346874   -0.750997
C        2.773051   -0.950266   -2.073030
C        4.063837   -0.550155   -2.420158
H        4.264678   -0.235162   -3.440691
C        4.822073   -0.965294   -0.177334
H        5.621301   -0.979103    0.558835
C        3.538883   -1.357172    0.211236
C       -2.871485   -0.853986   -0.370656
C       -3.821933   -0.874939    0.661887
C       -5.072677   -0.298890    0.426872
H       -5.819427   -0.324889    1.215633
C       -4.396182    0.370862   -1.779736
H       -4.614863    0.860377   -2.725016
C       -3.145853   -0.220107   -1.593468
P        0.636185    2.235798    2.928581
C        1.847907    1.146439    3.778911
H        1.474557    0.120990    3.748848
H        2.010246    1.447150    4.818823
H        2.796806    1.178759    3.236388
C       -0.751708    2.202403    4.135589
H       -1.542832    2.887802    3.819284
H       -0.419258    2.484707    5.139921
H       -1.153730    1.184283    4.159968
C        1.386577    3.880471    3.324276
H        2.353972    3.974760    2.822558
H        1.542744    3.994809    4.401666
H        0.740609    4.689026    2.973982
P       -1.513422    3.051795    0.493019
C       -3.159445    2.534883    1.109084
H       -3.458790    1.632948    0.580013
H       -3.916069    3.311304    0.957516
H       -3.088619    2.290073    2.171450
C       -1.474650    4.760247    1.206339
H       -1.494313    4.694019    2.297986
H       -2.346569    5.338020    0.883426
H       -0.568584    5.293095    0.913971
C       -1.918619    3.439785   -1.261815
H       -1.055495    3.897142   -1.753444
H       -2.775748    4.115716   -1.343396
H       -2.149633    2.502739   -1.773312
P        1.725200    2.759994   -0.243626
C        1.771898    4.610809   -0.251578
H        0.888880    5.001373   -0.765355
H        2.661911    4.975088   -0.774464
H        1.777498    5.001469    0.768350
C        1.817014    2.472441   -2.056706
H        2.089996    1.431031   -2.221518
H        2.560341    3.117368   -2.536493
H        0.834283    2.645448   -2.501999
C        3.459437    2.402874    0.250298
H        3.606185    2.677809    1.298878
H        4.183960    2.944137   -0.366362
H        3.631037    1.329395    0.153950
H       -0.197627    0.946371   -0.531648
C       -3.501961   -1.469720    2.005886
H       -2.940985   -2.404189    1.925042
H       -2.874150   -0.784631    2.587685
H       -4.415670   -1.656395    2.575874
C       -2.110028   -0.196687   -2.685750
H       -1.775507   -1.205792   -2.948115
H       -2.501940    0.281283   -3.587413
H       -1.224538    0.354903   -2.352440
C        3.263355   -1.782173    1.627260
H        2.703823   -1.005441    2.155411
H        2.639938   -2.678427    1.675686
H        4.195539   -1.964259    2.168071
C        1.665563   -0.976519   -3.094442
H        1.979982   -0.498749   -4.025952
H        1.356830   -2.001806   -3.327980
H        0.778168   -0.462711   -2.716389
C       -0.429790   -1.629763    3.329334
C       -0.912985   -1.486839    4.567243
H       -1.871586   -1.917495    4.825220
H       -0.293844   -1.057747    5.344534
N        0.001312   -1.755366    2.215620
C       -5.363928    0.318870   -0.782783
H       -6.339140    0.766973   -0.945293
C        5.087192   -0.559293   -1.479798
H        6.089785   -0.253189   -1.761715
 
wB97XD-CH3CN.log

SCF (wB97x) =  	-132.708514800
E(SCF)+ZPE(0 K)=  	-132.662684
H(298 K)=  	-132.658148
G(298 K)=  	-132.686693
Lowest Frequency = 388.9003 cm-1

C       -2.210943   -1.628543   -0.000008
C       -3.670351   -1.628561    0.000005
H       -4.044621   -1.146945    0.905837
H       -4.044593   -1.084922   -0.870033
H       -4.044579   -2.653857   -0.035797
N       -1.054026   -1.628598   -0.000004
 
wB97XD-CH3CN-solv.log

SCF (wB97x) =  	-132.716450703
E(SCF)+ZPE(0 K)=  	-132.670648
H(298 K)=  	-132.666135
G(298 K)=  	-132.694636
Lowest Frequency = 401.8283 cm-1

C       -2.214288   -1.628607    0.000039
C       -3.671667   -1.628593    0.000002
H       -4.042252   -1.146591    0.906493
H       -4.042185   -1.084510   -0.870673
H       -4.042269   -2.654599   -0.035817
N       -1.056453   -1.628528   -0.000043
 
