     13
THF							E=-232.391960468 a.u.
  O      -0.01486       -1.24487       -0.02926
  C       1.14688       -0.44494        0.15115
  H       1.47018       -0.48534        1.20290
  H       1.95314       -0.85483       -0.46611
  C       0.74882        0.97637       -0.23727
  H       0.81131        1.10748       -1.32286
  H       1.37344        1.73607        0.23865
  C      -0.71135        1.00776        0.22069
  H      -0.76457        1.18425        1.30027
  H      -1.31152        1.77086       -0.28042
  C      -1.16826       -0.41330       -0.11446
  H      -1.57626       -0.46710       -1.13410
  H      -1.93345       -0.78778        0.57504

     6
C2H4							E=-78.5620399999 a.u.
  C       0.00000        0.66378        0.00000
  H       0.92507        1.23466        0.00000
  H      -0.92507        1.23467        0.00000
  C       0.00000       -0.66378        0.00000
  H      -0.92507       -1.23466        0.00000
  H       0.92507       -1.23467        0.00000

     154
1·THF							E=-2768.60050556 a.u.
  Mo      0.24398       -0.98857        0.25822
  N       2.38671       -0.53491        0.48908
  N       1.78023        1.65721        0.06554
  O       0.87006       -2.49904       -1.38667
  C       3.49745       -1.41880        0.64307
  C       4.57728       -1.41284       -0.27440
  C       5.61403       -2.33743       -0.09909
  H       6.44533       -2.33597       -0.79809
  C       5.60568       -3.25366        0.93645
  H       6.41578       -3.96817        1.04694
  C       4.55459       -3.23903        1.84494
  H       4.56651       -3.94372        2.66848
  C       3.50546       -2.32862        1.73208
  C       4.71557       -0.44526       -1.44937
  H       3.76561        0.07703       -1.59429
  C       5.04103       -1.16170       -2.76799
  H       6.07905       -1.50942       -2.79940
  H       4.90237       -0.47624       -3.61067
  H       4.39849       -2.02962       -2.92488
  C       5.80643        0.60137       -1.16919
  H       5.55773        1.25561       -0.32842
  H       5.97339        1.23244       -2.04797
  H       6.75679        0.11041       -0.93249
  C       2.42119       -2.27946        2.79957
  H       1.45166       -2.22989        2.29014
  C       2.52366       -0.99606        3.63471
  H       3.48859       -0.94537        4.15292
  H       1.72602       -0.97152        4.38530
  H       2.41308       -0.11064        3.00701
  C       2.39262       -3.50126        3.71951
  H       2.30547       -4.43977        3.16101
  H       1.53281       -3.43348        4.39188
  H       3.28750       -3.56105        4.34931
  C       2.69096        0.75351        0.38108
  H       3.71439        1.08067        0.56649
  C       2.21409        3.01694        0.06258
  C       2.43260        3.66934       -1.16645
  C       2.81809        5.01149       -1.15345
  H       2.98726        5.52529       -2.09635
  C       3.00549        5.69336        0.04106
  H       3.31227        6.73518        0.03387
  C       2.80843        5.03234        1.24718
  H       2.96972        5.56787        2.17834
  C       2.41041        3.69431        1.28470
  C       2.21636        2.99558        2.62252
  H       1.59934        2.11074        2.43925
  C       3.55560        2.53735        3.21888
  H       4.08333        1.83876        2.56423
  H       3.39668        2.03681        4.18028
  H       4.21549        3.39591        3.38985
  C       1.48087        3.87688        3.63778
  H       1.15253        3.27826        4.49404
  H       0.60405        4.35007        3.18992
  H       2.12370        4.67271        4.03024
  C       2.27092        2.94465       -2.49222
  H       2.01045        1.90722       -2.27101
  C       1.11670        3.53482       -3.30673
  H       0.20154        3.57367       -2.71090
  H       0.91622        2.91981       -4.19073
  H       1.33911        4.55395       -3.64502
  C       3.56991        2.94283       -3.30435
  H       3.85698        3.95346       -3.61695
  H       3.45103        2.33817       -4.21037
  H       4.39778        2.52804       -2.72319
  C       1.32750       -3.79688       -0.95948
  H       0.49647       -4.50440       -1.06455
  H       1.61003       -3.73473        0.09574
  C       2.50072       -4.12739       -1.87176
  H       3.42359       -3.70591       -1.46096
  H       2.63294       -5.20431       -1.99573
  C       2.11117       -3.41286       -3.16944
  H       1.40252       -4.01573       -3.74317
  H       2.96361       -3.19837       -3.81702
  C       1.44818       -2.13979       -2.65595
  H       2.16644       -1.33195       -2.48499
  H       0.64500       -1.76305       -3.29319
  Mo     -0.24396        0.98856       -0.25826
  N      -2.38668        0.53490       -0.48918
  N      -1.78022       -1.65721       -0.06553
  O      -0.87003        2.49905        1.38663
  C      -3.49742        1.41878       -0.64325
  C      -4.57728        1.41288        0.27419
  C      -5.61403        2.33747        0.09876
  H      -6.44535        2.33607        0.79774
  C      -5.60564        3.25361       -0.93685
  H      -6.41574        3.96811       -1.04743
  C      -4.55452        3.23890       -1.84531
  H      -4.56642        3.94353       -2.66891
  C      -3.50539        2.32851       -1.73233
  C      -4.71561        0.44540        1.44924
  H      -3.76567       -0.07690        1.59420
  C      -5.04105        1.16195        2.76780
  H      -6.07906        1.50972        2.79917
  H      -4.90244        0.47654        3.61053
  H      -4.39848        2.02985        2.92464
  C      -5.80649       -0.60122        1.16912
  H      -5.55781       -1.25552        0.32840
  H      -5.97345       -1.23224        2.04795
  H      -6.75684       -0.11027        0.93241
  C      -2.42109        2.27923       -2.79978
  H      -1.45158        2.22968       -2.29031
  C      -2.52355        0.99575       -3.63479
  H      -3.48846        0.94503       -4.15303
  H      -1.72588        0.97111       -4.38535
  H      -2.41301        0.11039       -3.00699
  C      -2.39245        3.50093       -3.71983
  H      -2.30530        4.43950       -3.16143
  H      -1.53262        3.43306       -4.39218
  H      -3.28730        3.56070       -4.34968
  C      -2.69094       -0.75352       -0.38112
  H      -3.71438       -1.08068       -0.56651
  C      -2.21412       -3.01693       -0.06239
  C      -2.43266       -3.66915        1.16673
  C      -2.81819       -5.01129        1.15393
  H      -2.98738       -5.52494        2.09690
  C      -3.00560       -5.69332       -0.04048
  H      -3.31241       -6.73513       -0.03314
  C      -2.80852       -5.03249       -1.24670
  H      -2.96983       -5.56815       -2.17778
  C      -2.41047       -3.69447       -1.28441
  C      -2.21640       -2.99595       -2.62234
  H      -1.59937       -2.11110       -2.43921
  C      -3.55564       -2.53780       -3.21878
  H      -4.08336       -1.83910       -2.56425
  H      -3.39671       -2.03742       -4.18027
  H      -4.21555       -3.39637       -3.38961
  C      -1.48094       -3.87744       -3.63746
  H      -1.15258       -3.27897       -4.49381
  H      -0.60414       -4.35058       -3.18952
  H      -2.12379       -4.67331       -4.02979
  C      -2.27101       -2.94425        2.49239
  H      -2.01048       -1.90686        2.27103
  C      -1.11685       -3.53434        3.30706
  H      -0.20165       -3.57329        2.71130
  H      -0.91642       -2.91920        4.19099
  H      -1.33930       -4.55341        3.64548
  C      -3.57003       -2.94223        3.30446
  H      -3.85717       -3.95280        3.61720
  H      -3.45117       -2.33743        4.21038
  H      -4.39786       -2.52750        2.72319
  C      -1.32733        3.79694        0.95943
  H      -0.49624        4.50437        1.06455
  H      -1.60983        3.73484       -0.09579
  C      -2.50055        4.12755        1.87168
  H      -3.42345        3.70618        1.46083
  H      -2.63266        5.20448        1.99568
  C      -2.11112        3.41294        3.16936
  H      -1.40243        4.01571        3.74313
  H      -2.96362        3.19853        3.81690
  C      -1.44827        2.13980        2.65585
  H      -2.16662        1.33206        2.48481
  H      -0.64517        1.76294        3.29312
  H       0.07155        0.62491       -1.93711
  H      -0.07149       -0.62490        1.93706
     141
1'(x1TFH)						E=-2536.17990831 a.u.
  Mo     -0.05437       -0.86483        0.16444
  N       2.12702       -0.79765        0.37862
  N       1.92713        1.49539        0.16757
  O       0.18644       -2.43884       -1.50174
  C       3.05848       -1.87577        0.36647
  C       4.05786       -1.94225       -0.63297
  C       4.95987       -3.01150       -0.60666
  H       5.74251       -3.06253       -1.35823
  C       4.86461       -4.01457        0.34267
  H       5.56992       -4.84015        0.34204
  C       3.85416       -3.95944        1.29631
  H       3.78446       -4.75356        2.03124
  C       2.94694       -2.90204        1.33531
  C       4.18439       -0.92763       -1.76782
  H       3.27615       -0.31850       -1.78387
  C       4.29545       -1.61010       -3.13965
  H       5.28393       -2.05613       -3.29401
  H       4.14308       -0.87593       -3.93780
  H       3.55452       -2.40314       -3.25989
  C       5.38674        0.00923       -1.58262
  H       5.30788        0.62415       -0.68221
  H       5.47738        0.68192       -2.44174
  H       6.31681       -0.56600       -1.51047
  C       1.87566       -2.84058        2.41665
  H       0.93021       -2.55890        1.93084
  C       2.17973       -1.74124        3.44184
  H       3.12500       -1.94520        3.95841
  H       1.38175       -1.68752        4.19020
  H       2.24705       -0.76528        2.95849
  C       1.62890       -4.17610        3.12090
  H       1.40493       -4.98017        2.41151
  H       0.77691       -4.08379        3.80082
  H       2.48824       -4.48444        3.72661
  C       2.65748        0.41856        0.41974
  H       3.71439        0.53729        0.66557
  C       2.54405        2.76542        0.38087
  C       2.89893        3.55312       -0.73277
  C       3.48230        4.80054       -0.50758
  H       3.76042        5.42039       -1.35520
  C       3.72219        5.25941        0.78153
  H       4.18739        6.22816        0.93779
  C       3.36212        4.47581        1.86947
  H       3.54882        4.84193        2.87485
  C       2.75869        3.22793        1.69604
  C       2.35725        2.40581        2.91450
  H       1.66437        1.62582        2.58050
  C       3.57337        1.71593        3.54922
  H       4.07722        1.04647        2.84599
  H       3.27050        1.12186        4.41831
  H       4.30709        2.45779        3.88554
  C       1.62460        3.24642        3.96808
  H       1.20641        2.59532        4.74272
  H       0.80531        3.82070        3.52688
  H       2.29713        3.95257        4.46746
  C       2.63034        3.07742       -2.15085
  H       2.40890        2.00813       -2.10190
  C       1.38570        3.77052       -2.72045
  H       0.51571        3.61112       -2.07465
  H       1.13604        3.37201       -3.70958
  H       1.54435        4.85158       -2.81263
  C       3.83396        3.26973       -3.07932
  H       4.01262        4.32641       -3.30835
  H       3.66171        2.75686       -4.03172
  H       4.74901        2.86665       -2.63509
  C       0.47896       -3.80355       -1.14245
  H      -0.45764       -4.37192       -1.15990
  H       0.87997       -3.81398       -0.12628
  C       1.47858       -4.27997       -2.18494
  H       2.49318       -4.00463       -1.87938
  H       1.43807       -5.36189       -2.32773
  C       1.05052       -3.49179       -3.42759
  H       0.20222       -3.97797       -3.91699
  H       1.84809       -3.38558       -4.16628
  C       0.63531       -2.14738       -2.84068
  H       1.46913       -1.44245       -2.77065
  H      -0.18762       -1.66241       -3.37164
  Mo     -0.15751        1.18318       -0.25961
  N      -2.27969        1.19583       -0.32926
  N      -2.19222       -1.05906        0.05070
  C      -3.03852        2.40334       -0.28263
  C      -3.41264        2.92145        0.97690
  C      -4.10725        4.13013        1.01637
  H      -4.40658        4.54753        1.97273
  C      -4.41997        4.81546       -0.15245
  H      -4.96346        5.75433       -0.10231
  C      -4.03315        4.29980       -1.38178
  H      -4.28211        4.84137       -2.28979
  C      -3.33466        3.09325       -1.47212
  C      -2.98976        2.21814        2.25982
  H      -2.89366        1.15152        2.04687
  C      -1.60386        2.70952        2.69785
  H      -1.63260        3.77211        2.96482
  H      -1.23796        2.14066        3.55797
  H      -0.86107        2.60085        1.89601
  C      -3.99286        2.35801        3.40695
  H      -4.99628        2.04411        3.10326
  H      -3.68224        1.73123        4.24894
  H      -4.05757        3.38618        3.77955
  C      -2.94724        2.52261       -2.82635
  H      -2.18841        1.75540       -2.65003
  C      -4.15763        1.84815       -3.48498
  H      -4.94907        2.57817       -3.69259
  H      -3.87251        1.38000       -4.43356
  H      -4.57990        1.07454       -2.83754
  C      -2.33350        3.56948       -3.76196
  H      -1.50805        4.10334       -3.28179
  H      -1.94035        3.08277       -4.66081
  H      -3.06946        4.31208       -4.09080
  C      -2.90788        0.04080       -0.12532
  H      -3.99977        0.00999       -0.07055
  C      -2.86075       -2.30276        0.25646
  C      -3.11194       -2.74595        1.56902
  C      -3.66371       -4.01746        1.74848
  H      -3.86144       -4.37252        2.75654
  C      -3.97299       -4.82698        0.66464
  H      -4.40072       -5.81251        0.82337
  C      -3.75111       -4.36300       -0.62731
  H      -4.01738       -4.99183       -1.47177
  C      -3.19954       -3.10220       -0.85591
  C      -3.03413       -2.57122       -2.26992
  H      -2.24284       -1.81708       -2.23835
  C      -4.32896       -1.88684       -2.73132
  H      -4.63490       -1.09711       -2.04038
  H      -4.20183       -1.43974       -3.72308
  H      -5.14847       -2.61280       -2.78697
  C      -2.63069       -3.64445       -3.28468
  H      -2.33221       -3.17674       -4.22892
  H      -1.79589       -4.25169       -2.92522
  H      -3.46042       -4.32269       -3.51296
  C      -2.83716       -1.86619        2.77871
  H      -2.38382       -0.94128        2.41744
  C      -1.82121       -2.50504        3.72923
  H      -0.88401       -2.70167        3.20265
  H      -1.60063       -1.83019        4.56336
  H      -2.18619       -3.45007        4.14809
  C      -4.13815       -1.50911        3.50836
  H      -4.62825       -2.40026        3.91732
  H      -3.93515       -0.83075        4.34406
  H      -4.85121       -1.01786        2.83838
  H       0.03967        0.97280       -1.97051
  H      -0.21245       -0.38372        1.84871
     128
1''(no TFH)					E=-2303.75706468 a.u.
  Mo     -0.02729       -1.04232       -0.06976
  Mo      0.02747        1.04176        0.06696
  N      -2.15713       -1.10197       -0.09580
  N      -2.11438        1.18534       -0.01716
  N       2.11465       -1.18557        0.01580
  N       2.15714        1.10167        0.09577
  C      -2.80576        0.05603       -0.06723
  C      -2.82537        2.41687        0.07671
  C      -3.26838        2.86477        1.33571
  C      -3.93699        4.08892        1.40204
  H      -4.29696        4.44938        2.36139
  C      -4.15102        4.85234        0.26180
  H      -4.67295        5.80195        0.33328
  C      -3.69454        4.40167       -0.97162
  H      -3.86738        5.00713       -1.85601
  C      -3.02535        3.18278       -1.08885
  C       2.80589       -0.05623        0.06757
  C       2.92291        2.30385        0.11882
  C       3.21278        2.94345       -1.10402
  C       3.89844        4.15699       -1.06935
  H       4.13297        4.67031       -1.99676
  C       4.29450        4.71984        0.13986
  H       4.82847        5.66535        0.14876
  C       4.01154        4.06980        1.33327
  H       4.32783        4.51454        2.27310
  C       3.32435        2.85322        1.34803
  C      -2.92343       -2.30388       -0.11688
  C      -3.21152       -2.94259        1.10684
  C      -3.32757       -2.85359       -1.34502
  C      -3.89811       -4.15564        1.07414
  C      -4.01565       -4.06964       -1.32832
  C      -4.29690       -4.71881       -0.13404
  H      -4.13133       -4.66825        2.00227
  H      -4.33407       -4.51463       -2.26732
  H      -4.83161       -5.66392       -0.14143
  C       2.82599       -2.41692       -0.07808
  C       3.26977       -2.86417       -1.33705
  C       3.02560       -3.18329        1.08724
  C       3.93860       -4.08818       -1.40361
  C       3.69513       -4.40198        0.96979
  C       4.15222       -4.85206       -0.26361
  H       4.29912       -4.44813       -2.36295
  H       3.86768       -5.00777        1.85400
  H       4.67436       -5.80155       -0.33525
  H       3.89952       -0.07723        0.07752
  H      -3.89939        0.07712       -0.07547
  C      -3.00910       -2.17065       -2.66609
  H      -2.54197       -1.20841       -2.44095
  C       3.05263       -2.02775       -2.58909
  H       2.29582       -1.27639       -2.34961
  C       2.57257       -2.66163        2.44312
  H       1.73555       -1.97639        2.26965
  C      -2.73925       -2.32959        2.41821
  H      -2.66897       -1.24774        2.26888
  C       2.74353        2.33095       -2.41671
  H       2.67355        1.24897       -2.26821
  C       3.00398        2.16939        2.66819
  H       2.53830        1.20676        2.44178
  C      -2.57313        2.66032       -2.44470
  H      -1.73646        1.97465       -2.27126
  C      -3.05049        2.02899        2.58803
  H      -2.29355        1.27776        2.34854
  C      -4.33770        1.29415        2.98520
  H      -4.16712        0.66122        3.86294
  H      -5.13703        2.00303        3.23141
  H      -4.70072        0.65648        2.17263
  C      -2.50309        2.85075        3.75946
  H      -2.25483        2.18995        4.59678
  H      -3.22794        3.58517        4.12795
  H      -1.59211        3.38613        3.47431
  C      -3.69807       -2.56398        3.58803
  H      -3.73550       -3.61689        3.88826
  H      -3.36788       -1.99331        4.46215
  H      -4.71544       -2.24668        3.34017
  C      -1.33152       -2.83094        2.76999
  H      -0.93088       -2.30721        3.64374
  H      -1.33854       -3.90596        2.98104
  H      -0.63060       -2.68050        1.93691
  C       1.33622        2.83171       -2.77104
  H       1.34281        3.90707       -2.98032
  H       0.93812        2.30904       -3.64659
  H       0.63348        2.67917       -1.93988
  C       3.70468        2.56663       -3.58435
  H       4.72176        2.25005       -3.33439
  H       3.37687        1.99611       -4.45946
  H       3.74193        3.61971       -3.88404
  C       4.34027       -1.29315       -2.98530
  H       4.17030       -0.65958       -3.86269
  H       4.70322       -0.65617       -2.17215
  H       5.13942       -2.00217       -3.23166
  C       2.50544       -2.84879       -3.76111
  H       3.22998       -3.58368       -4.12929
  H       1.59385       -3.38352       -3.47670
  H       2.25827       -2.18759       -4.59845
  C       2.07982       -3.76070        3.38807
  H       2.89661       -4.40902        3.72364
  H       1.63655       -3.31408        4.28396
  H       1.32243       -4.39245        2.91368
  C       3.68705       -1.83613        3.10157
  H       3.34599       -1.41582        4.05380
  H       4.56757       -2.45831        3.29836
  H       3.99858       -1.00794        2.45864
  C       4.26783        1.89766        3.49178
  H       4.75469        2.82730        3.80733
  H       4.02021        1.33319        4.39692
  H       5.00006        1.31704        2.92144
  C       1.98100        2.98440        3.46837
  H       2.37888        3.96840        3.74248
  H       1.70863        2.46056        4.39109
  H       1.06580        3.13472        2.88719
  C      -4.27429       -1.89794       -3.48731
  H      -5.00481       -1.31639       -2.91573
  H      -4.02790       -1.33403       -4.39312
  H      -4.76271       -2.82721       -3.80153
  C      -1.98856       -2.98704       -3.46796
  H      -2.38815       -3.97061       -3.74116
  H      -1.71727       -2.46373       -4.39130
  H      -1.07246       -3.13846       -2.88848
  C      -2.08009        3.75866       -3.39035
  H      -1.63772        3.31135       -4.28634
  H      -2.89658        4.40748       -3.72570
  H      -1.32194        4.39001       -2.91665
  C      -3.68835        1.83513       -3.10229
  H      -3.34787        1.41396       -4.05435
  H      -4.00020        1.00755       -2.45873
  H      -4.56853        2.45775       -3.29920
  H      -0.03626        0.94678        1.79347
  H       0.03590       -0.94835       -1.79642
     147
1'·C2H4						E=-2614.75932563 a.u.
  Mo      0.16485        1.21226       -0.06018
  N       2.33005        1.12506       -0.25047
  N       2.10986       -1.14215        0.07520
  C       3.22847        2.23159       -0.37183
  C       4.08304        2.58072        0.69723
  C       4.89788        3.71034        0.56684
  H       5.55897        3.98340        1.38462
  C       4.88164        4.48332       -0.58084
  H       5.51769        5.35964       -0.66179
  C       4.05595        4.11831       -1.63766
  H       4.06626        4.71724       -2.54145
  C       3.22759        2.99869       -1.56434
  C       4.19914        1.76856        1.98201
  H       3.42475        0.99736        1.97579
  C       3.99293        2.62268        3.24003
  H       4.81700        3.32836        3.38942
  H       3.94888        1.98169        4.12740
  H       3.06503        3.19892        3.19451
  C       5.55839        1.05730        2.04835
  H       5.69478        0.36443        1.21185
  H       5.65370        0.49108        2.98033
  H       6.38003        1.78117        2.01324
  C       2.39632        2.57804       -2.76943
  H       1.40137        2.30211       -2.40829
  C       2.98281        1.31679       -3.41728
  H       4.00251        1.49683       -3.77808
  H       2.36889        1.00210       -4.26880
  H       3.01004        0.49115       -2.70553
  C       2.21749        3.67215       -3.82318
  H       1.83387        4.60320       -3.39366
  H       1.50129        3.33461       -4.57942
  H       3.15328        3.89768       -4.34807
  C       2.87408       -0.08247       -0.13276
  H       3.95804       -0.20080       -0.20456
  C       2.71744       -2.43020        0.16212
  C       2.89975       -3.01699        1.43076
  C       3.37146       -4.32960        1.50034
  H       3.51069       -4.79259        2.47380
  C       3.68280       -5.04326        0.35128
  H       4.04936       -6.06301        0.42295
  C       3.54653       -4.43614       -0.89119
  H       3.81964       -4.98903       -1.78514
  C       3.06753       -3.13019       -1.01222
  C       2.98445       -2.47525       -2.38199
  H       2.27284       -1.64769       -2.30561
  C       4.35299       -1.90803       -2.78955
  H       4.71778       -1.16196       -2.07806
  H       4.29852       -1.43404       -3.77539
  H       5.09896       -2.70969       -2.83972
  C       2.48411       -3.42404       -3.47591
  H       2.23724       -2.85955       -4.38126
  H       1.59309       -3.97006       -3.15878
  H       3.24401       -4.16207       -3.75569
  C       2.65960       -2.23814        2.71467
  H       2.29000       -1.24992        2.43275
  C       1.58557       -2.88440        3.59349
  H       0.64499       -2.96989        3.04447
  H       1.39878       -2.27187        4.48250
  H       1.88258       -3.88421        3.93145
  C       3.97173       -2.05449        3.48761
  H       4.34843       -3.00833        3.87473
  H       3.82372       -1.38452        4.34216
  H       4.74949       -1.62712        2.84813
  Mo     -0.01573       -0.86595        0.22756
  N      -2.21751       -0.78018        0.29767
  N      -1.96758        1.52518        0.24235
  O      -0.22313       -2.41222       -1.49509
  C      -3.18137       -1.82393        0.16418
  C      -4.14709       -1.78420       -0.87255
  C      -5.07142       -2.83046       -0.96780
  H      -5.82304       -2.80111       -1.75137
  C      -5.04399       -3.90595       -0.09765
  H      -5.76744       -4.70982       -0.19434
  C      -4.08114       -3.94620        0.90379
  H      -4.06854       -4.79055        1.58364
  C      -3.15041       -2.92078        1.06166
  C      -4.24789       -0.66885       -1.91407
  H      -3.34486       -0.05430       -1.85770
  C      -4.33118       -1.21414       -3.34774
  H      -5.31054       -1.65601       -3.56003
  H      -4.17926       -0.40117       -4.06533
  H      -3.57651       -1.97976       -3.53739
  C      -5.46445        0.23630       -1.66343
  H      -5.41660        0.75557       -0.70254
  H      -5.54429        0.99497       -2.44896
  H      -6.38939       -0.35129       -1.67365
  C      -2.14718       -2.96876        2.20559
  H      -1.17407       -2.66380        1.80347
  C      -2.49337       -1.94993        3.29819
  H      -3.46202       -2.18452        3.75493
  H      -1.72903       -1.96239        4.08294
  H      -2.53457       -0.93785        2.88999
  C      -1.95505       -4.35905        2.81476
  H      -1.70360       -5.10932        2.05707
  H      -1.13689       -4.33116        3.54109
  H      -2.84655       -4.70235        3.35149
  C      -2.72351        0.44538        0.35734
  H      -3.79580        0.56990        0.51055
  C      -2.62779        2.77446        0.45151
  C      -2.74825        3.67601       -0.62510
  C      -3.34171        4.91873       -0.39857
  H      -3.43156        5.62259       -1.22160
  C      -3.83094        5.26574        0.85347
  H      -4.29756        6.23364        1.01011
  C      -3.72792        4.36196        1.90177
  H      -4.12072        4.63264        2.87774
  C      -3.12358        3.11433        1.73061
  C      -3.03107        2.16761        2.92064
  H      -2.35741        1.35236        2.64410
  C      -4.39621        1.54814        3.25233
  H      -4.81809        1.00672        2.40031
  H      -4.30725        0.84309        4.08585
  H      -5.11568        2.32294        3.54069
  C      -2.44711        2.84457        4.16777
  H      -2.25979        2.09822        4.94735
  H      -1.50258        3.35212        3.95159
  H      -3.13584        3.58515        4.58853
  C      -2.25744        3.32078       -2.01807
  H      -1.97416        2.26616       -2.01131
  C      -1.00290        4.12470       -2.37584
  H      -0.20650        3.96721       -1.63928
  H      -0.61678        3.82062       -3.35349
  H      -1.21467        5.19993       -2.41090
  C      -3.34781        3.50052       -3.08040
  H      -3.62498        4.55200       -3.21557
  H      -2.99601        3.12811       -4.04870
  H      -4.25440        2.94809       -2.81355
  C      -0.48792       -3.78652       -1.14705
  H       0.44537       -4.35203       -1.24630
  H      -0.80800       -3.82162       -0.10325
  C      -1.56061       -4.24218       -2.12381
  H      -2.55209       -3.97020       -1.74921
  H      -1.53194       -5.32140       -2.28858
  C      -1.21804       -3.43231       -3.37785
  H      -0.40992       -3.91063       -3.93796
  H      -2.06588       -3.31465       -4.05563
  C      -0.75678       -2.09909       -2.79734
  H      -1.58014       -1.39221       -2.66010
  H       0.03204       -1.61026       -3.37435
  H      -0.05075        0.93603       -1.78357
  C       0.53437        2.89609        1.88389
  H      -0.38758        3.46545        1.79451
  H       1.43355        3.34583        1.46769
  C       0.59110        1.76580        2.61195
  H      -0.28067        1.35560        3.10667
  H       0.06483       -0.83989        1.95434
  H       1.52352        1.24164        2.78457
     134
1''·C2H4						E=-2382.33856916 a.u.
  Mo      0.03630       -1.01456       -0.07114
  N       2.20919       -1.09286        0.00421
  N       2.14324        1.20259        0.04401
  C       3.01750       -2.27078       -0.06744
  C       3.63171       -2.62000       -1.28873
  C       4.33993       -3.82216       -1.36071
  H       4.82091       -4.10316       -2.29303
  C       4.44556       -4.65973       -0.26044
  H       4.99261       -5.59469       -0.33629
  C       3.86931       -4.28556        0.94753
  H       3.98553       -4.93240        1.81087
  C       3.16026       -3.09013        1.07408
  C       3.60024       -1.69446       -2.49735
  H       2.80959       -0.95850       -2.32962
  C       3.29729       -2.41776       -3.81517
  H       4.11402       -3.08460       -4.11115
  H       3.17093       -1.68845       -4.62235
  H       2.38294       -3.01457       -3.75717
  C       4.92682       -0.92921       -2.61571
  H       5.14572       -0.35499       -1.71089
  H       4.89847       -0.23380       -3.46109
  H       5.76059       -1.62234       -2.77627
  C       2.64597       -2.63173        2.43108
  H       1.72069       -2.07204        2.26440
  C       3.65640       -1.66838        3.07499
  H       4.60227       -2.18243        3.28252
  H       3.26761       -1.27794        4.02193
  H       3.87636       -0.81746        2.42527
  C       2.33877       -3.77630        3.39966
  H       1.67961       -4.52727        2.95396
  H       1.84352       -3.38074        4.29205
  H       3.24998       -4.28210        3.73889
  C       2.83629        0.07283        0.08666
  H       3.92362        0.10545        0.19768
  C       2.82747        2.43277        0.27213
  C       3.25228        3.21370       -0.81671
  C       3.85006        4.44829       -0.54971
  H       4.18214        5.06986       -1.37673
  C       4.02788        4.89400        0.75279
  H       4.49834        5.85479        0.93937
  C       3.60366        4.10853        1.81954
  H       3.74606        4.46737        2.83428
  C       2.99534        2.87278        1.60193
  C       2.45193        2.04424        2.75798
  H       2.42945        0.99766        2.44396
  C       3.30472        2.11875        4.02630
  H       4.34951        1.86644        3.82082
  H       2.92661        1.41264        4.77248
  H       3.28051        3.11375        4.48398
  C       1.00250        2.44895        3.05889
  H       0.55758        1.79512        3.81532
  H       0.37133        2.39090        2.16042
  H       0.94905        3.48421        3.41418
  C       3.05179        2.75346       -2.25197
  H       2.69932        1.71886       -2.21980
  C       1.96243        3.58351       -2.94324
  H       1.01339        3.51212       -2.40330
  H       1.79183        3.22093       -3.96313
  H       2.24702        4.64057       -3.00319
  C       4.35727        2.78389       -3.05538
  H       4.72101        3.80696       -3.20249
  H       4.20128        2.34935       -4.04870
  H       5.14943        2.21767       -2.55605
  Mo      0.01674        1.08054       -0.10382
  N      -2.12867        1.16972       -0.00472
  N      -2.13646       -1.12881       -0.06290
  C      -2.86277        2.37882        0.19128
  C      -3.23113        2.75592        1.49925
  C      -3.93748        3.94843        1.67025
  H      -4.24138        4.25200        2.66754
  C      -4.25709        4.75557        0.58637
  H      -4.80845        5.67855        0.73953
  C      -3.86400        4.38316       -0.69308
  H      -4.11363        5.02269       -1.53437
  C      -3.16168        3.19807       -0.91608
  C      -2.88693        1.88659        2.70136
  H      -2.06529        1.22441        2.40691
  C      -2.41048        2.70449        3.90753
  H      -3.22597        3.27865        4.36098
  H      -2.01921        2.03678        4.68201
  H      -1.61830        3.40690        3.63241
  C      -4.07245        0.99741        3.10261
  H      -4.39509        0.35463        2.27880
  H      -3.80244        0.35526        3.94775
  H      -4.93158        1.60891        3.40192
  C      -2.78123        2.77141       -2.32419
  H      -1.95843        2.05872       -2.23307
  C      -3.95430        2.03786       -2.98536
  H      -4.80894        2.70872       -3.13291
  H      -3.66327        1.63724       -3.96315
  H      -4.29035        1.20511       -2.36222
  C      -2.28644        3.92382       -3.20266
  H      -1.48369        4.48560       -2.71464
  H      -1.89273        3.52884       -4.14520
  H      -3.08622        4.62892       -3.45637
  C      -2.79452        0.02115       -0.00417
  H      -3.88691        0.02463        0.05219
  C      -2.89898       -2.33917       -0.08646
  C      -2.92824       -3.15089        1.06774
  C      -3.56353       -4.39196        1.00353
  H      -3.57723       -5.02641        1.88539
  C      -4.18575       -4.82395       -0.15934
  H      -4.67426       -5.79307       -0.19268
  C      -4.20153       -3.99370       -1.27072
  H      -4.72219       -4.31603       -2.16801
  C      -3.57188       -2.74643       -1.25930
  C      -3.70495       -1.85503       -2.48635
  H      -3.05329       -0.98718       -2.35069
  C      -5.14910       -1.34480       -2.60202
  H      -5.45368       -0.79210       -1.70733
  H      -5.26326       -0.68471       -3.46797
  H      -5.84664       -2.18096       -2.72414
  C      -3.29071       -2.55216       -3.78853
  H      -3.30696       -1.83686       -4.61782
  H      -2.28330       -2.97226       -3.72686
  H      -3.97614       -3.36607       -4.04767
  C      -2.30119       -2.70477        2.37795
  H      -1.99133       -1.66432        2.26187
  C      -1.04261       -3.52121        2.68710
  H      -0.32395       -3.46855        1.86217
  H      -0.54480       -3.13816        3.58343
  H      -1.28259       -4.57789        2.85526
  C      -3.29434       -2.76692        3.54465
  H      -3.59172       -3.79539        3.77835
  H      -2.83881       -2.34667        4.44794
  H      -4.20310       -2.19737        3.32700
  H       0.02681       -0.79507        1.67991
  C       0.04213       -2.55724       -2.14950
  H      -0.85148       -3.12127       -1.88989
  H       0.99747       -3.04520       -1.97211
  C      -0.03739       -1.37020       -2.77774
  H      -0.99030       -0.91681       -3.02698
  H       0.05012        1.32069       -1.80926
  H       0.84599       -0.84029       -3.11551
     147
TS(1'->A-isom) migratory insertion into Mo-H										E= -2614.73709976 a.u.
  Mo      0.13867        1.22929       -0.12101
  N       2.30476        1.19419       -0.28476
  N       2.15038       -1.07784        0.04084
  C       3.17038        2.33304       -0.29575
  C       3.94948        2.64578        0.84124
  C       4.76034        3.78462        0.80723
  H       5.36901        4.02751        1.67375
  C       4.80345        4.60637       -0.30568
  H       5.43687        5.48838       -0.31241
  C       4.03615        4.28874       -1.42032
  H       4.08528        4.93262       -2.29147
  C       3.21492        3.16175       -1.44395
  C       3.98629        1.78288        2.09830
  H       3.19088        1.03767        2.02395
  C       3.74085        2.58635        3.38282
  H       4.57260        3.26404        3.60279
  H       3.64294        1.90578        4.23580
  H       2.82797        3.18458        3.32422
  C       5.32356        1.03579        2.20609
  H       5.49288        0.37344        1.35161
  H       5.35653        0.43088        3.11785
  H       6.16015        1.74226        2.24519
  C       2.43350        2.80250       -2.70043
  H       1.43001        2.49942       -2.38908
  C       3.05194        1.58366       -3.39802
  H       4.08534        1.78431       -3.70511
  H       2.47472        1.31987       -4.29148
  H       3.05086        0.71653       -2.73571
  C       2.27246        3.95604       -3.69172
  H       1.85490        4.85057       -3.21810
  H       1.58971        3.65374       -4.49235
  H       3.22108        4.23262       -4.16706
  C       2.88408        0.00510       -0.16074
  H       3.97199       -0.07768       -0.21100
  C       2.78602       -2.35426        0.08836
  C       2.99542       -2.97340        1.33736
  C       3.46438       -4.28866        1.36526
  H       3.61455       -4.77988        2.32303
  C       3.75986       -4.96991        0.19278
  H       4.12429       -5.99214        0.23090
  C       3.61510       -4.32527       -1.02973
  H       3.88194       -4.85091       -1.94165
  C       3.13205       -3.01775       -1.10861
  C       3.03892       -2.32099       -2.45688
  H       2.30431       -1.51582       -2.35840
  C       4.39364       -1.70229       -2.83622
  H       4.73402       -0.96926       -2.10005
  H       4.33125       -1.19865       -3.80669
  H       5.16173       -2.48113       -2.90715
  C       2.57703       -3.24807       -3.58614
  H       2.29782       -2.66032       -4.46683
  H       1.71651       -3.85177       -3.28926
  H       3.37104       -3.93535       -3.89895
  C       2.77783       -2.22631        2.64373
  H       2.54546       -1.19128        2.38401
  C       1.59562       -2.78298        3.44222
  H       0.67472       -2.73522        2.85692
  H       1.44221       -2.20553        4.36093
  H       1.76726       -3.82707        3.72825
  C       4.05074       -2.21894        3.50039
  H       4.28440       -3.21776        3.88561
  H       3.92316       -1.55666        4.36395
  H       4.91594       -1.87263        2.92839
  Mo      0.01904       -0.84836        0.20024
  N      -2.19713       -0.81847        0.26460
  N      -2.00892        1.49130        0.20002
  O      -0.17303       -2.30903       -1.52078
  C      -3.13461       -1.88189        0.12902
  C      -4.11625       -1.85591       -0.89336
  C      -5.01944       -2.92105       -0.98126
  H      -5.78364       -2.90236       -1.75300
  C      -4.95430       -4.00309       -0.12090
  H      -5.66153       -4.82175       -0.21291
  C      -3.97311       -4.03171        0.86324
  H      -3.92899       -4.88188        1.53471
  C      -3.06493       -2.98593        1.01471
  C      -4.24503       -0.74214       -1.93356
  H      -3.35336       -0.11120       -1.88139
  C      -4.32087       -1.29429       -3.36487
  H      -5.29359       -1.75173       -3.57474
  H      -4.18038       -0.48323       -4.08690
  H      -3.55507       -2.05028       -3.54880
  C      -5.47459        0.14463       -1.68190
  H      -5.43450        0.66245       -0.71986
  H      -5.56277        0.90484       -2.46524
  H      -6.39186       -0.45493       -1.69494
  C      -2.04496       -3.01505        2.14428
  H      -1.08951       -2.66520        1.73420
  C      -2.42039       -2.03393        3.26213
  H      -3.36781       -2.32612        3.72919
  H      -1.64586       -2.02435        4.03739
  H      -2.52605       -1.01896        2.87293
  C      -1.78626       -4.40751        2.72189
  H      -1.52097       -5.13178        1.94421
  H      -0.95649       -4.36184        3.43384
  H      -2.65408       -4.79484        3.26698
  C      -2.73392        0.39540        0.32029
  H      -3.80736        0.48983        0.48675
  C      -2.67232        2.72443        0.47994
  C      -2.80863        3.68031       -0.54691
  C      -3.40179        4.90812       -0.24956
  H      -3.50195        5.65246       -1.03498
  C      -3.87614        5.19035        1.02392
  H      -4.34092        6.14858        1.23615
  C      -3.76028        4.23344        2.02244
  H      -4.14327        4.45188        3.01533
  C      -3.15800        2.99692        1.78069
  C      -3.07697        1.98500        2.91817
  H      -2.40123        1.18677        2.60285
  C      -4.44822        1.35366        3.20078
  H      -4.86800        0.86671        2.31559
  H      -4.37100        0.60052        3.99274
  H      -5.16541        2.11449        3.52896
  C      -2.50427        2.57614        4.21269
  H      -2.36612        1.78232        4.95513
  H      -1.53618        3.05752        4.04917
  H      -3.17843        3.31696        4.65582
  C      -2.33817        3.40187       -1.96424
  H      -2.02509        2.35747       -2.01164
  C      -1.11391        4.25576       -2.31303
  H      -0.30094        4.09204       -1.59680
  H      -0.73715        3.99884       -3.30834
  H      -1.35631        5.32515       -2.30448
  C      -3.45982        3.59328       -2.99143
  H      -3.78864        4.63651       -3.05703
  H      -3.11433        3.29433       -3.98720
  H      -4.33330        2.98299       -2.73885
  C      -0.41518       -3.70754       -1.25855
  H       0.53455       -4.24358       -1.36315
  H      -0.76515       -3.80900       -0.22898
  C      -1.44848       -4.12721       -2.29194
  H      -2.45559       -3.89774       -1.92991
  H      -1.39131       -5.19419       -2.51774
  C      -1.08845       -3.23883       -3.48689
  H      -0.25227       -3.66474       -4.04703
  H      -1.91742       -3.10083       -4.18352
  C      -0.68120       -1.93043       -2.81900
  H      -1.52607       -1.25459       -2.66182
  H       0.10999       -1.38591       -3.33929
  H      -0.08911        1.26940       -1.88057
  C       0.38009        2.08275        1.98947
  H      -0.47621        2.72842        2.16075
  H       1.33155        2.59953        1.89794
  C       0.39006        0.81669        2.62768
  H      -0.44483        0.56190        3.27629
  H       0.09426       -0.58815        1.94741
  H       1.34023        0.42450        2.98065
     134
TS(1''->A') migratory insertion into Mo-H										E=-2382.30967892 a.u.
  Mo      0.01435       -1.07209       -0.07161
  N       2.19176       -1.17335        0.07248
  N       2.14972        1.11685        0.19202
  C       3.00395       -2.34405       -0.05505
  C       3.68130       -2.58810       -1.26854
  C       4.43184       -3.76032       -1.38968
  H       4.96317       -3.96013       -2.31570
  C       4.51546       -4.67072       -0.34703
  H       5.09811       -5.57996       -0.46147
  C       3.86117       -4.40797        0.85035
  H       3.94968       -5.11623        1.66771
  C       3.10868       -3.24623        1.02627
  C       3.65909       -1.59516       -2.42369
  H       2.83477       -0.89928       -2.24656
  C       3.42318       -2.26337       -3.78474
  H       4.29859       -2.83369       -4.11363
  H       3.22897       -1.50307       -4.54876
  H       2.56993       -2.94736       -3.76506
  C       4.95629       -0.77441       -2.46638
  H       5.11280       -0.21172       -1.54164
  H       4.93393       -0.06146       -3.29766
  H       5.82458       -1.42810       -2.60720
  C       2.49454       -2.91534        2.37803
  H       1.57337       -2.35577        2.19397
  C       3.43269       -1.99416        3.17395
  H       4.37469       -2.50455        3.40732
  H       2.96568       -1.69295        4.11812
  H       3.67545       -1.08601        2.61474
  C       2.13382       -4.14477        3.21554
  H       1.52277       -4.85820        2.65378
  H       1.56267       -3.83574        4.09671
  H       3.02277       -4.67297        3.57950
  C       2.82837       -0.02178        0.22469
  H       3.91153       -0.00595        0.37461
  C       2.83418        2.33798        0.45422
  C       3.26629        3.13992       -0.61748
  C       3.87171        4.36409       -0.32366
  H       4.21299        5.00122       -1.13453
  C       4.04639        4.78042        0.98958
  H       4.52455        5.73281        1.19817
  C       3.60672        3.97929        2.03817
  H       3.74306        4.31874        3.06025
  C       2.98991        2.75273        1.79273
  C       2.41585        1.90898        2.92229
  H       2.41646        0.86439        2.60032
  C       3.21765        1.98422        4.22311
  H       4.27239        1.74505        4.05602
  H       2.82004        1.26783        4.94876
  H       3.16349        2.97529        4.68678
  C       0.95056        2.29561        3.16863
  H       0.47840        1.62287        3.89098
  H       0.36027        2.24870        2.24185
  H       0.87144        3.32368        3.53991
  C       3.03905        2.71255       -2.05940
  H       2.79359        1.64614       -2.04789
  C       1.83540        3.45739       -2.65486
  H       0.93505        3.29964       -2.05216
  H       1.62420        3.10848       -3.67218
  H       2.02520        4.53587       -2.70063
  C       4.28057        2.89641       -2.93808
  H       4.51970        3.95431       -3.09273
  H       4.11134        2.45767       -3.92731
  H       5.15859        2.41475       -2.49774
  Mo      0.03455        1.01261       -0.04077
  N      -2.10691        1.16085       -0.01290
  N      -2.15387       -1.13216       -0.14423
  C      -2.81498        2.37518        0.22667
  C      -3.33076        2.63443        1.51187
  C      -4.03038        3.82666        1.71794
  H      -4.45206        4.03503        2.69707
  C      -4.18563        4.75333        0.69761
  H      -4.73232        5.67446        0.87617
  C      -3.62479        4.50768       -0.55117
  H      -3.73272        5.24909       -1.33627
  C      -2.92891        3.32765       -0.81008
  C      -3.12791        1.66383        2.66827
  H      -2.36484        0.93902        2.36643
  C      -2.60793        2.36987        3.92745
  H      -3.36877        3.01650        4.37861
  H      -2.32217        1.62912        4.68164
  H      -1.73213        2.98796        3.70841
  C      -4.41147        0.88482        2.98494
  H      -4.76087        0.31257        2.12019
  H      -4.24235        0.18339        3.80846
  H      -5.21894        1.56458        3.28077
  C      -2.33820        3.04872       -2.18475
  H      -1.42197        2.46942       -2.02839
  C      -3.28775        2.16667       -3.00470
  H      -4.23539        2.68341       -3.19594
  H      -2.84531        1.90268       -3.97229
  H      -3.51238        1.24223       -2.46903
  C      -1.94886        4.30601       -2.96527
  H      -1.31665        4.97423       -2.37176
  H      -1.38816        4.02439       -3.86273
  H      -2.82409        4.87459       -3.29916
  C      -2.79453        0.02496       -0.06335
  H      -3.88730        0.04662       -0.03316
  C      -2.92787       -2.32791       -0.27931
  C      -3.06170       -3.18871        0.82987
  C      -3.71968       -4.40793        0.65818
  H      -3.81638       -5.08129        1.50544
  C      -4.26113       -4.76866       -0.56738
  H      -4.77079       -5.72053       -0.68262
  C      -4.16730       -3.89209       -1.63929
  H      -4.62113       -4.16265       -2.58833
  C      -3.50688       -2.66724       -1.52225
  C      -3.50219       -1.71715       -2.71164
  H      -2.76773       -0.93213       -2.51080
  C      -4.87833       -1.05067       -2.85863
  H      -5.16043       -0.49923       -1.95614
  H      -4.88599       -0.35049       -3.70088
  H      -5.65409       -1.80304       -3.03986
  C      -3.10590       -2.39326       -4.03038
  H      -2.97721       -1.63817       -4.81324
  H      -2.16769       -2.94805       -3.94159
  H      -3.87456       -3.09163       -4.37821
  C      -2.54120       -2.81438        2.20817
  H      -2.16442       -1.79097        2.15497
  C      -1.36809       -3.71046        2.61868
  H      -0.56523       -3.67011        1.87642
  H      -0.94962       -3.38281        3.57614
  H      -1.68127       -4.75612        2.72347
  C      -3.65494       -2.84879        3.26233
  H      -4.02603       -3.86563        3.43377
  H      -3.28030       -2.47193        4.22038
  H      -4.50632       -2.23004        2.96287
  H      -0.04970       -1.13118        1.71020
  C       0.09940       -1.49974       -2.38141
  H      -0.81854       -2.06522       -2.50641
  H       1.01351       -2.06691       -2.52041
  C       0.09238       -0.14904       -2.79661
  H      -0.82759        0.26398       -3.20680
  H       0.14611        1.02842       -1.81008
  H       0.99580        0.26274       -3.24415
     147
A-isom						E=-2614.75326967 a.u.
  Mo      0.10852        1.21841       -0.14941
  N       2.26434        1.24198       -0.28585
  N       2.18305       -1.03371        0.05827
  C       3.10157        2.40344       -0.28513
  C       3.86174        2.72967        0.86011
  C       4.66640        3.87280        0.82725
  H       5.26193        4.12628        1.69980
  C       4.71694        4.68784       -0.29043
  H       5.34531        5.57349       -0.29577
  C       3.95980        4.36174       -1.40937
  H       4.01002        5.00314       -2.28233
  C       3.14699        3.22868       -1.43514
  C       3.87335        1.88642        2.13054
  H       3.07468        1.14525        2.05360
  C       3.60188        2.71794        3.39212
  H       4.44149        3.38013        3.62967
  H       3.45740        2.05580        4.25299
  H       2.70723        3.33708        3.28785
  C       5.20519        1.13856        2.28727
  H       5.39900        0.45982        1.45116
  H       5.21052        0.55042        3.21068
  H       6.04253        1.84356        2.33789
  C       2.37345        2.86350       -2.69455
  H       1.37407        2.54282       -2.38761
  C       3.01171        1.65905       -3.39853
  H       4.04329        1.87637       -3.70038
  H       2.44135        1.39325       -4.29588
  H       3.02059        0.78771       -2.74160
  C       2.19222        4.02051       -3.67832
  H       1.76410        4.90562       -3.19657
  H       1.50990        3.71329       -4.47756
  H       3.13445        4.31401       -4.15633
  C       2.88070        0.07146       -0.14392
  H       3.97113        0.02659       -0.17946
  C       2.86266       -2.28886        0.10842
  C       3.10851       -2.89002        1.35940
  C       3.61715       -4.19034        1.39340
  H       3.79370       -4.66801        2.35318
  C       3.91672       -4.87343        0.22345
  H       4.31150       -5.88409        0.26549
  C       3.73825       -4.24399       -1.00239
  H       4.01043       -4.76964       -1.91249
  C       3.21694       -2.95167       -1.08738
  C       3.10141       -2.26614       -2.44013
  H       2.32380       -1.50104       -2.35344
  C       4.42722       -1.57910       -2.80645
  H       4.72240       -0.82810       -2.06950
  H       4.34845       -1.08134       -3.77870
  H       5.23400       -2.31842       -2.86821
  C       2.70958       -3.21952       -3.57499
  H       2.42039       -2.64633       -4.46185
  H       1.87575       -3.87035       -3.29971
  H       3.54596       -3.86272       -3.87064
  C       2.87525       -2.13973        2.66076
  H       2.68243       -1.09664        2.39910
  C       1.65212       -2.66888        3.41596
  H       0.75132       -2.60954        2.79986
  H       1.47478       -2.09027        4.32897
  H       1.79228       -3.71757        3.70183
  C       4.11392       -2.16739        3.56532
  H       4.30198       -3.16967        3.96589
  H       3.97138       -1.49700        4.41994
  H       5.01087       -1.84942        3.02654
  Mo      0.03844       -0.85011        0.18850
  N      -2.18604       -0.88854        0.25624
  N      -2.06129        1.42666        0.19127
  O      -0.13016       -2.10229       -1.64673
  C      -3.08857       -1.97868        0.11765
  C      -4.08199       -1.98266       -0.89268
  C      -4.95496       -3.07406       -0.96683
  H      -5.73024       -3.07786       -1.72776
  C      -4.84746       -4.15341       -0.10685
  H      -5.53330       -4.99111       -0.18806
  C      -3.84846       -4.15644        0.85995
  H      -3.76436       -5.00642        1.52829
  C      -2.96968       -3.08466        0.99446
  C      -4.24869       -0.87547       -1.93337
  H      -3.37919       -0.21482       -1.87913
  C      -4.30133       -1.43271       -3.36356
  H      -5.25319       -1.93315       -3.57113
  H      -4.19762       -0.61785       -4.08762
  H      -3.50323       -2.15479       -3.54692
  C      -5.50541       -0.02810       -1.68339
  H      -5.48479        0.48421       -0.71774
  H      -5.61113        0.73429       -2.46237
  H      -6.40487       -0.65391       -1.70509
  C      -1.92054       -3.08281        2.09536
  H      -1.00131       -2.67135        1.65495
  C      -2.32073       -2.15226        3.24738
  H      -3.23388       -2.51643        3.73130
  H      -1.52754       -2.11181        4.00256
  H      -2.50440       -1.13712        2.88877
  C      -1.56340       -4.47118        2.62739
  H      -1.28566       -5.15953        1.82233
  H      -0.71507       -4.39704        3.31418
  H      -2.39086       -4.91833        3.18874
  C      -2.75345        0.31126        0.31110
  H      -3.82888        0.37546        0.48033
  C      -2.75489        2.63218        0.51627
  C      -2.92124        3.61792       -0.47764
  C      -3.55304        4.81565       -0.14132
  H      -3.67565        5.58202       -0.90169
  C      -4.03842        5.03936        1.13948
  H      -4.53449        5.97422        1.38281
  C      -3.89338        4.05312        2.10467
  H      -4.28524        4.22534        3.10313
  C      -3.25043        2.84521        1.82486
  C      -3.14037        1.80486        2.93524
  H      -2.43360        1.03979        2.60619
  C      -4.49088        1.12216        3.19878
  H      -4.89071        0.63537        2.30428
  H      -4.39199        0.35919        3.97902
  H      -5.23556        1.85187        3.53629
  C      -2.59246        2.38255        4.24662
  H      -2.43167        1.57555        4.97016
  H      -1.64007        2.89829        4.09596
  H      -3.29144        3.09036        4.70503
  C      -2.43885        3.40053       -1.90132
  H      -2.13509        2.35610       -1.99160
  C      -1.20202        4.25652       -2.19667
  H      -0.40244        4.06111       -1.47355
  H      -0.80949        4.03411       -3.19421
  H      -1.43863        5.32644       -2.15115
  C      -3.54276        3.65166       -2.93488
  H      -3.84658        4.70396       -2.97040
  H      -3.18992        3.37906       -3.93559
  H      -4.43415        3.05468       -2.71536
  C      -0.37401       -3.51590       -1.47714
  H       0.59229       -4.02945       -1.51049
  H      -0.82726       -3.67603       -0.49607
  C      -1.29590       -3.90217       -2.62458
  H      -2.33899       -3.75545       -2.32671
  H      -1.16167       -4.94451       -2.92164
  C      -0.89839       -2.90755       -3.72066
  H      -0.00567       -3.25011       -4.24875
  H      -1.68511       -2.74892       -4.46094
  C      -0.60548       -1.64045       -2.93015
  H      -1.49706       -1.03158       -2.75970
  H       0.17186       -1.00381       -3.35696
  H      -0.18517        1.33349       -1.93884
  C       0.26245        1.84090        1.98645
  H      -0.57987        2.46700        2.28791
  H       1.17164        2.41850        2.17039
  C       0.29907        0.53831        2.77454
  H      -0.40905        0.48704        3.61163
  H      -0.00966       -0.41135        2.20908
  H       1.29205        0.29843        3.16351
     134
A'						E=-2382.36454871 a.u.
  Mo     -0.05662       -1.08402       -0.07260
  N       2.10117       -1.24435        0.10162
  N       2.16533        1.04950        0.21861
  C       2.84849       -2.45799        0.02420
  C       3.53184       -2.78437       -1.16423
  C       4.22630       -3.99570       -1.22072
  H       4.76574       -4.25861       -2.12617
  C       4.24215       -4.86522       -0.14107
  H       4.78265       -5.80485       -0.20448
  C       3.56873       -4.52836        1.02810
  H       3.59938       -5.21332        1.86864
  C       2.87137       -3.32549        1.13930
  C       3.56573       -1.84296       -2.36041
  H       2.79528       -1.08388       -2.20497
  C       3.24893       -2.54950       -3.68423
  H       4.04546       -3.24113       -3.97968
  H       3.14475       -1.81178       -4.48685
  H       2.31582       -3.11710       -3.62655
  C       4.92058       -1.12739       -2.45519
  H       5.14724       -0.56249       -1.54603
  H       4.93012       -0.43019       -3.29971
  H       5.73292       -1.84764       -2.60605
  C       2.20872       -2.92207        2.45205
  H       1.25297       -2.43729        2.20927
  C       3.06055       -1.88371        3.19830
  H       4.03152       -2.31132        3.47226
  H       2.55734       -1.56238        4.11655
  H       3.24150       -0.99688        2.58849
  C       1.90723       -4.09919        3.38173
  H       1.33911       -4.88903        2.88133
  H       1.32339       -3.75290        4.24000
  H       2.82681       -4.54147        3.78054
  C       2.79271       -0.11698        0.22530
  H       3.88020       -0.15161        0.33531
  C       2.94211        2.23510        0.38606
  C       3.42701        2.90753       -0.75398
  C       4.12381        4.10279       -0.57360
  H       4.50215        4.63939       -1.43843
  C       4.34363        4.61989        0.69790
  H       4.88788        5.55161        0.81937
  C       3.86932        3.93989        1.81113
  H       4.04786        4.34624        2.80296
  C       3.16618        2.74018        1.68033
  C       2.65295        2.02135        2.91827
  H       2.18551        1.09005        2.59200
  C       3.79145        1.66625        3.88183
  H       4.56880        1.07918        3.38152
  H       3.41010        1.07561        4.72182
  H       4.26656        2.56160        4.29853
  C       1.56140        2.84081        3.61739
  H       1.16069        2.29055        4.47593
  H       0.73170        3.04354        2.93256
  H       1.94556        3.80074        3.98151
  C       3.14825        2.37541       -2.15169
  H       2.93679        1.30551       -2.06276
  C       1.89630        3.04876       -2.72932
  H       1.03161        2.91647       -2.06898
  H       1.63728        2.63285       -3.70889
  H       2.05244        4.12714       -2.84367
  C       4.33193        2.52692       -3.11097
  H       4.52679        3.57469       -3.36408
  H       4.12145        2.00422       -4.04995
  H       5.24826        2.10671       -2.68592
  Mo      0.03284        1.00340        0.09262
  N      -2.09640        1.23529        0.02314
  N      -2.21642       -1.04598       -0.13941
  C      -2.74749        2.47815        0.25153
  C      -3.38136        2.72704        1.48332
  C      -4.00384        3.96488        1.66819
  H      -4.51291        4.16904        2.60642
  C      -3.97319        4.94012        0.68254
  H      -4.46193        5.89601        0.84540
  C      -3.30534        4.69517       -0.51321
  H      -3.27657        5.47012       -1.27237
  C      -2.68058        3.47194       -0.74906
  C      -3.38209        1.70731        2.61390
  H      -2.76204        0.86122        2.30735
  C      -2.74077        2.27807        3.88455
  H      -3.31109        3.12128        4.28982
  H      -2.69255        1.50708        4.66123
  H      -1.72048        2.62046        3.68649
  C      -4.79497        1.18208        2.89589
  H      -5.23609        0.72095        2.00584
  H      -4.77479        0.43171        3.69362
  H      -5.46444        1.98903        3.21527
  C      -1.99285        3.17935       -2.07510
  H      -1.14114        2.51812       -1.86205
  C      -2.93057        2.39918       -3.00491
  H      -3.81251        3.00020       -3.25341
  H      -2.42501        2.13091       -3.93924
  H      -3.27393        1.47866       -2.52753
  C      -1.43201        4.41693       -2.77660
  H      -0.79920        5.01115       -2.10980
  H      -0.82635        4.11368       -3.63660
  H      -2.22811        5.06568       -3.15764
  C      -2.82349        0.13119       -0.05822
  H      -3.91514        0.19053       -0.04698
  C      -3.02171       -2.20927       -0.31014
  C      -3.11908       -3.12439        0.75721
  C      -3.85218       -4.29726        0.57247
  H      -3.93692       -5.00801        1.39035
  C      -4.48799       -4.56216       -0.63308
  H      -5.05755       -5.47770       -0.76122
  C      -4.39726       -3.64594       -1.67268
  H      -4.90648       -3.85283       -2.60969
  C      -3.66853       -2.46252       -1.53910
  C      -3.62372       -1.47651       -2.69832
  H      -2.84273       -0.74352       -2.48000
  C      -4.95867       -0.72873       -2.82692
  H      -5.21686       -0.19384       -1.90772
  H      -4.91847        0.00159       -3.64248
  H      -5.77615       -1.42676       -3.04081
  C      -3.25899       -2.13602       -4.03410
  H      -3.10032       -1.36648       -4.79715
  H      -2.34150       -2.72614       -3.95629
  H      -4.05478       -2.79573       -4.39679
  C      -2.48236       -2.84298        2.10985
  H      -1.94026       -1.89437        2.03446
  C      -1.47189       -3.92533        2.50239
  H      -0.69517       -4.04152        1.73766
  H      -0.98367       -3.66943        3.44795
  H      -1.95204       -4.90153        2.63109
  C      -3.54926       -2.65471        3.19528
  H      -4.11379       -3.57835        3.36641
  H      -3.08578       -2.36342        4.14427
  H      -4.26231       -1.87378        2.91225
  H      -0.05979        0.72964        1.80165
  C      -0.00492       -1.41698       -2.22024
  H      -0.92214       -1.97605       -2.44818
  H       0.81474       -2.13085       -2.38286
  C       0.13800       -0.26044       -3.20507
  H       0.13331       -0.58588       -4.25591
  H      -0.67980        0.46510       -3.09304
  H       1.07875        0.28195       -3.04472
     147
A						E=-2614.77663393 a.u.
  Mo      0.09410        1.25348       -0.13636
  N       2.25993        1.33529       -0.22133
  N       2.21087       -0.95457        0.08121
  C       3.08175        2.50354       -0.16156
  C       3.83624        2.77119        1.00278
  C       4.63883        3.91595        1.03215
  H       5.23290        4.12453        1.91779
  C       4.68646        4.79027       -0.04004
  H       5.31387        5.67560        0.00144
  C       3.92299        4.52844       -1.17213
  H       3.96609        5.22190       -2.00473
  C       3.11447        3.39578       -1.26064
  C       3.81978        1.87607        2.23841
  H       3.05268        1.11036        2.10263
  C       3.45445        2.66204        3.50562
  H       4.24886        3.35892        3.79389
  H       3.30083        1.97463        4.34443
  H       2.53655        3.24110        3.36900
  C       5.16055        1.15442        2.43092
  H       5.40703        0.51902        1.57460
  H       5.13068        0.52268        3.32500
  H       5.98000        1.87110        2.55635
  C       2.33024        3.10255       -2.53282
  H       1.33507        2.75573       -2.23674
  C       2.96924        1.94747       -3.31124
  H       3.99360        2.19465       -3.61388
  H       2.38864        1.72337       -4.21309
  H       2.99540        1.04460       -2.70159
  C       2.14012        4.31549       -3.44464
  H       1.69528        5.16481       -2.91580
  H       1.47272        4.04932       -4.27036
  H       3.08427        4.64704       -3.89210
  C       2.88820        0.17063       -0.11538
  H       3.97846        0.13791       -0.18695
  C       2.94179       -2.18277       -0.01787
  C       3.24097       -2.91296        1.14985
  C       3.85717       -4.16050        1.03145
  H       4.07661       -4.73179        1.92905
  C       4.20827       -4.67388       -0.20828
  H       4.69230       -5.64300       -0.28412
  C       3.95473       -3.92626       -1.35022
  H       4.25545       -4.31691       -2.31785
  C       3.32293       -2.68243       -1.28284
  C       3.10498       -1.89830       -2.56691
  H       2.34886       -1.13329       -2.36676
  C       4.40834       -1.20958       -2.99899
  H       4.77568       -0.51041       -2.24241
  H       4.26379       -0.65301       -3.93091
  H       5.19380       -1.95506       -3.16927
  C       2.58895       -2.77329       -3.71554
  H       2.21951       -2.14585       -4.53332
  H       1.77665       -3.42576       -3.38805
  H       3.37798       -3.40961       -4.13119
  C       2.91605       -2.37420        2.53100
  H       2.63039       -1.32769        2.40787
  C       1.72359       -3.12366        3.13476
  H       0.85028       -3.05701        2.47897
  H       1.44293       -2.70572        4.10773
  H       1.95617       -4.18571        3.27471
  C       4.12419       -2.41222        3.47404
  H       4.40769       -3.43670        3.73972
  H       3.89018       -1.88786        4.40695
  H       4.99641       -1.93022        3.02251
  Mo      0.06429       -0.79583        0.26717
  N      -2.15194       -0.87101        0.25396
  N      -2.06768        1.44411        0.19174
  O      -0.01478       -2.42603       -1.37731
  C      -3.02230       -1.97987        0.03220
  C      -3.91556       -2.00140       -1.07021
  C      -4.70740       -3.13855       -1.26293
  H      -5.39882       -3.16420       -2.10017
  C      -4.63738       -4.23088       -0.41411
  H      -5.25890       -5.10340       -0.59058
  C      -3.77052       -4.19438        0.67153
  H      -3.73198       -5.04343        1.34549
  C      -2.96609       -3.08323        0.91577
  C      -4.10544       -0.83713       -2.04536
  H      -3.27328       -0.13808       -1.92325
  C      -4.10932       -1.26640       -3.51979
  H      -5.00075       -1.84796       -3.77668
  H      -4.10731       -0.37843       -4.16028
  H      -3.23448       -1.86516       -3.78069
  C      -5.41563       -0.08569       -1.75466
  H      -5.45525        0.32197       -0.74110
  H      -5.54540        0.74619       -2.45483
  H      -6.27519       -0.75555       -1.87106
  C      -2.11222       -3.01720        2.17061
  H      -1.19996       -2.46732        1.91868
  C      -2.83865       -2.20034        3.24803
  H      -3.77785       -2.68939        3.53142
  H      -2.21978       -2.09969        4.14624
  H      -3.07477       -1.19682        2.88312
  C      -1.68863       -4.37973        2.72080
  H      -1.20966       -4.99996        1.95522
  H      -0.97388       -4.24342        3.53811
  H      -2.53654       -4.94112        3.12799
  C      -2.74474        0.31593        0.30978
  H      -3.82497        0.36282        0.45309
  C      -2.79438        2.64933        0.43643
  C      -2.92332        3.59058       -0.60710
  C      -3.58511        4.79241       -0.35566
  H      -3.68102        5.52267       -1.15477
  C      -4.13574        5.06491        0.88938
  H      -4.65353        6.00260        1.06716
  C      -4.02850        4.12230        1.90140
  H      -4.47321        4.33122        2.87050
  C      -3.36164        2.91001        1.70683
  C      -3.30219        1.92484        2.86971
  H      -2.60860        1.12287        2.60686
  C      -4.67366        1.28410        3.12817
  H      -5.05370        0.75935        2.24602
  H      -4.61273        0.56131        3.94922
  H      -5.41446        2.04315        3.40354
  C      -2.77510        2.56999        4.15907
  H      -2.57200        1.79696        4.90790
  H      -1.84821        3.12336        3.98513
  H      -3.50263        3.26408        4.59402
  C      -2.38340        3.31704       -2.00095
  H      -1.98833        2.29924       -2.01244
  C      -1.22513        4.26090       -2.34072
  H      -0.42899        4.20063       -1.59016
  H      -0.79050        4.00173       -3.31109
  H      -1.55779        5.30462       -2.38557
  C      -3.48532        3.39159       -3.06452
  H      -3.89474        4.40323       -3.16379
  H      -3.08827        3.09845       -4.04254
  H      -4.31425        2.71966       -2.82008
  C      -0.02364       -3.82171       -1.02321
  H       0.97289       -4.23459       -1.21739
  H      -0.23415       -3.89887        0.04767
  C      -1.09925       -4.44604       -1.89805
  H      -2.07865       -4.34463       -1.42515
  H      -0.90875       -5.50529       -2.08413
  C      -1.02879       -3.59511       -3.16963
  H      -0.24877       -3.96391       -3.84205
  H      -1.97189       -3.59475       -3.72000
  C      -0.67578       -2.20723       -2.63941
  H      -1.55456       -1.59131       -2.44116
  H       0.00479       -1.64628       -3.28431
  H      -0.02661        1.10915       -1.85678
  C       0.08078       -0.10608        2.40524
  H       0.88219       -0.61435        2.95330
  H      -0.85241       -0.43390        2.88382
  C       0.22437        1.40157        2.67012
  H       0.37035        1.64227        3.73109
  H       1.09536        1.83629        2.15609
  H      -0.66143        1.96670        2.35677
     138
3_calc						E=-2459.74810582 a.u.
  Mo      0.01784       -1.06035       -0.21697
  Mo     -0.00557        1.05448       -0.08144
  N       2.15863       -1.11651       -0.33047
  N       2.18389        1.17995       -0.05826
  N      -2.17487        1.09186        0.04920
  N      -2.11508       -1.21059        0.03052
  C       2.82663        0.02959       -0.20278
  H       3.91988        0.01313       -0.19715
  C       2.97263        2.32010        0.31007
  C       3.08023        3.41845       -0.57354
  C       3.82964        4.52800       -0.18423
  H       3.92212        5.37230       -0.85896
  C       4.47023        4.57226        1.04703
  H       5.05383        5.44334        1.32916
  C       4.35556        3.49559        1.90999
  H       4.85345        3.53015        2.87462
  C       3.60530        2.36555        1.57231
  C       2.46182        3.37171       -1.96043
  H       1.52326        2.81896       -1.87876
  C       3.37563        2.59331       -2.91856
  H       4.32907        3.11847       -3.04695
  H       2.91054        2.48657       -3.90475
  H       3.59755        1.59116       -2.53904
  C       2.12320        4.74306       -2.54942
  H       1.53295        5.35097       -1.85636
  H       1.53893        4.61463       -3.46629
  H       3.02059        5.31079       -2.81929
  C       3.51688        1.23337        2.58577
  H       2.73010        0.55327        2.25248
  C       3.12188        1.72141        3.98589
  H       3.92131        2.30456        4.45562
  H       2.92087        0.86403        4.63717
  H       2.22247        2.34193        3.95736
  C       4.83761        0.45484        2.65989
  H       5.09970       -0.00439        1.70176
  H       4.77799       -0.33867        3.41163
  H       5.66233        1.11878        2.94251
  C       2.91967       -2.31711       -0.50617
  C       3.31763       -3.05829        0.62772
  C       4.00907       -4.25397        0.43561
  H       4.32561       -4.83536        1.29569
  C       4.30252       -4.71560       -0.84277
  H       4.84208       -5.64881       -0.97347
  C       3.90610       -3.97800       -1.94841
  H       4.13678       -4.34116       -2.94620
  C       3.21284       -2.77357       -1.80398
  C       2.94307       -2.58547        2.02321
  H       2.93869       -1.49303        2.00838
  C       3.91656       -3.02586        3.11803
  H       3.86847       -4.10486        3.30117
  H       3.66436       -2.53014        4.06123
  H       4.94993       -2.77095        2.86563
  C       1.52306       -3.04660        2.36752
  H       0.81159       -2.75616        1.58353
  H       1.17760       -2.61788        3.31329
  H       1.47624       -4.13815        2.44296
  C       2.76994       -2.00326       -3.03430
  H       2.32723       -1.06948       -2.69219
  C       3.94325       -1.64965       -3.95395
  H       4.72402       -1.10668       -3.41140
  H       3.60041       -1.01396       -4.77733
  H       4.40278       -2.54124       -4.39537
  C       1.67277       -2.76175       -3.79020
  H       1.29076       -2.15825       -4.62045
  H       0.83061       -2.98887       -3.12789
  H       2.04600       -3.70795       -4.19936
  C      -2.80245       -0.07370        0.09588
  H      -3.89227       -0.10551        0.18323
  C      -2.95151        2.28656        0.18533
  C      -3.56994        2.61948        1.41125
  C      -4.25825        3.83119        1.50438
  H      -4.74161        4.09316        2.44118
  C      -4.34063        4.70590        0.43111
  H      -4.87687        5.64486        0.52954
  C      -3.74065        4.36309       -0.77174
  H      -3.81813        5.03718       -1.62069
  C      -3.04886        3.16019       -0.91871
  C      -3.55537        1.70043        2.62340
  H      -2.83724        0.90172        2.42855
  C      -3.10030        2.40616        3.90683
  H      -2.14120        2.91265        3.76967
  H      -2.98394        1.67343        4.71243
  H      -3.83045        3.14911        4.24615
  C      -4.93911        1.06823        2.83415
  H      -5.69586        1.84043        3.01205
  H      -4.93459        0.39985        3.70176
  H      -5.26154        0.48936        1.96233
  C      -2.45578        2.81757       -2.27549
  H      -1.97192        1.84433       -2.18885
  C      -1.38270        3.82960       -2.69049
  H      -1.80010        4.83497       -2.81460
  H      -0.92464        3.54048       -3.64243
  H      -0.58862        3.89246       -1.93921
  C      -3.54332        2.68355       -3.34793
  H      -4.29410        1.94221       -3.05584
  H      -3.10307        2.36364       -4.29892
  H      -4.06237        3.63255       -3.52347
  C      -2.83201       -2.44673       -0.01323
  C      -2.79216       -3.30274        1.11124
  C      -3.42433       -4.54304        1.03054
  H      -3.40298       -5.21195        1.88456
  C      -4.09201       -4.93723       -0.12295
  H      -4.57627       -5.90798       -0.16748
  C      -4.14202       -4.08103       -1.21158
  H      -4.66795       -4.39035       -2.11055
  C      -3.52151       -2.82886       -1.18124
  C      -2.15712       -2.84685        2.41681
  H      -1.31083       -2.19626        2.17231
  C      -3.15788       -1.99144        3.20334
  H      -3.51724       -1.16035        2.59469
  H      -2.70041       -1.57880        4.10941
  H      -4.02763       -2.58900        3.49928
  C      -1.62395       -3.98684        3.28656
  H      -2.43479       -4.58628        3.71443
  H      -1.05299       -3.57801        4.12593
  H      -0.96828       -4.65823        2.72407
  C      -3.59099       -1.94641       -2.41853
  H      -3.15880       -0.97606       -2.16887
  C      -2.75646       -2.54009       -3.56017
  H      -1.71492       -2.68417       -3.25520
  H      -2.76243       -1.87493       -4.43058
  H      -3.15217       -3.51174       -3.87646
  C      -5.03522       -1.68569       -2.86251
  H      -5.53686       -2.60352       -3.18721
  H      -5.05137       -0.98807       -3.70650
  H      -5.62784       -1.25056       -2.05135
  C       0.02635        1.68761        2.01170
  H       0.92945        2.28852        2.18593
  H      -0.81114        2.39206        2.13115
  C      -0.07514        0.60670        3.09281
  H      -0.98217        0.00136        2.96934
  H      -0.09839        1.00791        4.11710
  H       0.77562       -0.08685        3.04408
  C      -0.33730       -0.26073       -2.11748
  H      -1.32208       -0.37988       -2.58091
  C       0.43921        0.73295       -2.65375
  H       1.49838        0.80018       -2.44100
  H       0.08511        1.36663       -3.46889
