152
5.log
Pd       -0.626743   -1.158739    0.839997
Al        1.720273   -0.248640    1.019968
H       -2.171272   -0.868500    0.205976
H        0.796257   -1.618446    1.646880
N        3.343215   -1.237937    0.648130
N        2.364343    0.509645    2.680266
C        4.241915   -1.544723    1.584772
C        4.198753   -1.032814    2.892561
H        4.970493   -1.388238    3.568501
C        3.373203   -0.008958    3.382007
C        5.376290   -2.464885    1.241293
H        5.003670   -3.467950    0.999671
H        6.086774   -2.549581    2.067212
H        5.910008   -2.120011    0.347603
C        3.671803    0.532468    4.749081
H        3.837212    1.615889    4.723779
H        4.550513    0.053116    5.187631
H        2.817030    0.374942    5.418851
C        3.518303   -1.738974   -0.685584
C        4.131687   -0.911833   -1.649771
C        4.328112   -1.428094   -2.932543
H        4.818877   -0.807834   -3.683327
C        3.892628   -2.702518   -3.272841
H        4.045879   -3.081720   -4.282645
C        3.240491   -3.480879   -2.326491
H        2.869594   -4.469262   -2.601474
C        3.049190   -3.026347   -1.018686
C        4.598394    0.496666   -1.333290
H        4.221433    0.761357   -0.335720
C        4.021136    1.508209   -2.320702
H        4.342701    1.303799   -3.350882
H        4.345328    2.525828   -2.069540
H        2.920173    1.491133   -2.302170
C        6.123050    0.589043   -1.287830
H        6.552220   -0.089291   -0.539504
H        6.442273    1.608731   -1.034255
H        6.567493    0.333601   -2.259395
C        2.336073   -3.920906   -0.022898
H        2.334822   -3.418252    0.954637
C        3.028706   -5.275367    0.134911
H        2.996431   -5.847913   -0.801522
H        2.526198   -5.877133    0.902032
H        4.083811   -5.182652    0.420613
C        0.882141   -4.138826   -0.437601
H        0.352440   -3.186208   -0.593877
H        0.337870   -4.702203    0.332413
H        0.823094   -4.706590   -1.375287
C        1.738011    1.719660    3.129906
C        0.581121    1.667456    3.931193
C       -0.004737    2.874635    4.324732
H       -0.906110    2.848011    4.938534
C        0.540164    4.096080    3.954025
H        0.074148    5.025334    4.280198
C        1.674995    4.128210    3.152645
H        2.093588    5.088248    2.847741
C        2.283759    2.952466    2.710001
C       -0.035954    0.361050    4.390048
H        0.553049   -0.464112    3.963916
C       -1.471049    0.218638    3.887559
H       -2.127828    0.976838    4.335225
H       -1.875125   -0.769080    4.147133
H       -1.533881    0.330946    2.794077
C       -0.014101    0.233585    5.914147
H        0.995744    0.326859    6.332204
H       -0.418270   -0.737018    6.227130
H       -0.631011    1.012856    6.381659
C        3.513031    3.039444    1.823542
H        3.767339    2.022081    1.493094
C        4.715504    3.594340    2.587803
H        4.518983    4.613262    2.947985
H        5.601117    3.636395    1.940939
H        4.970378    2.980004    3.460059
C        3.251162    3.873083    0.570864
H        2.434533    3.446761   -0.027795
H        4.150832    3.909288   -0.058015
H        2.982739    4.908674    0.820529
Pd        0.641434    1.130258   -0.865830
Al       -1.709368    0.228373   -1.035902
H        2.041353    1.161731    0.088429
H       -0.658116    1.318533   -1.945755
N       -3.238052    1.392554   -0.792841
N       -2.448101   -0.697297   -2.568080
C       -4.119599    1.656082   -1.758381
C       -4.149470    0.960998   -2.977354
H       -4.899799    1.283750   -3.692657
C       -3.429401   -0.195655   -3.319798
C       -5.151114    2.723625   -1.540031
H       -4.668576    3.700049   -1.405810
H       -5.843525    2.791517   -2.382791
H       -5.726420    2.544483   -0.624238
C       -3.814051   -0.897100   -4.589097
H       -4.020351   -1.958873   -4.408512
H       -4.693197   -0.438867   -5.048654
H       -2.990168   -0.870010   -5.312975
C       -3.429868    1.952867    0.513724
C       -4.213012    1.232975    1.442351
C       -4.399545    1.780782    2.712793
H       -5.013331    1.243085    3.436590
C       -3.804469    2.983328    3.074638
H       -3.954133    3.388777    4.074764
C       -3.008153    3.658487    2.160104
H       -2.526158    4.593500    2.448895
C       -2.809731    3.166980    0.866194
C       -4.874868   -0.088577    1.096125
H       -4.510555   -0.402869    0.107439
C       -4.503637   -1.188713    2.088116
H       -4.832423   -0.945871    3.107802
H       -4.984206   -2.134812    1.804991
H       -3.417728   -1.353110    2.112434
C       -6.394578    0.055364    1.007179
H       -6.696241    0.793997    0.254474
H       -6.860664   -0.901393    0.739117
H       -6.818459    0.372890    1.969512
C       -1.953920    3.958097   -0.103216
H       -1.913883    3.406128   -1.053540
C       -2.543951    5.343081   -0.373924
H       -2.555388    5.950732    0.540928
H       -1.943056    5.881020   -1.117500
H       -3.575395    5.298231   -0.744668
C       -0.523841    4.105240    0.412187
H       -0.069289    3.128823    0.642562
H        0.107841    4.600657   -0.337374
H       -0.490624    4.708460    1.329541
C       -1.829536   -1.933758   -2.953885
C       -0.775704   -1.929546   -3.890747
C       -0.201507   -3.153732   -4.244621
H        0.622935   -3.162899   -4.958958
C       -0.662907   -4.348654   -3.709854
H       -0.212282   -5.293856   -4.010742
C       -1.687102   -4.331349   -2.771531
H       -2.033172   -5.268415   -2.334010
C       -2.273065   -3.132996   -2.357933
C       -0.236270   -0.654888   -4.510894
H       -0.855926    0.186084   -4.168516
C        1.197115   -0.396097   -4.050712
H        1.874603   -1.177429   -4.418929
H        1.559030    0.569999   -4.427944
H        1.278203   -0.379102   -2.952608
C       -0.282015   -0.692464   -6.039200
H       -1.286587   -0.897838   -6.429389
H        0.050131    0.265634   -6.457257
H        0.384216   -1.469452   -6.436817
C       -3.370104   -3.162373   -1.310366
H       -3.588245   -2.125254   -1.020382
C       -4.660859   -3.766057   -1.862165
H       -4.512601   -4.809090   -2.173372
H       -5.450558   -3.756185   -1.099123
H       -5.032663   -3.211047   -2.732856
C       -2.917914   -3.900670   -0.052622
H       -2.027039   -3.422882    0.384594
H       -3.708804   -3.894647    0.707757
H       -2.667902   -4.949713   -0.261059
75
1b-DippAlH2.log
H       -2.978149    2.695685    2.163096
C       -2.701573    3.288391    1.282279
H       -3.608221    3.801736    0.935287
H       -1.991294    4.059018    1.607307
C       -2.096345    2.424411    0.176441
H       -1.179879    1.964400    0.573691
C       -1.695581    3.287089   -1.018848
H       -1.194086    2.691601   -1.791538
H       -1.011457    4.086412   -0.704648
C        1.275617   -0.430008    1.712875
C        2.482834   -0.378247    2.603584
H        3.112383   -1.264569    2.450878
H        2.199473   -0.340464    3.658512
H        3.113707    0.488041    2.372652
H        1.611395    2.186400    1.851022
H        1.151399    3.786740    1.257602
H        2.866024    3.376552    1.445264
C        1.916751    2.478230   -0.300495
C        2.071511    3.650108   -1.262276
H        2.123011    3.314181   -2.304841
H        2.972469    4.241259   -1.051776
C        4.216522    1.707952   -1.048250
H        4.438773    2.735018   -1.331197
C        5.178862    0.724119   -1.246380
H        6.145783    0.985802   -1.672850
C        4.895575   -0.593065   -0.917148
H        5.640999   -1.367577   -1.099205
C        3.663355   -0.953988   -0.364387
H        5.422706   -3.118666    0.228704
C        4.468783   -3.067143    0.769338
H        4.190836   -4.094857    1.032327
C        2.712082    0.060550   -0.141669
C        2.967314    1.401390   -0.505459
H        0.937562    2.018383   -0.505024
H        2.428680   -2.487524    0.464275
C        3.379419   -2.416911   -0.082660
C        3.210385   -3.187538   -1.392982
H        2.403103   -2.769931   -2.004583
H        2.972643   -4.240676   -1.197534
H        4.135302   -3.156467   -1.984672
Al        0.009011   -0.639576   -0.882765
N        1.423587   -0.261762    0.397288
H        4.655035   -2.518390    1.701042
H        1.217352    4.330792   -1.170829
C        1.886930    2.978774    1.144912
C        0.027327   -0.634082    2.324642
H        0.039682   -0.775971    3.401046
C       -1.238000   -0.520187    1.728672
C       -2.439567   -0.511555    2.626719
H       -2.161755   -0.664349    3.672456
H       -3.152925   -1.291928    2.331829
H       -2.983130    0.438163    2.545233
H       -2.268003   -2.616755    0.105764
C       -3.233687   -2.534111   -0.412297
C       -3.065839   -3.150620   -1.800863
H       -2.299860   -2.627344   -2.384423
H       -2.767506   -4.203639   -1.726209
H       -4.006917   -3.108201   -2.365854
C       -4.271163   -3.314093    0.393848
H       -4.417756   -2.892912    1.396394
H       -3.964718   -4.360730    0.510254
H       -5.249086   -3.313965   -0.105249
C       -3.588145   -1.064186   -0.517280
C       -2.706604   -0.048709   -0.100706
C       -3.040711    1.313550   -0.241148
C       -4.284099    1.636655   -0.787936
H       -4.556937    2.686751   -0.899470
C       -5.171065    0.647943   -1.195591
H       -6.135124    0.919943   -1.621996
C       -4.818533   -0.688613   -1.063112
H       -5.509993   -1.464910   -1.392489
N       -1.412518   -0.386591    0.413066
H       -2.571153    3.766604   -1.476557
H        0.078235   -2.154205   -1.307254
H       -0.057357    0.476877   -1.985903
73
8-DippAl.log
H       -3.107272    2.800435    2.086654
C       -2.783369    3.354787    1.197317
H       -3.666499    3.862149    0.787268
H       -2.080956    4.132395    1.523111
C       -2.133410    2.439707    0.161000
H       -1.237477    2.000514    0.624293
C       -1.675014    3.242432   -1.055579
H       -1.145359    2.606571   -1.778845
H       -0.999133    4.054150   -0.754702
C        1.273205   -0.482576    1.697954
C        2.485475   -0.491916    2.587327
H        3.142597   -1.338841    2.351582
H        2.204916   -0.561146    3.641893
H        3.090666    0.411221    2.441188
H        1.529089    2.097927    1.860954
H        1.111934    3.725623    1.309552
H        2.811047    3.294069    1.578859
C        1.963827    2.479019   -0.253722
C        2.185625    3.687142   -1.154146
H        2.297030    3.395448   -2.205018
H        3.078166    4.256902   -0.864064
C        4.270206    1.684043   -0.952857
H        4.518052    2.713079   -1.205797
C        5.216886    0.686854   -1.155092
H        6.198200    0.939847   -1.552826
C        4.899123   -0.633867   -0.871000
H        5.633147   -1.416517   -1.061692
C        3.648642   -0.982436   -0.355201
H        5.311149   -3.305615   -0.062786
C        4.415998   -3.218206    0.565926
H        4.086360   -4.238180    0.797235
C        2.713851    0.044182   -0.121536
C        3.002522    1.387657   -0.447501
H        0.986419    2.046286   -0.537873
H        2.409925   -2.494815    0.500140
C        3.304298   -2.442862   -0.136084
C        2.948077   -3.099134   -1.470797
H        2.116606   -2.577404   -1.963505
H        2.659533   -4.148575   -1.329988
H        3.804907   -3.073703   -2.157103
Al        0.005294   -0.327860   -1.074746
N        1.409283   -0.264788    0.386163
H        4.722638   -2.740713    1.505473
H        1.333489    4.373180   -1.083171
C        1.848565    2.917323    1.206569
C        0.027138   -0.682046    2.306734
H        0.035215   -0.867561    3.376860
C       -1.229809   -0.555404    1.704557
C       -2.439168   -0.624174    2.592852
H       -2.163054   -0.806136    3.634981
H       -3.121148   -1.420445    2.267254
H       -3.017836    0.306606    2.541748
H       -2.305510   -2.602036    0.290201
C       -3.191475   -2.539893   -0.357783
C       -2.802815   -3.109725   -1.722021
H       -1.977411   -2.542117   -2.172359
H       -2.492035   -4.158833   -1.637561
H       -3.651274   -3.064836   -2.417898
C       -4.293503   -3.379781    0.283602
H       -4.610769   -2.972395    1.251963
H       -3.949052   -4.408225    0.446160
H       -5.184479   -3.435853   -0.354760
C       -3.575446   -1.079257   -0.485109
C       -2.701077   -0.046558   -0.095407
C       -3.057898    1.308120   -0.248686
C       -4.305457    1.607524   -0.801393
H       -4.592341    2.652063   -0.928443
C       -5.177535    0.601638   -1.195524
H       -6.143761    0.853580   -1.629179
C       -4.809662   -0.728752   -1.036290
H       -5.493385   -1.517125   -1.351362
N       -1.387815   -0.353546    0.392631
H       -2.528210    3.696486   -1.576967
57
1a-MesAlH2.log
N        1.421984    0.497184    0.163916
C        1.257695    1.611641    0.878165
Al       -0.000029   -0.564356   -0.629308
H        0.000030   -2.015214   -0.024845
H       -0.000088   -0.410290   -2.194890
N       -1.421996    0.497164    0.163998
C        0.000012    2.150549    1.188362
H        0.000025    3.068983    1.767416
C       -1.257682    1.611627    0.878244
C        2.472539    2.326290    1.396465
H        3.154054    2.593830    0.579506
H        3.049839    1.680732    2.070467
H        2.201006    3.236264    1.937303
C       -2.472500    2.326287    1.396593
H       -3.153871    2.594136    0.579614
H       -2.200916    3.236097    1.937684
H       -3.049977    1.680641    2.070352
C        2.742344   -0.016103   -0.048368
C        3.453778    0.354208   -1.200041
C        4.716364   -0.204353   -1.407043
H        5.276397    0.082376   -2.298984
C        5.277713   -1.115727   -0.512380
C        4.542886   -1.461794    0.623581
H        4.964911   -2.170871    1.338249
C        3.277790   -0.930981    0.873992
C       -2.742357   -0.016111   -0.048310
C       -3.453798    0.354289   -1.199947
C       -4.716376   -0.204277   -1.406994
H       -5.276413    0.082506   -2.298915
C       -5.277714   -1.115732   -0.512410
C       -4.542857   -1.461927    0.623495
H       -4.964844   -2.171102    1.338088
C       -3.277767   -0.931115    0.873947
C        6.620909   -1.727909   -0.773891
H        7.198685   -1.852062    0.149629
H        6.526410   -2.725655   -1.223695
H        7.216346   -1.120169   -1.464282
C       -6.620961   -1.727808   -0.773914
H       -6.526568   -2.725753   -1.223292
H       -7.198938   -1.851458    0.149551
H       -7.216176   -1.120219   -1.464633
C       -2.500592   -1.314160    2.096273
H       -2.287830   -0.448030    2.738756
H       -3.044999   -2.048966    2.698554
H       -1.525507   -1.744416    1.830450
C       -2.870181    1.334471   -2.171225
H       -2.684221    2.312923   -1.706456
H       -1.900995    0.991033   -2.556087
H       -3.539241    1.493421   -3.023372
C        2.870157    1.334331   -2.171375
H        1.901024    0.990818   -2.556301
H        2.684091    2.312772   -1.706627
H        3.539262    1.493317   -3.023480
C        2.500657   -1.313871    2.096393
H        1.525556   -1.744144    1.830664
H        3.045081   -2.048608    2.698743
H        2.287940   -0.447656    2.738778
218
7a.log
Pd        1.439740   -0.181195    0.203767
Al       -0.372577   -0.984191    1.720056
H        1.388908   -1.145591    1.765567
P        3.778829   -0.146707   -0.082960
N       -0.676149   -0.295301    3.532551
C       -1.417075   -0.915804    4.450540
C       -1.909818   -2.221789    4.287763
H       -2.557663   -2.589727    5.077819
C       -1.579974   -3.143115    3.282477
N       -0.846723   -2.826735    2.213642
C       -1.740349   -0.207807    5.736164
H       -0.836037   -0.019398    6.328372
H       -2.434742   -0.790862    6.347980
H       -2.185614    0.776195    5.537702
C       -2.083213   -4.550986    3.439088
H       -2.593520   -4.882917    2.525448
H       -2.778008   -4.632098    4.279877
H       -1.263133   -5.260597    3.604247
C        0.030767    0.896128    3.901824
C        1.237156    0.762609    4.612158
C        1.934655    1.916004    4.975358
H        2.868391    1.809311    5.532196
C        1.486676    3.190946    4.629360
C        0.300968    3.288287    3.900846
H       -0.074719    4.273648    3.616289
C       -0.440628    2.166388    3.527921
C        1.776709   -0.595323    4.939482
H        1.093422   -1.189539    5.563345
H        2.737164   -0.526586    5.462782
H        1.927439   -1.171584    4.014670
C        2.253178    4.422690    5.008050
H        1.619690    5.151509    5.529683
H        2.658469    4.934658    4.123534
H        3.099677    4.188653    5.663791
C       -1.713620    2.331664    2.763984
H       -1.713608    1.723939    1.841554
H       -1.865436    3.378227    2.472701
H       -2.590364    2.014490    3.350661
C       -0.284908   -3.877811    1.420999
C       -0.809397   -4.175301    0.151967
C       -0.185573   -5.158221   -0.616592
H       -0.597988   -5.384283   -1.602389
C        0.928857   -5.862293   -0.159317
C        1.409826   -5.564876    1.115734
H        2.269488   -6.116558    1.500571
C        0.835421   -4.570988    1.912331
C       -2.021398   -3.468807   -0.358008
H       -2.885775   -3.613061    0.308462
H       -2.295995   -3.823165   -1.358994
H       -1.857561   -2.378374   -0.415678
C        1.591378   -6.895177   -1.020630
H        0.873743   -7.632202   -1.402853
H        2.369938   -7.439529   -0.474211
H        2.069118   -6.438968   -1.899446
C        1.421748   -4.215636    3.245072
H        1.817613   -3.188674    3.223569
H        2.239940   -4.891865    3.516489
H        0.686974   -4.236651    4.060996
C        4.595037   -1.726518    0.494436
H        5.654738   -1.667935    0.191771
C        4.577114   -1.960102    2.005619
H        3.529410   -2.023988    2.345169
H        5.026208   -1.117098    2.543767
C        5.338232   -3.235282    2.359193
H        6.401351   -3.096854    2.099048
H        5.307236   -3.402730    3.445434
C        4.787970   -4.449224    1.624153
H        5.385815   -5.343618    1.849349
H        3.773982   -4.648200    1.996144
C        4.707005   -4.218490    0.120558
H        4.220272   -5.074647   -0.369456
H        5.725195   -4.156355   -0.300109
C        3.954355   -2.932554   -0.201113
H        3.908368   -2.783141   -1.288961
H        2.904316   -3.010922    0.135498
C        4.522473    0.028298   -1.822758
H        3.715184   -0.361275   -2.467080
C        5.790155   -0.771364   -2.157629
H        6.624023   -0.450499   -1.513783
H        5.644927   -1.839618   -1.954697
C        6.201090   -0.591340   -3.616475
H        7.106874   -1.177038   -3.824858
H        5.409091   -1.002299   -4.266428
C        6.409053    0.876856   -3.957010
H        6.705203    0.995402   -5.008075
H        7.239236    1.277621   -3.351934
C        5.136127    1.657221   -3.665804
H        4.334717    1.280990   -4.318417
H        5.257934    2.723191   -3.908581
C        4.705715    1.500470   -2.210833
H        3.770719    2.053376   -2.022792
H        5.478359    1.960090   -1.573059
C        4.662817    1.188635    0.882211
H        4.461363    2.094347    0.285438
C        6.185386    1.041025    0.980472
H        6.435866    0.142885    1.567885
H        6.623295    0.883878   -0.014402
C        6.820444    2.263687    1.635785
H        7.907909    2.129738    1.718214
H        6.664505    3.139247    0.983208
C        6.204318    2.542893    2.999990
H        6.653198    3.438965    3.449829
H        6.436964    1.705557    3.678951
C        4.691552    2.693807    2.894268
H        4.460425    3.581801    2.280759
H        4.252861    2.879870    3.883258
C        4.046549    1.465214    2.260687
H        4.187953    0.604285    2.930579
H        2.957337    1.587641    2.173660
Pd       -1.439663    0.181190   -0.203748
Al        0.372687    0.984223   -1.720020
H       -1.388830    1.145573   -1.765546
P       -3.778748    0.146573    0.082978
N        0.676245    0.295510   -3.532581
C        1.417220    0.916080   -4.450492
C        1.909969    2.222046   -4.287603
H        2.557823    2.590045   -5.077623
C        1.580078    3.143301   -3.282263
N        0.846836    2.826812   -2.213460
C        1.740507    0.208186   -5.736174
H        0.836193    0.019726   -6.328360
H        2.434836    0.791329   -6.347978
H        2.185868   -0.775788   -5.537775
C        2.083241    4.551206   -3.438792
H        2.593539    4.883116   -2.525138
H        2.778027    4.632405   -4.279581
H        1.263118    5.260778   -3.603900
C       -0.030699   -0.895854   -3.901995
C       -1.236994   -0.762216   -4.612466
C       -1.934539   -1.915548   -4.975786
H       -2.868213   -1.808768   -5.532713
C       -1.486683   -3.190536   -4.629800
C       -0.301073   -3.287992   -3.901138
H        0.074492   -4.273392   -3.616551
C        0.440556   -2.166160   -3.528081
C       -1.776359    0.595773   -4.939868
H       -1.092974    1.189845   -5.563761
H       -2.736813    0.527137   -5.463187
H       -1.927021    1.172119   -4.015097
C       -2.253202   -4.422208   -5.008688
H       -1.619815   -5.150793   -5.530774
H       -2.658187   -4.934522   -4.124234
H       -3.099910   -4.188001   -5.664098
C        1.713415   -2.331529   -2.763938
H        1.713286   -1.723847   -1.841482
H        1.865147   -3.378109   -2.472673
H        2.590269   -2.014383   -3.350463
C        0.284887    3.877797   -1.420785
C        0.809387    4.175418   -0.151787
C        0.185404    5.158234    0.616779
H        0.597848    5.384442    1.602527
C       -0.929266    5.861978    0.159598
C       -1.410222    5.564470   -1.115440
H       -2.270037    6.115948   -1.500232
C       -0.835585    4.570762   -1.912090
C        2.021555    3.469187    0.358161
H        2.885860    3.613511   -0.308390
H        2.296161    3.823703    1.359088
H        1.857887    2.378736    0.415970
C       -1.592135    6.894515    1.021054
H       -0.874379    7.630387    1.405242
H       -2.369357    7.440221    0.474078
H       -2.071693    6.437764    1.898607
C       -1.421791    4.215379   -3.244880
H       -1.817948    3.188529   -3.223323
H       -2.239754    4.891790   -3.516528
H       -0.686866    4.236085   -4.060669
C       -4.595174    1.726193   -0.494613
H       -5.654840    1.667548   -0.191837
C       -4.577432    1.959433   -2.005845
H       -3.529769    2.023364   -2.345507
H       -5.026469    1.116238   -2.543749
C       -5.338759    3.234426   -2.359631
H       -6.401838    3.095906   -2.099371
H       -5.307870    3.401638   -3.445911
C       -4.788628    4.448615   -1.624894
H       -5.386651    5.342856   -1.850221
H       -3.774717    4.647694   -1.997030
C       -4.707445    4.218224   -0.121259
H       -4.220775    5.074566    0.368495
H       -5.725576    4.156040    0.299546
C       -3.954584    2.932460    0.200613
H       -3.908452    2.783287    1.288488
H       -2.904591    3.010883   -0.136134
C       -4.522359   -0.028193    1.822835
H       -3.715073    0.361557    2.467057
C       -5.790047    0.771505    2.157578
H       -6.623944    0.450442    1.513869
H       -5.644876    1.839715    1.954359
C       -6.200880    0.591838    3.616495
H       -7.106664    1.177567    3.824790
H       -5.408846    1.002974    4.266293
C       -6.408785   -0.876280    3.957401
H       -6.704872   -0.994573    5.008511
H       -7.238990   -1.277219    3.352470
C       -5.135851   -1.656680    3.666315
H       -4.334419   -1.280258    4.318791
H       -5.257616   -2.722593    3.909369
C       -4.705513   -1.500281    2.211281
H       -3.770503   -2.053196    2.023339
H       -5.478168   -1.960098    1.573668
C       -4.662640   -1.188906   -0.882087
H       -4.461061   -2.094584   -0.285306
C       -6.185220   -1.041409   -0.980319
H       -6.435763   -0.143319   -1.567786
H       -6.623132   -0.884219    0.014544
C       -6.820209   -2.264153   -1.635547
H       -7.907689   -2.130300   -1.717941
H       -6.664172   -3.139668   -0.982932
C       -6.204119   -2.543371   -2.999765
H       -6.652928   -3.439514   -3.449534
H       -6.436884   -1.706094   -3.678758
C       -4.691334   -2.694118   -2.894114
H       -4.460069   -3.582064   -2.280587
H       -4.252680   -2.880169   -3.883123
C       -4.046430   -1.465440   -2.260603
H       -4.187989   -0.604529   -2.930491
H       -2.957197   -1.587734   -2.173646
162
4.log
Al       -2.193010   -0.095232   -0.069085
H       -2.940799    0.915833    0.887078
P        0.974683    1.671788    1.406167
N       -3.162581    0.082031   -1.769275
C       -3.593067   -0.966270   -2.463086
C       -3.614699   -2.274698   -1.945078
H       -3.957330   -3.048247   -2.626617
C       -3.409911   -2.677662   -0.613171
N       -2.956524   -1.863372    0.338185
C       -4.124951   -0.757630   -3.852816
H       -5.010883   -0.109548   -3.836889
H       -4.399596   -1.705408   -4.323891
H       -3.389481   -0.248899   -4.489096
C       -3.776941   -4.090508   -0.255118
H       -2.947550   -4.606051    0.244941
H       -4.064239   -4.665377   -1.139777
H       -4.615535   -4.107429    0.453384
C       -3.276260    1.401593   -2.301575
C       -4.405217    2.168891   -1.969527
C       -4.480330    3.484252   -2.429773
H       -5.357518    4.081610   -2.173378
C       -3.465091    4.055147   -3.198750
C       -2.356445    3.267336   -3.512268
H       -1.551083    3.694754   -4.113344
C       -2.235563    1.947375   -3.073854
C       -5.488264    1.576163   -1.122234
H       -5.897436    0.652742   -1.555210
H       -6.315663    2.279811   -0.980888
H       -5.095755    1.300606   -0.133444
C       -3.540071    5.485979   -3.639086
H       -3.093842    5.632296   -4.629833
H       -2.997054    6.145648   -2.946955
H       -4.574347    5.846157   -3.678859
C       -1.010891    1.146268   -3.396985
H       -0.358410    1.032598   -2.512186
H       -0.422222    1.622808   -4.189807
H       -1.254194    0.122112   -3.714230
C       -2.936449   -2.298204    1.698539
C       -1.804337   -2.943671    2.227273
C       -1.816958   -3.313072    3.573196
H       -0.933790   -3.804056    3.988500
C       -2.907405   -3.052594    4.404776
C       -4.006900   -2.391120    3.856302
H       -4.862804   -2.157525    4.492417
C       -4.042368   -2.006297    2.514919
C       -0.606481   -3.223015    1.373074
H       -0.839205   -3.894533    0.533347
H        0.195005   -3.687898    1.960451
H       -0.206095   -2.298631    0.920687
C       -2.882396   -3.452953    5.849211
H       -3.201149   -4.495019    5.989655
H       -3.550122   -2.828115    6.453505
H       -1.873226   -3.368989    6.271550
C       -5.219846   -1.277098    1.945084
H       -4.921650   -0.282108    1.586113
H       -6.011602   -1.151569    2.691394
H       -5.649587   -1.796617    1.077198
C        0.380020    1.352630    3.144399
H        0.854117    2.104294    3.798646
C       -1.130307    1.459248    3.354149
H       -1.639425    0.702541    2.737688
H       -1.514397    2.430248    3.014668
C       -1.479196    1.243842    4.823603
H       -1.022763    2.047365    5.426510
H       -2.565541    1.326596    4.967061
C       -0.988318   -0.111926    5.313590
H       -1.209304   -0.243462    6.382560
H       -1.546430   -0.895326    4.781009
C        0.500128   -0.306670    5.048175
H        0.807755   -1.324517    5.330860
H        1.083815    0.381088    5.683422
C        0.842772   -0.042848    3.585583
H        1.921927   -0.180380    3.413436
H        0.337037   -0.785603    2.940455
C        2.830288    1.942208    1.732096
H        3.248346    0.934954    1.548340
C        3.287303    2.362102    3.136092
H        2.875716    3.351842    3.389413
H        2.906546    1.670561    3.897673
C        4.810258    2.416877    3.232795
H        5.110520    2.720762    4.244898
H        5.213462    1.401422    3.082352
C        5.408595    3.348918    2.188925
H        6.504218    3.364256    2.263411
H        5.069195    4.379442    2.384321
C        4.970687    2.930658    0.792180
H        5.387964    1.935017    0.571672
H        5.379457    3.612564    0.032856
C        3.449465    2.877149    0.686981
H        3.138651    2.572128   -0.326693
H        3.059209    3.897580    0.835576
C        0.375920    3.388115    0.962055
H        1.075984    3.699679    0.167616
C        0.457199    4.432163    2.079505
H       -0.193594    4.131685    2.916582
H        1.476332    4.477549    2.488069
C        0.035216    5.814157    1.587375
H        0.080365    6.539066    2.411858
H        0.759068    6.160411    0.830476
C       -1.356365    5.782836    0.968650
H       -1.641090    6.781811    0.610680
H       -2.090442    5.510804    1.745075
C       -1.424244    4.764528   -0.162622
H       -0.754977    5.085734   -0.979663
H       -2.434204    4.721578   -0.592863
C       -1.011166    3.375189    0.308853
H       -1.764558    2.987567    1.010086
H       -1.008261    2.668157   -0.535626
Pd        0.385810    0.036774   -0.134469
H       -0.817743   -0.847614   -0.931800
P        2.010042   -1.308078   -1.381525
C        3.516631   -0.593028   -2.212634
H        3.973117   -1.358511   -2.863765
C        4.579741   -0.127348   -1.218816
H        4.105824    0.555946   -0.495360
H        4.960651   -0.975054   -0.633496
C        5.741338    0.573726   -1.916917
H        6.266181   -0.153630   -2.558125
H        6.477305    0.915362   -1.175588
C        5.262158    1.738974   -2.772152
H        6.108619    2.220311   -3.280246
H        4.814840    2.505581   -2.117440
C        4.217590    1.276815   -3.780018
H        3.852015    2.123902   -4.376181
H        4.682710    0.574636   -4.491872
C        3.054178    0.587176   -3.078390
H        2.301207    0.260229   -3.811439
H        2.535959    1.309700   -2.421388
C        1.136849   -2.117643   -2.842930
H        0.494485   -1.294403   -3.203458
C        1.962130   -2.600583   -4.041086
H        2.607045   -3.442250   -3.740914
H        2.635220   -1.814444   -4.407302
C        1.047842   -3.048238   -5.180224
H        1.647995   -3.391115   -6.034197
H        0.474809   -2.174889   -5.535434
C        0.076367   -4.133439   -4.733803
H       -0.589175   -4.418220   -5.560023
H        0.645399   -5.039828   -4.468649
C       -0.727548   -3.674946   -3.524486
H       -1.374706   -2.827872   -3.808302
H       -1.403791   -4.469622   -3.176541
C        0.187519   -3.231466   -2.388804
H       -0.411893   -2.890246   -1.532133
H        0.779403   -4.098913   -2.047142
C        2.616597   -2.737908   -0.347556
H        1.714843   -3.367079   -0.240689
C        3.718711   -3.613348   -0.947491
H        4.616563   -3.004100   -1.140217
H        3.402203   -4.004116   -1.924691
C        4.087451   -4.766826   -0.017663
H        4.902118   -5.360311   -0.454619
H        3.222959   -5.445648    0.071057
C        4.469021   -4.265881    1.370215
H        4.725931   -5.108450    2.026108
H        5.376552   -3.643987    1.294293
C        3.342048   -3.436386    1.974558
H        2.458993   -4.082619    2.113552
H        3.616456   -3.070390    2.974062
C        2.968714   -2.267374    1.071024
H        3.809508   -1.555338    1.038023
H        2.117065   -1.703190    1.481827
110
4-monophosphine.log
Al       -1.918946    0.607579    0.061504
H       -1.770903    0.190341   -1.446404
N       -3.836820    0.674150    0.434637
C       -4.507186    1.736011    0.879222
C       -3.909943    2.988051    1.094657
H       -4.559607    3.772034    1.471693
C       -2.593089    3.363786    0.796287
N       -1.668292    2.514662    0.338857
C       -5.982418    1.613987    1.134093
H       -6.520006    1.373000    0.208044
H       -6.395220    2.540455    1.541266
H       -6.201259    0.795194    1.830237
C       -2.226699    4.809603    0.974041
H       -1.364414    4.926067    1.641814
H       -3.062918    5.385209    1.378872
H       -1.928425    5.256461    0.016954
C       -4.556176   -0.526714    0.126924
C       -5.059956   -0.698764   -1.173611
C       -5.713834   -1.892021   -1.481454
H       -6.108538   -2.028872   -2.489996
C       -5.876027   -2.909105   -0.539520
C       -5.375329   -2.700229    0.745994
H       -5.504740   -3.476921    1.502071
C       -4.712041   -1.524658    1.102362
C       -4.905639    0.386322   -2.195302
H       -5.387216    1.322758   -1.879333
H       -5.345580    0.092937   -3.154344
H       -3.847049    0.627000   -2.362156
C       -6.551078   -4.196980   -0.904281
H       -7.032233   -4.663564   -0.037079
H       -5.833321   -4.927625   -1.301718
H       -7.315585   -4.051279   -1.676170
C       -4.197159   -1.325043    2.495231
H       -3.104660   -1.221464    2.511416
H       -4.467232   -2.168565    3.139405
H       -4.595449   -0.410526    2.955767
C       -0.372667    3.020946   -0.007114
C        0.639806    3.078126    0.964935
C        1.907342    3.510972    0.573349
H        2.698701    3.555510    1.324446
C        2.192721    3.879150   -0.742545
C        1.154120    3.844750   -1.674038
H        1.349859    4.144460   -2.705426
C       -0.128701    3.413984   -1.333004
C        0.368770    2.667954    2.378904
H       -0.522784    3.155337    2.795523
H        1.220411    2.900565    3.028912
H        0.184542    1.580625    2.434065
C        3.583531    4.262070   -1.150001
H        4.131779    4.744524   -0.332321
H        3.585952    4.943847   -2.008318
H        4.169193    3.378149   -1.445699
C       -1.217625    3.341415   -2.359976
H       -1.531116    2.301260   -2.529346
H       -0.885833    3.754750   -3.318703
H       -2.120565    3.885482   -2.050150
Pd        0.145035   -0.606040    0.983635
H       -1.471445   -0.244809    1.476974
P        2.236276   -1.117789    0.183229
C        2.424129   -2.937605   -0.158500
H        3.381415   -3.113695   -0.678534
C        1.278818   -3.405913   -1.065044
H        0.325439   -3.165102   -0.563713
H        1.269316   -2.835117   -2.005024
C        1.357869   -4.900626   -1.350199
H        2.278894   -5.116729   -1.917318
H        0.520963   -5.206921   -1.991982
C        1.363457   -5.703384   -0.055298
H        1.445655   -6.778472   -0.264714
H        0.400731   -5.559023    0.460652
C        2.494087   -5.250604    0.860144
H        2.474638   -5.809167    1.805767
H        3.460141   -5.485192    0.383147
C        2.430438   -3.751666    1.138685
H        3.277397   -3.459224    1.775700
H        1.515079   -3.515264    1.709281
C        3.641059   -0.745879    1.348223
H        3.411002   -1.356453    2.238543
C        5.048419   -1.107309    0.872719
H        5.293611   -0.500170   -0.014845
H        5.099263   -2.159714    0.555136
C        6.082582   -0.827624    1.960535
H        7.089237   -1.085833    1.604733
H        5.881462   -1.483171    2.823683
C        6.030520    0.628356    2.410249
H        6.762749    0.811533    3.207992
H        6.324152    1.274400    1.566469
C        4.628192    1.013435    2.868013
H        4.373712    0.444860    3.777100
H        4.591055    2.075804    3.149370
C        3.591644    0.717951    1.790289
H        2.576481    0.964102    2.135184
H        3.782028    1.368042    0.919024
C        2.767622   -0.282974   -1.410469
H        3.353602    0.591947   -1.070354
C        3.667008   -1.110652   -2.336545
H        3.114983   -1.998946   -2.683114
H        4.547158   -1.489841   -1.800596
C        4.097154   -0.300924   -3.556203
H        4.744377   -0.908824   -4.203152
H        4.707286    0.556463   -3.224310
C        2.888073    0.212490   -4.328035
H        3.207043    0.800822   -5.199122
H        2.322492   -0.646975   -4.723715
C        1.986081    1.038437   -3.420191
H        2.532541    1.941416   -3.101165
H        1.099480    1.394608   -3.964181
C        1.559453    0.259741   -2.181649
H        0.903944   -0.578314   -2.472975
H        0.950670    0.887078   -1.514200
182
7e.log
Pd       -0.451072    0.831514    1.070185
Al        1.458063    1.340325   -0.483071
H        0.785234    2.193764    0.894417
P       -1.646241    1.593549    2.908208
N        3.370504    1.611848   -0.130481
C        4.178903    2.471604   -0.754771
C        3.747262    3.324802   -1.778433
H        4.516858    3.928007   -2.251214
C        2.454284    3.451946   -2.310201
N        1.417499    2.739276   -1.872207
C        5.641925    2.500773   -0.410375
H        5.816004    2.869003    0.607121
H        6.195521    3.139413   -1.103900
H        6.067685    1.489575   -0.446236
C        2.287257    4.399279   -3.467607
H        1.666023    3.949938   -4.252521
H        3.260114    4.661986   -3.893570
H        1.790011    5.330483   -3.174017
C        3.896755    0.811070    0.921062
C        4.174773    1.371634    2.171026
C        4.708961    0.585319    3.188235
H        4.931566    1.034407    4.155764
C        4.958582   -0.767779    2.967110
H        5.379836   -1.383060    3.761111
C        4.641938   -1.337590    1.735160
H        4.801581   -2.402072    1.568294
C        4.103550   -0.556426    0.716978
C        0.115011    2.989153   -2.384421
C       -0.576631    1.957796   -3.029844
C       -1.863661    2.171840   -3.509788
H       -2.393026    1.356057   -4.001450
C       -2.478397    3.411780   -3.343774
H       -3.486804    3.577485   -3.720946
C       -1.803986    4.432013   -2.676674
H       -2.283637    5.398689   -2.528141
C       -0.517718    4.220512   -2.187255
C       -2.979511    2.801337    2.413612
H       -3.812297    2.146676    2.101470
C       -2.573548    3.586596    1.157794
H       -1.691411    4.211746    1.367885
H       -2.251466    2.883825    0.371548
C       -3.718151    4.467064    0.671054
H       -3.407891    5.031369   -0.219216
H       -4.557020    3.823561    0.353122
C       -4.208155    5.403976    1.768718
H       -3.392824    6.091721    2.048371
H       -5.032604    6.032606    1.405673
C       -4.641671    4.614714    2.997817
H       -5.506871    3.984459    2.732223
H       -4.984658    5.289471    3.794169
C       -3.517243    3.720371    3.513558
H       -3.874728    3.124491    4.365235
H       -2.702297    4.350802    3.903743
C       -2.517581    0.385071    4.073183
H       -1.871013   -0.511555    4.026158
C       -3.881200   -0.036209    3.514761
H       -4.566184    0.828506    3.539598
H       -3.781862   -0.330990    2.457742
C       -4.505660   -1.163157    4.331172
H       -5.480323   -1.441975    3.904662
H       -3.870971   -2.059009    4.252307
C       -4.638713   -0.771997    5.796172
H       -5.337512    0.075913    5.888130
H       -5.072203   -1.594947    6.380492
C       -3.283348   -0.368359    6.360248
H       -2.608916   -1.241108    6.335675
H       -3.370221   -0.075003    7.415376
C       -2.651910    0.763886    5.553626
H       -1.675391    1.014091    5.987273
H       -3.273226    1.668082    5.655287
C       -0.534053    2.503192    4.102026
H       -1.128559    2.780983    4.989481
C        0.582759    1.538230    4.527108
H        0.163198    0.602415    4.928729
H        1.146889    1.253508    3.619660
C        1.527497    2.169187    5.542056
H        0.974318    2.386461    6.471431
H        2.319738    1.456788    5.813897
C        2.126912    3.459297    4.997062
H        2.764324    3.215881    4.131592
H        2.780310    3.931210    5.743819
C        1.034916    4.424826    4.552034
H        1.478188    5.335029    4.125122
H        0.458938    4.748188    5.435446
C        0.087851    3.783136    3.540953
H        0.630799    3.536934    2.614086
H       -0.691969    4.504548    3.260246
Pd        0.451072   -0.831514   -1.070185
Al       -1.458063   -1.340325    0.483071
H       -0.785234   -2.193764   -0.894417
P        1.646241   -1.593549   -2.908208
N       -3.370504   -1.611848    0.130481
C       -4.178903   -2.471604    0.754771
C       -3.747262   -3.324802    1.778433
H       -4.516858   -3.928007    2.251214
C       -2.454284   -3.451946    2.310201
N       -1.417499   -2.739276    1.872207
C       -5.641925   -2.500773    0.410375
H       -5.816004   -2.869003   -0.607121
H       -6.195521   -3.139413    1.103900
H       -6.067685   -1.489575    0.446236
C       -2.287257   -4.399279    3.467607
H       -1.666023   -3.949938    4.252521
H       -3.260114   -4.661986    3.893570
H       -1.790011   -5.330483    3.174017
C       -3.896755   -0.811070   -0.921062
C       -4.174773   -1.371634   -2.171026
C       -4.708961   -0.585319   -3.188235
H       -4.931566   -1.034407   -4.155764
C       -4.958582    0.767779   -2.967110
H       -5.379836    1.383060   -3.761111
C       -4.641938    1.337590   -1.735160
H       -4.801581    2.402072   -1.568294
C       -4.103550    0.556426   -0.716978
C       -0.115011   -2.989153    2.384421
C        0.576631   -1.957796    3.029844
C        1.863661   -2.171840    3.509788
H        2.393026   -1.356057    4.001450
C        2.478397   -3.411780    3.343774
H        3.486804   -3.577485    3.720946
C        1.803986   -4.432013    2.676674
H        2.283637   -5.398689    2.528141
C        0.517718   -4.220512    2.187255
C        2.979511   -2.801337   -2.413612
H        3.812297   -2.146676   -2.101470
C        2.573548   -3.586596   -1.157794
H        1.691411   -4.211746   -1.367885
H        2.251466   -2.883825   -0.371548
C        3.718151   -4.467064   -0.671054
H        3.407891   -5.031369    0.219216
H        4.557020   -3.823561   -0.353122
C        4.208155   -5.403976   -1.768718
H        3.392824   -6.091721   -2.048371
H        5.032604   -6.032606   -1.405673
C        4.641671   -4.614714   -2.997817
H        5.506871   -3.984459   -2.732223
H        4.984658   -5.289471   -3.794169
C        3.517243   -3.720371   -3.513558
H        3.874728   -3.124491   -4.365235
H        2.702297   -4.350802   -3.903743
C        2.517581   -0.385071   -4.073183
H        1.871013    0.511555   -4.026158
C        3.881200    0.036209   -3.514761
H        4.566184   -0.828506   -3.539598
H        3.781862    0.330990   -2.457742
C        4.505660    1.163157   -4.331172
H        5.480323    1.441975   -3.904662
H        3.870971    2.059009   -4.252307
C        4.638713    0.771997   -5.796172
H        5.337512   -0.075913   -5.888130
H        5.072203    1.594947   -6.380492
C        3.283348    0.368359   -6.360248
H        2.608916    1.241108   -6.335675
H        3.370221    0.075003   -7.415376
C        2.651910   -0.763886   -5.553626
H        1.675391   -1.014091   -5.987273
H        3.273226   -1.668082   -5.655287
C        0.534053   -2.503192   -4.102026
H        1.128559   -2.780983   -4.989481
C       -0.582759   -1.538230   -4.527108
H       -0.163198   -0.602415   -4.928729
H       -1.146889   -1.253508   -3.619660
C       -1.527497   -2.169187   -5.542056
H       -0.974318   -2.386461   -6.471431
H       -2.319738   -1.456788   -5.813897
C       -2.126912   -3.459297   -4.997062
H       -2.764324   -3.215881   -4.131592
H       -2.780310   -3.931210   -5.743819
C       -1.034916   -4.424826   -4.552034
H       -1.478188   -5.335029   -4.125122
H       -0.458938   -4.748188   -5.435446
C       -0.087851   -3.783136   -3.540953
H       -0.630799   -3.536934   -2.614086
H        0.691969   -4.504548   -3.260246
H        3.972314    2.431635    2.326040
H        3.835993   -0.988264   -0.249229
H       -0.001962   -5.002199    1.633598
H        0.099593   -0.981098    3.124021
H       -3.835993    0.988264    0.249229
H       -3.972314   -2.431635   -2.326040
H        0.001962    5.002199   -1.633598
H       -0.099593    0.981098   -3.124021
39
1e-PhAlH2.log
N        1.433807    0.324259   -0.163658
C        1.263184    1.644348   -0.267141
Al        0.000016   -1.003071   -0.222655
H        0.000229   -1.850412    1.096244
H       -0.000227   -1.737904   -1.614248
N       -1.433713    0.324236   -0.163393
C        0.000003    2.248480   -0.358414
H       -0.000015    3.327119   -0.484188
C       -1.263144    1.644322   -0.266891
C        2.458159    2.554932   -0.316840
H        3.262740    2.125516   -0.923789
H        2.878210    2.726823    0.681117
H        2.183052    3.529116   -0.729732
C       -2.458218    2.554776   -0.316314
H       -3.262313    2.125855   -0.924276
H       -2.183085    3.529483   -0.727936
H       -2.878996    2.725370    0.681556
C        2.731784   -0.230159    0.015438
C        3.225300   -1.126026   -0.939450
C        4.465073   -1.731907   -0.754807
H        4.841677   -2.422199   -1.507495
C        5.219906   -1.457598    0.382463
C        4.723326   -0.578123    1.342820
H        5.298978   -0.371454    2.243478
C        3.484680    0.028252    1.166426
C       -2.731743   -0.230154    0.015617
C       -3.225855   -1.124870   -0.940027
C       -4.465696   -1.730657   -0.755501
H       -4.842786   -2.420065   -1.508755
C       -5.219972   -1.457383    0.382388
C       -4.722783   -0.579055    1.343480
H       -5.298011   -0.373214    2.244598
C       -3.484067    0.027217    1.167202
H        6.187542   -1.934211    0.525754
H       -6.187659   -1.933923    0.525581
H       -3.076634    0.688907    1.930246
H       -2.630193   -1.330800   -1.828478
H        2.629255   -1.332737   -1.827466
H        3.077745    0.690818    1.928970
132
3.log
Ru        0.381094   -0.763913   -0.661656
Al       -1.609497    0.198959    0.149158
P        2.606994   -0.543236   -0.083176
H        0.251531    0.906257   -0.717773
H       -1.230473   -0.681411   -1.353967
H       -0.390026   -0.539517    1.090180
H        0.915172   -0.692488   -2.186679
N       -2.200109    1.986605    0.433782
C       -3.423572    2.323740    0.885234
C       -4.426046    1.394454    1.178875
H       -5.354002    1.798420    1.571584
C       -4.401477    0.012817    0.935812
N       -3.325416   -0.601771    0.447017
C       -3.760906    3.774242    1.076043
H       -3.186498    4.215486    1.900315
H       -4.823932    3.902268    1.294423
H       -3.508366    4.359182    0.183401
C       -5.636919   -0.781598    1.233202
H       -5.924809   -1.413143    0.385250
H       -6.476709   -0.134851    1.499559
H       -5.449700   -1.466652    2.071108
C       -1.277366    3.051809    0.138646
C       -0.618026    3.715876    1.189725
C        0.245929    4.764346    0.864354
H        0.770291    5.291081    1.661247
C        0.459503    5.133482   -0.456837
H        1.138390    5.952141   -0.692540
C       -0.165319    4.433116   -1.482226
H        0.036658    4.706664   -2.516402
C       -1.035138    3.375056   -1.211079
C       -0.757407    3.264894    2.631096
H       -1.690149    2.692136    2.728127
C        0.389514    2.315179    2.981334
H        0.434456    1.470957    2.279446
H        0.277489    1.912296    3.996715
H        1.354420    2.839027    2.928838
C       -0.826429    4.421965    3.623008
H        0.122501    4.969898    3.678193
H       -1.038642    4.049122    4.631913
H       -1.608011    5.146064    3.359199
C       -1.696983    2.601390   -2.335958
H       -1.791143    1.554255   -2.008408
C       -3.109363    3.112635   -2.621866
H       -3.770959    2.999398   -1.752814
H       -3.561820    2.555689   -3.452890
H       -3.096764    4.175223   -2.900270
C       -0.854408    2.560329   -3.604349
H       -0.801990    3.538322   -4.101044
H       -1.288728    1.855423   -4.322661
H        0.167404    2.225146   -3.387634
C       -3.432920   -1.956943   -0.025867
C       -3.677738   -2.147120   -1.402562
C       -3.739914   -3.456763   -1.880303
H       -3.936051   -3.628896   -2.938040
C       -3.542408   -4.542055   -1.034248
H       -3.582783   -5.555481   -1.429218
C       -3.276718   -4.329691    0.310976
H       -3.098969   -5.181980    0.966925
C       -3.216228   -3.038674    0.843319
C       -3.895056   -0.979892   -2.350025
H       -3.519066   -0.068361   -1.859996
C       -5.383702   -0.756956   -2.620464
H       -5.836088   -1.644027   -3.083761
H       -5.534036    0.089504   -3.302705
H       -5.941253   -0.543333   -1.699787
C       -3.120729   -1.131590   -3.655883
H       -2.050355   -1.280359   -3.468894
H       -3.238254   -0.230178   -4.271275
H       -3.484791   -1.976741   -4.253976
C       -2.889376   -2.851019    2.311051
H       -2.989432   -1.781644    2.549191
C       -1.442889   -3.254684    2.598939
H       -1.283065   -4.320341    2.386937
H       -1.191422   -3.079183    3.653095
H       -0.741999   -2.684213    1.977940
C       -3.848163   -3.626701    3.213617
H       -4.898856   -3.378913    3.015674
H       -3.643530   -3.415029    4.270208
H       -3.739219   -4.709692    3.072463
N        0.401776   -2.746312   -0.640335
N        0.369497   -3.870332   -0.584701
C        3.773741   -1.859915   -0.728762
H        3.621829   -2.690931   -0.014322
C        5.265964   -1.503839   -0.719959
H        5.449863   -0.718574   -1.472598
H        5.576746   -1.080131    0.243105
C        6.119499   -2.723298   -1.059499
H        7.184915   -2.454679   -1.048108
H        5.983423   -3.484134   -0.273241
C        5.729932   -3.316142   -2.407904
H        6.322321   -4.217021   -2.618157
H        5.976546   -2.591527   -3.201263
C        4.238370   -3.623869   -2.463258
H        4.003474   -4.430776   -1.749175
H        3.960287   -4.002489   -3.456067
C        3.398961   -2.399421   -2.115171
H        3.568583   -1.614103   -2.869398
H        2.331499   -2.630511   -2.168576
C        3.438913    1.053234   -0.543936
H        4.497998    0.951685   -0.248155
C        3.390616    1.298288   -2.054315
H        2.334497    1.370470   -2.359138
H        3.803629    0.438723   -2.600500
C        4.139180    2.571011   -2.433320
H        5.209168    2.448939   -2.193529
H        4.083266    2.734046   -3.518393
C        3.587080    3.775773   -1.682200
H        2.545557    3.945909   -2.000475
H        4.147233    4.685883   -1.938970
C        3.607453    3.539800   -0.176975
H        3.168886    4.396849    0.354247
H        4.653926    3.464999    0.164695
C        2.864231    2.261812    0.199237
H        1.794494    2.364185   -0.051911
H        2.912970    2.110453    1.287584
C        2.840788   -0.594680    1.769478
H        2.123650    0.180834    2.090108
C        4.195629   -0.231730    2.382352
H        4.920812   -1.035916    2.179862
H        4.610448    0.684285    1.937429
C        4.052433   -0.068775    3.894299
H        5.015703    0.208318    4.344215
H        3.362086    0.767995    4.096364
C        3.510280   -1.341305    4.536708
H        4.258191   -2.142846    4.421595
H        3.376136   -1.200089    5.617794
C        2.204253   -1.787352    3.886909
H        1.413035   -1.049516    4.105359
H        1.865894   -2.739534    4.318510
C        2.343769   -1.910842    2.373381
H        3.057527   -2.718158    2.136104
H        1.384151   -2.195623    1.921135
51
1c-xylAlH2.log
N       -1.422258   -0.202660    0.291899
C       -1.257590   -0.492544    1.583588
Al        0.000004   -0.034467   -1.023691
H        0.000003    1.411033   -1.640001
H        0.000006   -1.265055   -2.003514
N        1.422261   -0.202661    0.291902
C       -0.000001   -0.665850    2.180872
H       -0.000002   -0.913159    3.238023
C        1.257590   -0.492543    1.583591
C       -2.471287   -0.621028    2.458472
H       -3.168039   -1.370738    2.063798
H       -3.031678    0.321938    2.492251
H       -2.200420   -0.898511    3.480141
C        2.471287   -0.621044    2.458475
H        3.168013   -1.370784    2.063812
H        2.200415   -0.898500    3.480150
H        3.031708    0.321904    2.492233
C       -2.740762    0.040739   -0.211639
C       -3.474885   -1.020241   -0.767368
C       -4.735764   -0.742569   -1.300592
H       -5.315176   -1.557791   -1.733784
C       -5.250213    0.549124   -1.287098
C       -4.506375    1.587215   -0.736592
H       -4.904864    2.601641   -0.727938
C       -3.241742    1.353684   -0.192565
C        2.740764    0.040751   -0.211634
C        3.474908   -1.020234   -0.767325
C        4.735785   -0.742557   -1.300550
H        5.315214   -1.557782   -1.733711
C        5.250212    0.549147   -1.287095
C        4.506352    1.587243   -0.736629
H        4.904822    2.601677   -0.728012
C        3.241720    1.353707   -0.192603
C        2.429620    2.463906    0.401133
H        2.222334    2.299755    1.468111
H        2.944458    3.425729    0.307274
H        1.451445    2.549666   -0.091062
C        2.914890   -2.409877   -0.774118
H        2.735603   -2.786052    0.242902
H        1.946452   -2.452356   -1.289464
H        3.596632   -3.108350   -1.270430
C       -2.914842   -2.409875   -0.774206
H       -1.946401   -2.452317   -1.289548
H       -2.735555   -2.786084    0.242801
H       -3.596569   -3.108341   -1.270548
C       -2.429675    2.463872    0.401233
H       -1.451485    2.549660   -0.090927
H       -2.944523    3.425691    0.307388
H       -2.222424    2.299689    1.468213
H       -6.233036    0.748286   -1.710448
H        6.233033    0.748313   -1.710448
206
7c.log
Pd       -0.486682    0.855641    1.078265
Al        1.429872    1.358777   -0.443244
H        0.745124    2.217421    0.936275
P       -1.686305    1.708138    2.920953
N        3.338455    1.625913   -0.048901
C        4.190251    2.210784   -0.895183
C        3.780418    2.909237   -2.039914
H        4.573907    3.294051   -2.673420
C        2.470712    3.268852   -2.400633
N        1.390365    2.807850   -1.771766
C        5.666854    2.135465   -0.622691
H        5.947257    2.711595    0.267789
H        6.244624    2.517193   -1.469253
H        5.971689    1.099796   -0.423830
C        2.304202    4.234321   -3.539965
H        1.612365    3.833884   -4.292934
H        3.261877    4.450531   -4.022110
H        1.869158    5.182530   -3.199727
C        3.817885    1.239304    1.243090
C        4.031944    2.242389    2.208039
C        4.488562    1.865398    3.473110
H        4.673685    2.638284    4.219500
C        4.697347    0.527347    3.791248
H        5.047898    0.250528    4.784378
C        4.466019   -0.450989    2.832249
H        4.638910   -1.501927    3.065886
C        4.032978   -0.115279    1.545957
C        3.737342    3.676839    1.889991
H        4.253046    4.036471    0.989518
H        4.016231    4.335332    2.720197
H        2.662541    3.809528    1.694218
C        3.824869   -1.169668    0.509589
H        2.778380   -1.189266    0.157686
H        4.070423   -2.165113    0.897916
H        4.439363   -0.985607   -0.385131
C        0.130676    3.451576   -1.999524
C       -0.827914    2.879892   -2.852869
C       -2.047578    3.543636   -3.020808
H       -2.790527    3.104488   -3.687071
C       -2.312157    4.742249   -2.370763
H       -3.266220    5.246885   -2.518283
C       -1.356053    5.289114   -1.521237
H       -1.562309    6.218910   -0.989160
C       -0.133522    4.651157   -1.310400
C       -0.555044    1.606400   -3.585258
H       -1.443555    1.264099   -4.128760
H       -0.249878    0.798464   -2.896140
H        0.261946    1.720530   -4.315346
C        0.866236    5.205546   -0.344089
H        1.069558    4.468802    0.446406
H        0.496683    6.123023    0.127902
H        1.835961    5.431454   -0.810669
C       -3.027237    2.938167    2.492949
H       -3.844584    2.291179    2.131655
C       -2.675800    3.848913    1.308449
H       -1.857572    4.534945    1.575210
H       -2.291707    3.252301    0.468672
C       -3.894421    4.667632    0.892723
H       -3.642007    5.317424    0.045016
H       -4.682538    3.983699    0.533771
C       -4.439194    5.489379    2.054747
H       -3.678388    6.225618    2.363643
H       -5.319502    6.067706    1.742751
C       -4.779627    4.596860    3.240607
H       -5.605630    3.922351    2.958773
H       -5.144333    5.194306    4.087574
C       -3.579860    3.755352    3.665881
H       -3.865656    3.095956    4.496355
H       -2.792159    4.417631    4.060453
C       -2.563179    0.525501    4.122167
H       -1.994721   -0.412079    3.992547
C       -3.996329    0.222663    3.668407
H       -4.610724    1.134851    3.743277
H       -3.995483   -0.071649    2.605976
C       -4.646647   -0.860710    4.522772
H       -5.670551   -1.053656    4.170333
H       -4.091021   -1.800956    4.391269
C       -4.632978   -0.489447    5.997916
H       -5.233393    0.421288    6.158858
H       -5.099578   -1.279800    6.601330
C       -3.202928   -0.236360    6.451393
H       -2.621435   -1.168518    6.343811
H       -3.167814    0.028628    7.516932
C       -2.541453    0.860121    5.621090
H       -1.514411    1.008192    5.976145
H       -3.066856    1.809926    5.806745
C       -0.575015    2.641082    4.098526
H       -1.181857    2.884895    4.987395
C        0.589935    1.743486    4.531467
H        0.228142    0.764489    4.876243
H        1.216368    1.535656    3.644670
C        1.424912    2.410917    5.617540
H        0.805422    2.543921    6.520942
H        2.261972    1.759249    5.906747
C        1.946323    3.762946    5.148901
H        2.659718    3.588816    4.332078
H        2.504246    4.265925    5.951337
C        0.828030    4.656618    4.630641
H        1.244373    5.591218    4.227488
H        0.171646    4.947825    5.468076
C       -0.014404    3.959644    3.564991
H        0.589678    3.750387    2.666131
H       -0.819399    4.633675    3.247450
Pd        0.486682   -0.855641   -1.078265
Al       -1.429872   -1.358777    0.443244
H       -0.745124   -2.217421   -0.936275
P        1.686305   -1.708138   -2.920953
N       -3.338455   -1.625913    0.048901
C       -4.190251   -2.210784    0.895183
C       -3.780418   -2.909237    2.039914
H       -4.573907   -3.294051    2.673420
C       -2.470712   -3.268852    2.400633
N       -1.390365   -2.807850    1.771766
C       -5.666854   -2.135465    0.622691
H       -5.947257   -2.711595   -0.267789
H       -6.244624   -2.517193    1.469253
H       -5.971689   -1.099796    0.423830
C       -2.304202   -4.234321    3.539965
H       -1.612365   -3.833884    4.292934
H       -3.261877   -4.450531    4.022110
H       -1.869158   -5.182530    3.199727
C       -3.817885   -1.239304   -1.243090
C       -4.031944   -2.242389   -2.208039
C       -4.488562   -1.865398   -3.473110
H       -4.673685   -2.638284   -4.219500
C       -4.697347   -0.527347   -3.791248
H       -5.047898   -0.250528   -4.784378
C       -4.466019    0.450989   -2.832249
H       -4.638910    1.501927   -3.065886
C       -4.032978    0.115279   -1.545957
C       -3.737342   -3.676839   -1.889991
H       -4.253046   -4.036471   -0.989518
H       -4.016231   -4.335332   -2.720197
H       -2.662541   -3.809528   -1.694218
C       -3.824869    1.169668   -0.509589
H       -2.778380    1.189266   -0.157686
H       -4.070423    2.165113   -0.897916
H       -4.439363    0.985607    0.385131
C       -0.130676   -3.451576    1.999524
C        0.827914   -2.879892    2.852869
C        2.047578   -3.543636    3.020808
H        2.790527   -3.104488    3.687071
C        2.312157   -4.742249    2.370763
H        3.266220   -5.246885    2.518283
C        1.356053   -5.289114    1.521237
H        1.562309   -6.218910    0.989160
C        0.133522   -4.651157    1.310400
C        0.555044   -1.606400    3.585258
H        1.443555   -1.264099    4.128760
H        0.249878   -0.798464    2.896140
H       -0.261946   -1.720530    4.315346
C       -0.866236   -5.205546    0.344089
H       -1.069558   -4.468802   -0.446406
H       -0.496683   -6.123023   -0.127902
H       -1.835961   -5.431454    0.810669
C        3.027237   -2.938167   -2.492949
H        3.844584   -2.291179   -2.131655
C        2.675800   -3.848913   -1.308449
H        1.857572   -4.534945   -1.575210
H        2.291707   -3.252301   -0.468672
C        3.894421   -4.667632   -0.892723
H        3.642007   -5.317424   -0.045016
H        4.682538   -3.983699   -0.533771
C        4.439194   -5.489379   -2.054747
H        3.678388   -6.225618   -2.363643
H        5.319502   -6.067706   -1.742751
C        4.779627   -4.596860   -3.240607
H        5.605630   -3.922351   -2.958773
H        5.144333   -5.194306   -4.087574
C        3.579860   -3.755352   -3.665881
H        3.865656   -3.095956   -4.496355
H        2.792159   -4.417631   -4.060453
C        2.563179   -0.525501   -4.122167
H        1.994721    0.412079   -3.992547
C        3.996329   -0.222663   -3.668407
H        4.610724   -1.134851   -3.743277
H        3.995483    0.071649   -2.605976
C        4.646647    0.860710   -4.522772
H        5.670551    1.053656   -4.170333
H        4.091021    1.800956   -4.391269
C        4.632978    0.489447   -5.997916
H        5.233393   -0.421288   -6.158858
H        5.099578    1.279800   -6.601330
C        3.202928    0.236360   -6.451393
H        2.621435    1.168518   -6.343811
H        3.167814   -0.028628   -7.516932
C        2.541453   -0.860121   -5.621090
H        1.514411   -1.008192   -5.976145
H        3.066856   -1.809926   -5.806745
C        0.575015   -2.641082   -4.098526
H        1.181857   -2.884895   -4.987395
C       -0.589935   -1.743486   -4.531467
H       -0.228142   -0.764489   -4.876243
H       -1.216368   -1.535656   -3.644670
C       -1.424912   -2.410917   -5.617540
H       -0.805422   -2.543921   -6.520942
H       -2.261972   -1.759249   -5.906747
C       -1.946323   -3.762946   -5.148901
H       -2.659718   -3.588816   -4.332078
H       -2.504246   -4.265925   -5.951337
C       -0.828030   -4.656618   -4.630641
H       -1.244373   -5.591218   -4.227488
H       -0.171646   -4.947825   -5.468076
C        0.014404   -3.959644   -3.564991
H       -0.589678   -3.750387   -2.666131
H        0.819399   -4.633675   -3.247450
