218
2.log
Mg        3.738540   10.492368   14.028706
Mg        5.776132   11.609547   10.771541
Mg        4.287351    8.181988   11.346675
Mg        2.263962   10.940418   10.632578
H        3.593521    9.242791   12.713278
H        4.097608   11.031493   10.331597
N        4.446638    9.802103   15.835057
C        5.741874    9.605746   16.107395
C        6.794985   10.141506   15.350637
H        7.796549    9.878340   15.668942
C        6.713107   11.070024   14.288282
N        5.561662   11.405171   13.721910
C        6.114102    8.789813   17.326292
H        5.757587    9.274304   18.240624
H        7.193857    8.651824   17.400598
H        5.633813    7.807223   17.295130
C        7.988184   11.720971   13.808796
H        8.102862   11.612021   12.725649
H        8.860283   11.288313   14.299835
H        7.972714   12.797078   14.008849
N        5.631901   12.358012   12.681861
C        5.445766   13.623795   13.030416
C        5.492676   14.681831   12.096692
H        5.243814   15.661809   12.486292
C        5.901655   14.638802   10.755341
N        6.210764   13.518919   10.089145
C        5.200980   13.965136   14.480947
H        4.356862   13.395777   14.881900
H        4.995928   15.029078   14.605122
H        6.067120   13.700086   15.095454
C        6.029206   15.969830   10.047420
H        7.077869   16.279524    9.995941
H        5.471370   16.748135   10.571226
H        5.669902   15.903670    9.016330
C        3.485046    9.447510   16.821063
C        3.049799   10.454270   17.717110
C        2.067037   10.123055   18.652722
H        1.711686   10.876960   19.347808
C        1.511167    8.846267   18.693597
H        0.745487    8.611158   19.428156
C        1.913351    7.884364   17.774345
H        1.442603    6.904949   17.784814
C        2.895442    8.165614   16.818790
C        3.598584   11.871608   17.606121
H        3.713665   12.066128   16.531339
C        2.654030   12.935846   18.165539
H        1.641204   12.823306   17.776105
H        3.013408   13.930741   17.884150
H        2.613340   12.904216   19.260942
C        4.987720   12.035490   18.241493
H        4.972562   11.715482   19.289724
H        5.287209   13.089379   18.216370
H        5.754153   11.467841   17.712078
C        3.244183    7.142502   15.750053
H        4.150376    7.490803   15.245729
C        3.526258    5.754150   16.331077
H        4.334932    5.781446   17.068979
H        3.813163    5.061855   15.534291
H        2.642627    5.332507   16.821859
C        2.142327    7.065456   14.682352
H        1.185376    6.768535   15.127055
H        2.402287    6.340627   13.902705
H        1.998957    8.026845   14.180674
C        6.865229   13.637894    8.829230
C        8.257570   13.893207    8.795363
C        8.913252   13.854377    7.562723
H        9.986552   14.021867    7.527113
C        8.220137   13.605979    6.381493
H        8.748934   13.581719    5.432440
C        6.847691   13.392897    6.423376
H        6.308270   13.197968    5.500106
C        6.149327   13.395566    7.635625
C        9.047107   14.198000   10.060535
H        8.332423   14.361700   10.872295
C        9.889030   15.473463    9.917960
H       10.709461   15.337141    9.204865
H       10.335744   15.741844   10.881298
H        9.289690   16.321602    9.571507
C        9.930337   13.016864   10.475000
H        9.337898   12.115598   10.644905
H       10.474944   13.248780   11.397257
H       10.662402   12.776535    9.697696
C        4.656008   13.110657    7.640272
H        4.298555   13.241424    8.667607
C        4.346656   11.664582    7.228920
H        4.700998   11.459339    6.211946
H        3.268075   11.474145    7.263273
H        4.818010   10.942666    7.901791
C        3.902328   14.099690    6.744091
H        4.075887   15.133166    7.060886
H        2.825887   13.906691    6.775546
H        4.218910   14.015195    5.699025
N        4.442686    6.110350   11.327535
C        3.387193    5.292038   11.347155
C        2.069614    5.742842   11.180787
H        1.283609    5.015798   11.354037
C        1.641095    6.981813   10.641107
N        2.479058    7.974380   10.359318
C        3.615520    3.808277   11.510782
H        4.127680    3.412440   10.626266
H        2.676810    3.265340   11.635545
H        4.265695    3.602677   12.367314
C        0.163232    7.121530   10.363968
H       -0.133910    8.170454   10.361029
H       -0.409666    6.581116   11.121383
H       -0.102290    6.698838    9.389141
N        1.973460    9.111537    9.705174
C        1.688836    9.021303    8.410053
C        1.044757   10.059690    7.691636
H        0.869015    9.858617    6.640494
C        0.465936   11.227186    8.211280
N        0.725807   11.683731    9.439336
C        2.024820    7.768286    7.637879
H        2.880933    7.259731    8.082745
H        2.247476    8.018729    6.598048
H        1.188209    7.061718    7.634216
C       -0.524753   11.973345    7.349791
H       -1.529834   11.887604    7.778536
H       -0.551525   11.581803    6.331212
H       -0.287546   13.041894    7.318236
C        5.751990    5.588960   11.137620
C        6.231291    5.434969    9.816290
C        7.583807    5.144926    9.619530
H        7.967775    5.054016    8.606639
C        8.453045    4.996901   10.696340
H        9.506113    4.791442   10.525604
C        7.961407    5.108684   11.992557
H        8.638159    4.979885   12.833636
C        6.613471    5.393356   12.234908
C        5.323529    5.657178    8.618000
H        4.297927    5.740364    8.991060
C        5.667076    6.980567    7.920774
H        6.717092    6.997755    7.608956
H        5.505092    7.829698    8.593596
H        5.045339    7.133250    7.032006
C        5.365719    4.484576    7.631928
H        6.349079    4.384382    7.159502
H        4.631239    4.633239    6.832879
H        5.138353    3.538003    8.132833
C        6.108710    5.521328   13.658613
H        5.016091    5.591160   13.611030
C        6.473177    4.295865   14.505266
H        6.110832    3.370683   14.045321
H        6.036468    4.376160   15.505520
H        7.557242    4.201457   14.630187
C        6.619831    6.807578   14.310849
H        7.713989    6.831407   14.337284
H        6.263160    6.885203   15.340497
H        6.283287    7.699496   13.772699
C       -0.133321   12.644803   10.041511
C       -1.272757   12.191980   10.744985
C       -1.980871   13.100518   11.536012
H       -2.836597   12.754153   12.109501
C       -1.592565   14.433847   11.627361
H       -2.141762   15.121182   12.264615
C       -0.499129   14.878953   10.892211
H       -0.204308   15.923961   10.949326
C        0.236486   14.003195   10.087557
C       -1.675994   10.727380   10.731613
H       -1.118897   10.234484    9.928585
C       -3.168891   10.530451   10.447501
H       -3.794782   10.920820   11.257347
H       -3.397031    9.464161   10.343502
H       -3.466210   11.035238    9.522575
C       -1.268528   10.059154   12.051168
H       -0.179867   10.072785   12.171172
H       -1.597048    9.014958   12.087752
H       -1.704401   10.586326   12.906571
C        1.430129   14.507825    9.304727
H        1.753287   13.689154    8.653348
C        2.603743   14.844605   10.226401
H        2.341081   15.638855   10.933214
H        3.460985   15.187753    9.642420
H        2.928561   13.979620   10.813676
C        1.065073   15.705620    8.420154
H        0.226763   15.469527    7.756580
H        1.917946   16.001283    7.801816
H        0.778089   16.575752    9.020547
C        1.678694   11.810692   12.555948
H        0.809573   12.485942   12.427100
C        6.333388    8.750411   10.810879
H        6.998671    7.867351   10.735418
N        6.967234    9.853878   10.524729
C        8.362650    9.757996   10.194083
C        9.307776    9.354082   11.156348
C       10.661899    9.373014   10.798253
H       11.402106    9.087106   11.541959
C       11.067832    9.723045    9.516093
H       12.123907    9.731249    9.260830
C       10.111233   10.038378    8.554589
H       10.414391   10.276589    7.538220
C        8.753962   10.059225    8.875823
C        8.919715    8.825671   12.509551
H        7.961010    9.204363   12.864055
H        9.680369    9.063114   13.258914
H        8.825386    7.735076   12.462753
C        7.719298   10.340506    7.830262
H        7.027638    9.499394    7.722429
H        8.177311   10.545442    6.860794
H        7.120914   11.215276    8.087533
N        1.995255   11.677550   13.815070
C        1.173231   12.382555   14.762347
C        0.321547   11.622183   15.586909
C        0.294977   14.417008   15.705802
C       -0.537213   12.290566   16.460855
C       -0.546723   13.682455   16.531663
H        0.279956   15.503801   15.744544
H       -1.203780   11.707172   17.090944
H       -1.210761   14.189919   17.225856
C        0.297203   10.126846   15.480312
H        0.074315    9.802433   14.460277
H        1.263717    9.698978   15.750741
H       -0.445476    9.693981   16.153754
C        1.151418   13.788854   14.792061
C        1.932441   14.642307   13.828283
H        2.329659   15.532274   14.326023
H        2.760623   14.114590   13.355952
H        1.274347   14.977168   13.018906
222
3-dimer.log
Mg       12.559452    7.866881    8.281883
Mg       11.413106    9.672067    5.690631
N       14.221088    6.704570    8.599432
C       15.429058    7.047592    8.140987
C       15.739040    8.273378    7.518079
H       16.760631    8.361007    7.165273
C       14.893390    9.344859    7.166978
N       13.621961    9.405284    7.552413
C       16.583747    6.067656    8.213986
H       16.405873    5.263931    8.928930
H       17.511620    6.580324    8.479856
H       16.733945    5.618335    7.226962
C       15.436379   10.409824    6.248978
H       14.877010   10.385041    5.306838
H       16.493610   10.247770    6.035141
H       15.304954   11.416139    6.655574
N       12.809609   10.408400    6.978392
C       12.720325   11.577469    7.592405
C       11.971035   12.643379    7.043818
H       11.981942   13.562995    7.614355
C       11.292010   12.676086    5.818795
N       11.059203   11.594183    5.056374
C       13.430824   11.788268    8.901467
H       13.075822   11.047678    9.627112
H       13.233111   12.783199    9.299871
H       14.511031   11.642623    8.813349
C       10.817498   14.030575    5.338908
H       11.243153   14.261185    4.357433
H       11.102203   14.820578    6.035649
H        9.729481   14.046459    5.215881
C       14.046343    5.454969    9.272302
C       14.162961    5.429699   10.683902
C       13.983388    4.213227   11.346320
H       14.072785    4.173345   12.426653
C       13.679104    3.047227   10.649748
H       13.547761    2.110592   11.184606
C       13.518041    3.095333    9.272352
H       13.252945    2.190425    8.732602
C       14.465248    6.700158   11.462967
H       13.939472    7.517819   10.950566
C       13.958855    6.654565   12.904017
H       12.897852    6.399011   12.952353
H       14.087539    7.634770   13.365760
H       14.523741    5.938738   13.511976
C       15.963662    7.040402   11.462269
H       16.548798    6.193079   11.837050
H       16.156138    7.899599   12.113084
H       16.326774    7.295331   10.466413
C       10.664134   11.801849    3.701215
C       11.672618   11.819869    2.708264
C       11.284921   12.027237    1.381294
H       12.038173   12.050328    0.600468
C        9.944826   12.182271    1.036080
H        9.666347   12.339634   -0.002504
C        8.961714   12.112912    2.018322
H        7.917658   12.213122    1.736445
C        9.301275   11.922977    3.360436
C       13.135623   11.602895    3.077649
H       13.149285   10.832953    3.860638
C       13.788007   12.861507    3.669938
H       13.706879   13.700282    2.969092
H       14.852641   12.679837    3.855369
H       13.337258   13.153123    4.619603
C       13.990236   11.080180    1.922226
H       13.533765   10.213839    1.440646
H       14.970078   10.773546    2.301672
H       14.164033   11.854007    1.165034
C        8.236786   11.812191    4.437740
H        8.698891   12.127295    5.375909
C        7.805598   10.352948    4.625731
H        7.098273   10.251160    5.455793
H        8.660667    9.703481    4.840213
H        7.329973    9.969276    3.716688
C        7.020546   12.710378    4.202597
H        6.425161   12.379403    3.344710
H        7.320498   13.747950    4.023215
H        6.363656   12.689775    5.078512
O       11.310144    8.151953    9.831033
C       11.028696    6.919018   10.483236
H       11.417058    6.016422   10.021274
C       10.586435    6.940844   11.770772
H       10.386061    5.983858   12.254386
N       10.403923    8.093081   12.470848
C        9.771688    7.961916   13.730966
C        8.416812    7.556434   13.795595
C        7.805493    7.394134   15.041017
H        6.763236    7.084153   15.080857
C        8.507225    7.630024   16.220370
H        8.021228    7.501616   17.183820
C        9.830312    8.055099   16.151402
H       10.383262    8.258824   17.066094
C       10.476673    8.232432   14.922738
C        7.642025    7.307993   12.531116
H        7.770840    6.283459   12.162859
H        7.985783    7.960365   11.726353
H        6.570719    7.470958   12.679234
C       11.913652    8.668319   14.910214
H       12.088597    9.459305   15.643222
H       12.206759    9.046636   13.931941
H       12.575905    7.829478   15.152014
Mg        9.587472    7.942588    8.638024
Mg       10.763109    9.665120   11.244381
N        7.935567    6.756365    8.387764
C        6.727248    7.109007    8.841077
C        6.422041    8.337635    9.460261
H        5.400686    8.430499    9.812825
C        7.273075    9.407319    9.803840
N        8.537981    9.461919    9.399650
C        5.561794    6.142066    8.757282
H        5.759646    5.304149    8.088489
H        4.657573    6.656633    8.421697
H        5.352100    5.743129    9.754806
C        6.747911   10.474912   10.727948
H        7.308482   10.436607   11.668933
H        5.688812   10.327976   10.943608
H        6.895221   11.480651   10.325272
N        9.375495   10.445197    9.971684
C        9.487009   11.612717    9.355499
C       10.263383   12.660666    9.896641
H       10.268714   13.580883    9.326997
C       10.949448   12.676097   11.118931
N       11.164035   11.587105   11.874617
C        8.770515   11.837600    8.051814
H        9.093906   11.081465    7.327480
H        8.995263   12.823474    7.645129
H        7.687183   11.726634    8.152933
C       11.449538   14.020786   11.600769
H       11.028928   14.257174   12.583025
H       11.178170   14.816893   10.905637
H       12.537696   14.017121   11.722832
C        8.107495    5.503472    7.719618
C        8.003050    5.475306    6.306885
C        8.174462    4.254755    5.649467
H        8.092785    4.212246    4.568614
C        8.459550    3.087861    6.352278
H        8.583658    2.147867    5.821636
C        8.612990    3.139109    7.730531
H        8.866348    2.233525    8.274459
C        8.460935    4.338626    8.436289
C        7.721101    6.746034    5.520190
H        8.243372    7.563299    6.036852
C        8.250836    6.694708    4.087558
H        9.312768    6.439100    4.056329
H        8.128005    7.672647    3.619254
H        7.696751    5.976287    3.472980
C        6.225251    7.094942    5.498049
H        5.641503    6.252821    5.109727
H        6.047936    7.958951    4.849229
H        5.848693    7.345721    6.489878
C        8.686686    4.347756    9.937662
H        8.760629    5.395334   10.247606
C        7.520940    3.699356   10.695486
H        6.573191    4.199139   10.485675
H        7.412632    2.646150   10.411515
H        7.695145    3.739461   11.776679
C       10.002174    3.653354   10.316238
H       10.847440    4.010320    9.722379
H       10.237002    3.821992   11.372079
H        9.944507    2.569057   10.171101
C       11.570519   11.786361   13.228235
C       10.567864   11.822893   14.226222
C       10.965560   12.030568   15.550171
H       10.216821   12.066739   16.334803
C       12.309086   12.171157   15.887293
H       12.595107   12.330509   16.923544
C       13.285951   12.083793   14.900344
H       14.332661   12.172031   15.176115
C       12.936739   11.889939   13.561436
C        9.099508   11.629566   13.865265
H        9.068941   10.857262   13.085255
C        8.465248   12.897505   13.273181
H        8.563849   13.736242   13.971886
H        7.396732   12.733271   13.093807
H        8.915632   13.180178   12.320632
C        8.242424   11.125349   15.026813
H        8.687009   10.253424   15.509036
H        7.255570   10.834000   14.653527
H        8.085621   11.904919   15.781904
C       13.992671   11.755501   12.478814
H       13.535602   12.089826   11.545111
C       14.379377   10.285277   12.281143
H       15.072598   10.165111   11.441796
H       13.503424    9.659790   12.078821
H       14.856313    9.887384   13.183198
C       15.236281   12.615646   12.711733
H       15.826051   12.262734   13.564768
H       14.968735   13.660993   12.897361
H       15.887618   12.579350   11.832184
O       10.802049    8.213580    7.081462
C       11.166047    6.954910    6.522378
H       10.695336    6.069332    6.944236
C       11.653273    6.938019    5.240765
H       11.890378    5.968698    4.800245
N       11.836019    8.062641    4.515318
C       12.462986    7.909927    3.253689
C       13.809059    7.478950    3.183921
C       14.408977    7.305604    1.934377
H       15.445168    6.977040    1.888652
C       13.705039    7.553438    0.758952
H       14.183295    7.415550   -0.206969
C       12.390273    8.001803    0.834779
H       11.835647    8.215020   -0.076626
C       11.754888    8.192547    2.066907
C       14.590864    7.216517    4.441723
H       14.464534    6.187834    4.799723
H       14.258576    7.862677    5.255588
H       15.661274    7.378272    4.286025
C       10.327552    8.660064    2.085330
H       10.177776    9.487295    1.387424
H       10.031037    9.000556    3.076157
H        9.648946    7.848357    1.800015
C       13.679439    4.291038    8.562037
C       13.447652    4.295770    7.061650
H       13.424268    5.342433    6.741566
C       12.097349    3.661686    6.701096
H       11.273971    4.081018    7.284443
H       11.869031    3.808776    5.640442
H       12.097175    2.581166    6.880714
C       14.576637    3.583726    6.305281
H       15.550497    4.030808    6.516382
H       14.627665    2.526334    6.589432
H       14.406079    3.632064    5.223778
111
3-monomer.log
Mg        5.586324    3.304449    8.348277
Mg        5.754440    3.541126    5.607684
N        6.083803    3.337401   10.279281
C        7.309542    2.990421   10.694849
C        8.406515    2.829146    9.833571
H        9.308377    2.434136   10.289203
C        8.524994    3.135001    8.448982
N        7.528797    3.696134    7.774804
C        7.518869    2.701272   12.163121
H        7.028282    1.759291   12.432399
H        7.061171    3.478904   12.781455
H        8.578007    2.624948   12.414542
C        9.828947    2.769002    7.784347
H        9.731110    2.750806    6.697274
H       10.149386    1.782327    8.128612
H       10.618404    3.479582    8.049606
N        7.588011    3.986081    6.402905
C        8.360992    4.940297    5.903832
C        8.257264    5.344256    4.544112
H        9.034618    6.027788    4.220154
C        7.277808    5.055759    3.582616
N        6.156806    4.349749    3.816443
C        9.349217    5.693928    6.757793
H        9.082946    5.634115    7.815354
H        9.370072    6.743717    6.456838
H       10.361751    5.294983    6.637498
C        7.509472    5.602751    2.191717
H        8.314038    6.339771    2.180752
H        6.601567    6.056542    1.785131
H        7.783356    4.789574    1.510572
C        5.020843    3.609722   11.183205
C        4.716569    4.962656   11.468938
C        3.616403    5.236374   12.284952
H        3.367763    6.266108   12.521356
C        2.814088    4.211975   12.781709
H        1.960348    4.446992   13.411698
C        3.090791    2.891796   12.445762
H        2.438100    2.099553   12.803290
C        4.186882    2.567519   11.639837
C        5.554843    6.080619   10.867732
H        5.866428    5.739626    9.871612
C        4.780275    7.385254   10.678954
H        3.836106    7.218747   10.154315
H        5.372307    8.083589   10.079791
H        4.568633    7.875711   11.636423
C        6.838186    6.327918   11.673382
H        6.596904    6.587042   12.710648
H        7.406294    7.158725   11.239918
H        7.487903    5.449941   11.680598
C        4.412549    1.132141   11.197192
H        5.394859    1.083216   10.715026
C        4.417786    0.143097   12.368209
H        5.137571    0.439498   13.137776
H        4.682702   -0.860563   12.019323
H        3.433348    0.075086   12.843794
C        3.364828    0.728530   10.147165
H        3.377467    1.393449    9.275690
H        2.355617    0.768683   10.572007
H        3.545031   -0.290791    9.788913
C        5.214587    4.143060    2.764898
C        5.430700    3.115182    1.821187
C        4.474173    2.910120    0.822644
H        4.626959    2.122951    0.089373
C        3.322701    3.687646    0.761182
H        2.592325    3.519750   -0.025825
C        3.096011    4.664002    1.726936
H        2.179691    5.245326    1.690487
C        4.019547    4.900961    2.749022
C        6.626537    2.184955    1.941740
H        7.365469    2.667888    2.588415
C        7.306031    1.889380    0.600903
H        7.569723    2.811842    0.073531
H        6.663273    1.299521   -0.061506
H        8.223115    1.312582    0.760095
C        6.199775    0.882500    2.637117
H        5.751799    1.078232    3.617637
H        7.057749    0.217071    2.784139
H        5.453557    0.351216    2.035635
C        3.746707    5.938765    3.825389
H        4.198395    5.567580    4.750363
C        2.261878    6.148544    4.130757
H        1.749175    6.692025    3.328760
H        2.160271    6.735427    5.049184
H        1.743654    5.195252    4.275900
C        4.421776    7.280148    3.514797
H        5.506031    7.173073    3.429628
H        4.216706    7.996747    4.317304
H        4.042140    7.693943    2.573688
O        5.249462    1.980454    6.838856
C        3.975961    2.182207    6.362441
H        3.465128    1.362684    5.865407
C        3.468081    3.436337    6.501641
H        2.503890    3.728747    6.099402
N        4.310894    4.395028    7.110471
C        3.714855    5.632902    7.436903
C        4.404563    6.834156    7.155952
C        3.756837    8.055064    7.349600
H        4.285350    8.972636    7.101092
C        2.462911    8.114286    7.862525
H        1.966216    9.071053    7.995461
C        1.846437    6.935689    8.272264
H        0.877531    6.974338    8.765429
C        2.465724    5.692913    8.102714
C        5.830878    6.795851    6.692812
H        6.447475    6.215606    7.388351
H        6.250400    7.802910    6.625479
H        5.946002    6.328942    5.709899
C        1.860041    4.466211    8.737398
H        1.314960    3.822402    8.039374
H        1.168886    4.755889    9.533414
H        2.642450    3.848439    9.195307
137
3-THF.log
Mg        5.438766    4.262309    8.179553
Mg        5.831814    2.714841    5.238679
N        5.993693    3.617857   10.055977
C        7.134721    2.993419   10.365324
C        8.196331    2.784679    9.466178
H        9.053693    2.251002    9.860406
C        8.266622    3.123100    8.093078
N        7.320655    3.825996    7.494036
C        7.302474    2.409649   11.752127
H        6.674284    1.518394   11.860305
H        6.977878    3.114285   12.522015
H        8.338477    2.124457   11.943969
C        9.438930    2.614335    7.292946
H        9.079994    2.198405    6.348135
H        9.996834    1.854797    7.843782
H       10.127660    3.425969    7.035988
N        7.352436    3.935553    6.084685
C        7.914941    5.020384    5.586918
C        7.841995    5.332104    4.210063
H        8.419226    6.194248    3.897803
C        7.084584    4.712962    3.212325
N        6.252311    3.666902    3.392260
C        8.632767    5.988084    6.494300
H        7.951958    6.331606    7.278446
H        8.998501    6.854208    5.940839
H        9.476481    5.515486    7.005142
C        7.238337    5.307140    1.824976
H        7.739495    6.275387    1.867724
H        6.274984    5.431505    1.324621
H        7.837109    4.645550    1.190967
C        4.986072    3.754037   11.055418
C        4.858736    4.987690   11.735815
C        3.846076    5.115036   12.690380
H        3.728007    6.052322   13.223344
C        2.965329    4.070864   12.957181
H        2.182681    4.196171   13.700632
C        3.071494    2.881023   12.247660
H        2.358116    2.081815   12.430758
C        4.072266    2.703843   11.288079
C        5.783577    6.151117   11.407955
H        5.870974    6.172997   10.313005
C        5.226501    7.506815   11.841396
H        4.199325    7.648818   11.500160
H        5.831923    8.309316   11.409418
H        5.258317    7.623020   12.931777
C        7.197708    5.968506   11.979544
H        7.157131    5.825748   13.065649
H        7.800522    6.862155   11.781538
H        7.716980    5.116971   11.536964
C        4.115145    1.434657   10.456341
H        5.092452    1.399840    9.967277
C        3.970633    0.155072   11.285945
H        4.696836    0.122662   12.104578
H        4.128836   -0.725716   10.653500
H        2.971073    0.063881   11.724554
C        3.046661    1.498659    9.354761
H        3.182768    2.366947    8.701013
H        2.046324    1.571572    9.795802
H        3.073666    0.595029    8.732745
C        5.508903    3.257817    2.247709
C        6.091459    2.409276    1.278811
C        5.316326    1.991711    0.191655
H        5.752159    1.330697   -0.552841
C        3.992451    2.395124    0.057367
H        3.402357    2.061737   -0.791962
C        3.424614    3.225479    1.020322
H        2.389193    3.532086    0.908943
C        4.159044    3.669510    2.124189
C        7.503348    1.872259    1.445051
H        7.992647    2.458441    2.229002
C        8.348494    1.982625    0.171083
H        8.356512    3.003825   -0.221717
H        7.973365    1.326874   -0.622171
H        9.383285    1.687878    0.375023
C        7.449063    0.416321    1.927914
H        6.852717    0.333815    2.841048
H        8.453338    0.027834    2.131637
H        6.980973   -0.227498    1.174563
C        3.530338    4.581665    3.163639
H        3.956200    4.323555    4.139087
C        2.015572    4.416878    3.292634
H        1.478907    4.822620    2.427487
H        1.669343    4.956565    4.178989
H        1.732680    3.365172    3.405285
C        3.879813    6.057524    2.923901
H        4.953440    6.235894    3.010344
H        3.381233    6.684438    3.670819
H        3.551438    6.379749    1.928906
O        4.564714    3.243775    6.668159
C        3.304010    3.788523    6.500695
H        2.631390    3.298440    5.804038
C        2.964034    4.901537    7.190715
H        1.978428    5.342798    7.042322
N        3.871611    5.525389    8.034587
C        3.446567    6.677117    8.696410
C        4.197947    7.868433    8.542958
C        3.751986    9.051726    9.132170
H        4.326352    9.964618    8.986049
C        2.586457    9.079308    9.896861
H        2.245726   10.007625   10.347534
C        1.886727    7.892919   10.109046
H        1.007770    7.891947   10.751532
C        2.304284    6.687137    9.537250
C        5.467775    7.833662    7.740330
H        6.237375    7.245731    8.260812
H        5.876082    8.836690    7.583376
H        5.314183    7.349918    6.769764
C        1.600972    5.399881    9.873202
H        0.912592    5.068411    9.086971
H        1.028970    5.501026   10.799792
H        2.335457    4.599298   10.010104
O        4.344651    1.234281    4.532533
C        4.084652    0.482555    3.331074
H        4.568640   -0.500505    3.429639
H        4.520203    1.015885    2.492476
C        2.561935    0.355234    3.269226
H        2.150793    1.150358    2.643110
H        2.261106   -0.602603    2.836965
C        2.118868    0.514111    4.742228
H        1.542216   -0.338897    5.109122
H        1.505762    1.409806    4.872222
C        3.437164    0.662007    5.497973
H        3.407807    1.325173    6.358780
H        3.830665   -0.316903    5.802544
O        6.659590    1.047770    6.257881
C        7.424850   -0.063176    5.780341
H        8.399831   -0.073456    6.287360
H        7.582447    0.072300    4.709997
C        6.583178   -1.271787    6.158776
H        7.164222   -2.196614    6.193142
H        5.782258   -1.399169    5.423874
C        6.013346   -0.864195    7.532315
H        6.600689   -1.301395    8.344373
H        4.979921   -1.196019    7.662238
C        6.131691    0.669578    7.553792
H        5.189837    1.204683    7.665132
H        6.830078    1.020018    8.319928
78
4a.log
Al        3.290883    4.927952    5.651605
N        2.039059    3.668369    4.997871
C        2.099892    3.121448    3.775765
C        3.190164    3.300051    2.912742
H        3.128906    2.804437    1.951828
C        4.409504    3.929611    3.209532
N        4.611566    4.644819    4.324350
C        0.980558    2.219525    3.329468
H        0.996516    1.281735    3.894552
H        1.062554    1.984947    2.267300
H        0.010123    2.685103    3.524100
C        5.544267    3.763154    2.236173
H        5.752689    4.701645    1.715155
H        5.315293    2.999247    1.492368
H        6.459115    3.484937    2.767905
C        1.091307    3.137934    5.942417
C        1.429106    1.958848    6.630242
C        0.518552    1.444622    7.552907
H        0.772136    0.531311    8.087517
C       -0.698500    2.078742    7.820272
C       -0.989508    3.261604    7.139980
H       -1.926064    3.777433    7.341715
C       -0.107126    3.812161    6.205835
C        2.764288    1.302820    6.408869
H        2.941684    1.055874    5.356325
H        2.851214    0.382314    6.991306
H        3.565006    1.982668    6.720596
C       -1.647298    1.518052    8.846631
H       -2.666478    1.885506    8.695846
H       -1.340511    1.805793    9.859516
H       -1.671730    0.424152    8.814351
C       -0.413332    5.111040    5.518768
H        0.295328    5.881905    5.842005
H       -1.424570    5.455201    5.749298
H       -0.315250    5.029436    4.431163
C        5.882200    5.273290    4.568468
C        6.225208    6.470369    3.918693
C        7.418021    7.101350    4.284214
H        7.673056    8.042384    3.801155
C        8.268897    6.576970    5.254895
C        7.918805    5.362859    5.853065
H        8.580578    4.923807    6.596751
C        6.737574    4.696319    5.528416
C        5.373585    7.090328    2.846658
H        5.847991    6.978192    1.863775
H        5.247456    8.159616    3.030572
H        4.378266    6.647377    2.797945
C        9.512902    7.312870    5.675249
H       10.307352    6.622668    5.975180
H        9.304716    7.962497    6.534285
H        9.896994    7.947346    4.871065
C        6.386161    3.390662    6.189880
H        5.589014    3.530358    6.930588
H        7.254315    2.970135    6.703858
H        6.028488    2.654813    5.461860
O        3.507344    4.517531    7.378405
C        3.100534    5.607549    8.102786
H        2.996368    5.466762    9.173998
C        2.824302    6.748424    7.439790
H        2.495720    7.665694    7.918400
N        2.939083    6.711118    6.025615
C        3.308014    7.896681    5.358360
C        2.580108    8.313531    4.220927
C        2.917679    9.511265    3.587664
H        2.342928    9.828297    2.720203
C        3.969093   10.299454    4.049847
H        4.215663   11.234020    3.553432
C        4.720067    9.858034    5.136017
H        5.576506   10.438430    5.472792
C        4.423831    8.657665    5.788992
C        1.449530    7.476486    3.692194
H        1.755376    6.440628    3.499856
H        1.062379    7.887271    2.755369
H        0.627312    7.428827    4.411283
C        5.344744    8.149766    6.865682
H        4.918261    8.236498    7.869644
H        6.292716    8.694305    6.843456
H        5.562421    7.087661    6.710039
23
cis-enamidolate-dianion.log
O        9.924148    8.021993    8.213131
C        8.636485    7.910792    8.011309
H        8.161297    8.700971    7.372444
C        7.709913    6.996058    8.450255
H        6.679420    7.197122    8.117772
N        7.915779    5.791538    9.143667
C        6.981539    5.355258    9.992837
C        5.970506    6.154155   10.689606
C        4.971188    5.530988   11.432045
H        4.237672    6.169395   11.934936
C        4.897740    4.143544   11.614354
H        4.097540    3.687497   12.194115
C        5.945686    3.376197   11.074921
H        5.963958    2.296293   11.246407
C        6.966810    3.936471   10.325596
C        6.112568    7.654259   10.803529
H        5.947139    8.209378    9.873810
H        7.137178    7.915381   11.101027
H        5.427251    8.042174   11.571845
C        8.066478    3.078665    9.771399
H        7.957317    2.030777   10.084617
H        9.054177    3.440234   10.088044
H        8.090324    3.124429    8.673633
19
CN-Xyl.log
C       -0.618805    0.938834    0.000261
C        0.786939    0.900061    0.000663
C        1.460599    2.122266   -0.000022
C        0.759770    3.326319   -0.001049
C       -0.633372    3.331386   -0.001411
C       -1.355095    2.136941   -0.000765
H        2.546960    2.125273    0.000253
H        1.302927    4.266932   -0.001566
H       -1.173977    4.273700   -0.002206
C       -1.900171   -1.279428    0.001435
N       -1.311193   -0.260134    0.000901
C       -2.855847    2.110320   -0.001140
H       -3.240383    1.581538   -0.880300
H       -3.240845    1.582640    0.878479
H       -3.266251    3.122458   -0.001883
C        1.513997   -0.413113    0.001784
H        1.248450   -1.009775    0.881491
H        1.249044   -1.010951   -0.877305
H        2.595801   -0.262859    0.002052
2
CO.log
C       -3.727095    0.240642    0.000000
O       -2.590660    0.240642    0.000000
218
INT-1.log
Mg        3.760901   10.498915   14.141688
Mg        5.544560   11.735419   10.985032
Mg        4.545326    8.439729   11.075395
Mg        2.293446   10.786901   10.658066
H        4.032958    9.573250   12.524427
H        4.629176   11.723239    8.947514
N        4.316497    9.927246   16.048545
C        5.579144    9.915197   16.496674
C        6.653150   10.541609   15.851109
H        7.628884   10.392749   16.297468
C        6.628425   11.337330   14.687781
N        5.512338   11.553530   14.003187
C        5.900538    9.159575   17.767841
H        5.229985    9.443388   18.583076
H        6.931366    9.328330   18.083000
H        5.758015    8.084565   17.606446
C        7.943359   11.903837   14.210882
H        8.242071   11.385462   13.293413
H        8.726563   11.754848   14.955412
H        7.888606   12.965922   13.963114
N        5.594633   12.426577   12.896766
C        5.535842   13.730016   13.176600
C        5.787068   14.728570   12.218173
H        5.633066   15.746572   12.557851
C        6.371121   14.594508   10.944233
N        6.548923   13.429214   10.311734
C        5.263064   14.172251   14.594325
H        4.535066   13.516924   15.079764
H        4.904390   15.202869   14.614089
H        6.175923   14.118617   15.198283
C        6.775638   15.891441   10.278534
H        7.608175   15.754221    9.586736
H        7.042942   16.653332   11.013451
H        5.922100   16.266896    9.702282
C        3.302646    9.452508   16.929086
C        2.627093   10.391401   17.744157
C        1.604867    9.923086   18.574032
H        1.063539   10.620403   19.204707
C        1.250234    8.576584   18.594830
H        0.449809    8.236797   19.246660
C        1.906743    7.671956   17.768300
H        1.604737    6.628407   17.770740
C        2.937406    8.090892   16.921510
C        2.987772   11.871162   17.687096
H        3.162276   12.105406   16.627338
C        1.866932   12.785171   18.182398
H        0.908677   12.536603   17.725373
H        2.098522   13.824508   17.929973
H        1.759138   12.731521   19.272476
C        4.280604   12.203576   18.449285
H        4.209751   11.866469   19.489774
H        4.438568   13.288018   18.458182
H        5.162485   11.750632   17.994788
C        3.580921    7.122492   15.945391
H        4.525330    7.563962   15.610581
C        3.898821    5.757241   16.560803
H        4.519938    5.855011   17.457271
H        4.435184    5.135761   15.836675
H        2.990169    5.213643   16.841024
C        2.694749    6.956039   14.704988
H        1.702467    6.582641   14.982839
H        3.135720    6.254878   13.992356
H        2.548453    7.898463   14.165634
C        7.466522   13.369827    9.210270
C        8.815912   13.049680    9.499660
C        9.725687   12.942154    8.447291
H       10.761982   12.697665    8.659206
C        9.325122   13.124870    7.128274
H       10.042139   13.020141    6.318707
C        8.001727   13.437398    6.854677
H        7.689999   13.585517    5.824140
C        7.056600   13.579481    7.877428
C        9.272962   12.852716   10.934243
H        8.410529   12.459631   11.482367
C        9.651642   14.183306   11.601786
H       10.456715   14.674979   11.043940
H       10.003719   14.009168   12.625138
H        8.804182   14.869050   11.654889
C       10.429704   11.860285   11.077339
H       10.258113   10.955540   10.490994
H       10.551309   11.573864   12.127519
H       11.379721   12.298808   10.751714
C        5.647957   14.010687    7.509534
H        5.061299   14.040891    8.433974
C        4.970138   13.022537    6.552699
H        5.430038   13.055283    5.558841
H        3.908020   13.266117    6.437602
H        5.057730   12.000245    6.920647
C        5.650403   15.415905    6.887652
H        6.128145   16.152539    7.537678
H        4.629505   15.752965    6.678494
H        6.194774   15.414578    5.937066
N        5.051570    6.457573   11.298595
C        4.165865    5.492139   11.590993
C        2.776238    5.665102   11.565486
H        2.182066    4.833696   11.928705
C        2.037935    6.763792   11.060580
N        2.639668    7.842027   10.587458
C        4.675635    4.122796   11.983675
H        5.416631    3.763090   11.263858
H        3.862855    3.397220   12.043686
H        5.177130    4.162188   12.956587
C        0.533247    6.652732   11.070289
H        0.068353    7.634171   10.961731
H        0.207611    6.197250   12.009675
H        0.174507    6.012094   10.257719
N        1.894600    8.849524    9.954618
C        1.505945    8.632676    8.701644
C        0.828115    9.608628    7.930528
H        0.577629    9.309532    6.919028
C        0.353379   10.864110    8.342043
N        0.666088   11.415909    9.515884
C        1.793198    7.311071    8.026909
H        2.746140    6.894866    8.364408
H        1.816635    7.435076    6.942603
H        1.019501    6.572522    8.261486
C       -0.561111   11.614835    7.400452
H       -1.571663   11.685389    7.817759
H       -0.626265   11.127347    6.425990
H       -0.207027   12.642346    7.265531
C        6.428468    6.122806   11.162719
C        6.952257    5.950400    9.857869
C        8.323155    5.718146    9.721911
H        8.750775    5.589615    8.733587
C        9.163225    5.671433   10.831211
H       10.227953    5.497673   10.699585
C        8.638432    5.860576   12.103240
H        9.302321    5.844126   12.963399
C        7.271176    6.085687   12.292767
C        6.045449    6.049349    8.637709
H        5.401197    6.925781    8.794870
C        6.809590    6.276668    7.334107
H        7.353148    5.374798    7.026960
H        7.516485    7.104135    7.417298
H        6.105441    6.521442    6.533047
C        5.123083    4.829995    8.483174
H        5.712225    3.907155    8.431539
H        4.547468    4.912680    7.554150
H        4.409476    4.742244    9.303809
C        6.738001    6.365777   13.686437
H        5.646608    6.281405   13.656379
C        7.256835    5.373469   14.732940
H        7.060667    4.337324   14.438662
H        6.772525    5.554369   15.697789
H        8.336051    5.475355   14.889298
C        7.064209    7.801952   14.107044
H        8.139687    8.000026   14.038462
H        6.757467    7.984591   15.138890
H        6.549734    8.542946   13.486022
C       -0.061842   12.532808    9.996748
C       -1.318296   12.324830   10.617852
C       -1.936369   13.404501   11.251433
H       -2.889877   13.259497   11.749797
C       -1.343290   14.665507   11.278001
H       -1.837364   15.489291   11.785732
C       -0.116377   14.860013   10.655686
H        0.347882   15.843180   10.677432
C        0.540017   13.805782   10.010909
C       -1.924825   10.930952   10.682610
H       -1.624666   10.387312    9.780432
C       -3.455057   10.930487   10.728017
H       -3.836297   11.313929   11.680960
H       -3.831976    9.908197   10.619712
H       -3.881480   11.539320    9.923940
C       -1.346330   10.159439   11.877873
H       -0.267844   10.017465   11.759458
H       -1.805706    9.167793   11.961619
H       -1.521299   10.701392   12.813763
C        1.908171   14.027842    9.396454
H        2.211967   13.090351    8.914552
C        2.940245   14.349137   10.481447
H        2.718961   15.299112   10.979446
H        3.944832   14.417657   10.058781
H        2.962219   13.574896   11.257600
C        1.888813   15.111898    8.314651
H        1.169132   14.871636    7.525668
H        2.877885   15.209462    7.857484
H        1.617499   16.089060    8.729376
C        1.640042   11.599180   12.564521
H        0.719778   12.198359   12.412354
C        4.222402   10.866839    9.521017
H        3.536499   10.439017    8.780891
N        5.357359    9.939044    9.898487
C        6.337849    9.690021    8.904203
C        7.683680    9.518196    9.320486
C        8.703264    9.487095    8.370025
H        9.732063    9.386175    8.707753
C        8.426085    9.594717    7.008823
H        9.231145    9.611451    6.280474
C        7.098269    9.598528    6.599663
H        6.859291    9.556052    5.538735
C        6.045222    9.583054    7.520571
C        8.011898    9.352966   10.777945
H        7.873960   10.270893   11.363484
H        9.050034    9.041927   10.912048
H        7.398639    8.579441   11.247120
C        4.654668    9.285846    7.020761
H        4.113795    8.676441    7.749936
H        4.713333    8.712800    6.089983
H        4.035282   10.167635    6.824370
N        1.892152   11.432434   13.833942
C        0.913984   11.997579   14.726970
C        0.031342   11.117366   15.377389
C       -0.279836   13.894299   15.601728
C       -1.012461   11.661193   16.129708
C       -1.172270   13.041309   16.242300
H       -0.400076   14.971503   15.688504
H       -1.709250   10.989402   16.624620
H       -1.987488   13.449042   16.833452
C        0.175858    9.633233   15.206889
H        0.154225    9.350529   14.149634
H        1.125925    9.284368   15.617589
H       -0.621989    9.097348   15.725941
C        0.771227   13.391981   14.826239
C        1.660871   14.338080   14.064325
H        1.792549   15.276200   14.611618
H        2.644890   13.911529   13.864219
H        1.217892   14.577736   13.090283
220
INT-2.log
Mg        3.730893   10.403771   14.325132
Mg        5.922722   11.262213   10.850632
Mg        4.435403    8.280268   10.099201
Mg        2.202389   10.924691   10.670167
H        4.278054   10.327306   10.514067
N        4.465234    9.732504   16.147384
C        5.763802    9.618156   16.450859
C        6.816155   10.058264   15.629014
H        7.814864    9.898495   16.017675
C        6.743382   10.856788   14.469857
N        5.610941   11.060348   13.802371
C        6.162449    9.053621   17.797799
H        5.676573    9.612728   18.603334
H        7.242751    9.096502   17.943486
H        5.839027    8.013669   17.901935
C        8.001968   11.576726   14.043237
H        8.144699   11.559491   12.959793
H        8.879388   11.145123   14.526460
H        7.941464   12.633073   14.327508
N        5.685227   12.000932   12.742353
C        5.440607   13.266735   13.069674
C        5.464256   14.318564   12.131318
H        5.181919   15.290389   12.518089
C        5.855717   14.289901   10.785665
N        6.185906   13.175937   10.115978
C        5.099820   13.614842   14.496400
H        4.165884   13.118269   14.784991
H        4.966635   14.690291   14.617901
H        5.864132   13.272277   15.198378
C        5.931878   15.634666   10.092967
H        6.941692   16.049169   10.168708
H        5.246929   16.345032   10.559122
H        5.696951   15.555648    9.028832
C        3.510833    9.499936   17.188067
C        2.944037   10.619738   17.846254
C        1.964243   10.390357   18.815395
H        1.507648   11.232691   19.323239
C        1.538586    9.102915   19.124930
H        0.768907    8.950130   19.876721
C        2.085229    8.016143   18.454502
H        1.728986    7.015827   18.682372
C        3.072758    8.190746   17.480717
C        3.355456   12.039425   17.478774
H        3.388733   12.078671   16.383124
C        2.350559   13.108222   17.912478
H        1.335427   12.866834   17.590188
H        2.622560   14.066138   17.458221
H        2.355150   13.249847   19.000208
C        4.753621   12.403600   17.999157
H        4.798939   12.290938   19.088509
H        4.981293   13.448615   17.760348
H        5.536154   11.787224   17.553015
C        3.589594    6.991148   16.704360
H        4.551879    7.269419   16.263225
C        3.824124    5.762312   17.589434
H        4.456553    6.003521   18.449979
H        4.312480    4.965219   17.019567
H        2.884133    5.349763   17.970422
C        2.640203    6.658418   15.545209
H        1.640622    6.415503   15.921416
H        3.006399    5.803087   14.966526
H        2.533891    7.504520   14.861449
C        6.782506   13.324286    8.830768
C        8.126025   13.760706    8.723016
C        8.703118   13.825676    7.452333
H        9.738429   14.140680    7.355390
C        7.979419   13.502324    6.308320
H        8.446174   13.570109    5.329504
C        6.659790   13.083148    6.426449
H        6.100870   12.815657    5.533671
C        6.045183   12.971882    7.678366
C        8.949531   14.150312    9.944233
H        8.266441   14.276944   10.788479
C        9.691106   15.479261    9.743768
H       10.507846   15.380426    9.020457
H       10.134146   15.810139   10.688930
H        9.025073   16.269184    9.382095
C        9.934763   13.046242   10.340630
H        9.417897   12.115192   10.583386
H       10.518719   13.351354   11.216293
H       10.631508   12.826004    9.526218
C        4.635903   12.409747    7.770249
H        4.297665   12.514245    8.809990
C        4.640731   10.913625    7.421863
H        4.943385   10.757405    6.380519
H        3.642729   10.492246    7.560703
H        5.341307   10.356422    8.053137
C        3.631671   13.160840    6.890774
H        3.595143   14.223819    7.147538
H        2.632305   12.732567    7.020768
H        3.888653   13.081258    5.828919
N        4.400452    6.240557   10.482536
C        3.328249    5.455052   10.610207
C        2.013121    5.923337   10.477112
H        1.224360    5.211577   10.690000
C        1.589993    7.204840   10.073581
N        2.443457    8.170800    9.733030
C        3.525957    3.984316   10.892757
H        4.057564    3.513204   10.058282
H        2.574776    3.468650   11.033455
H        4.146771    3.831215   11.781482
C        0.108179    7.479214   10.040729
H       -0.100571    8.407867   10.576329
H       -0.447332    6.664077   10.506530
H       -0.265754    7.615423    9.021399
N        1.876729    9.402333    9.344649
C        1.481560    9.512974    8.079812
C        0.789662   10.642985    7.607950
H        0.500492   10.618725    6.563923
C        0.294591   11.718424    8.370783
N        0.669905   11.972430    9.627480
C        1.771583    8.397706    7.104254
H        2.812214    8.071246    7.203230
H        1.592057    8.724452    6.078679
H        1.154316    7.514990    7.297402
C       -0.758080   12.581137    7.705349
H       -1.667268   12.601319    8.314187
H       -1.010657   12.201129    6.714266
H       -0.428407   13.619723    7.606752
C        5.704208    5.680538   10.577938
C        6.370850    5.280416    9.401047
C        7.724807    4.941458    9.483072
H        8.260836    4.656875    8.581365
C        8.399705    4.972946   10.699417
H        9.454769    4.718012   10.744861
C        7.713503    5.312805   11.863288
H        8.240733    5.300975   12.812867
C        6.361984    5.666553   11.827261
C        5.646929    5.252759    8.064247
H        4.577831    5.371973    8.268463
C        6.069860    6.423159    7.164484
H        7.150010    6.408164    6.980999
H        5.826918    7.389950    7.618526
H        5.559088    6.371998    6.196517
C        5.835087    3.914774    7.339042
H        6.873904    3.765304    7.025214
H        5.212153    3.877550    6.438994
H        5.557594    3.073499    7.982130
C        5.597260    6.031976   13.089392
H        4.539878    5.824149   12.896279
C        6.017447    5.194101   14.299240
H        5.964372    4.122534   14.082281
H        5.362662    5.404890   15.147714
H        7.039024    5.424927   14.619896
C        5.697607    7.525576   13.419630
H        6.679364    7.783828   13.821013
H        4.958799    7.803793   14.177727
H        5.536510    8.157597   12.539338
C       -0.076586   12.952730   10.351569
C       -1.054714   12.512034   11.272914
C       -1.746761   13.473029   12.015055
H       -2.479838   13.158434   12.749603
C       -1.488418   14.830481   11.857034
H       -2.033908   15.559085   12.450226
C       -0.508547   15.249399   10.963729
H       -0.293928   16.309310   10.865241
C        0.218480   14.324192   10.210087
C       -1.314500   11.027108   11.476063
H       -0.337184   10.526817   11.445122
C       -2.165300   10.433475   10.343447
H       -3.113615   10.975562   10.254483
H       -2.396558    9.383004   10.551958
H       -1.649517   10.473007    9.381613
C       -1.933527   10.692486   12.832912
H       -1.383015   11.157534   13.654228
H       -1.917130    9.608314   12.984402
H       -2.980225   11.013176   12.891884
C        1.365287   14.762525    9.321524
H        1.456200   14.036869    8.509687
C        2.676542   14.699978   10.105535
H        2.679269   15.412523   10.936665
H        3.522976   14.922908    9.453523
H        2.842111   13.710150   10.538539
C        1.178182   16.139044    8.682065
H        0.217639   16.212470    8.161515
H        1.976007   16.325722    7.955266
H        1.222647   16.944938    9.422890
C        6.569884    8.604520    9.864362
H        7.251536    7.792415    9.551207
N        7.202476    9.702275   10.163328
C        8.635276    9.701486   10.035790
C        9.420964    9.372379   11.150889
C       10.812204    9.442199   11.026660
H       11.430436    9.203011   11.888582
C       11.404590    9.785492    9.815446
H       12.486577    9.839596    9.733880
C       10.606780   10.036210    8.701790
H       11.066017   10.275132    7.745836
C        9.213485    9.995585    8.789511
C        8.780466    8.850785   12.402499
H        7.819152    9.325402   12.600933
H        9.423338    8.981977   13.276201
H        8.571189    7.781147   12.287453
C        8.349212   10.227744    7.586391
H        7.784556    9.325089    7.324526
H        8.945169   10.523940    6.721077
H        7.618630   11.016546    7.773211
N        2.107153   11.534589   14.031585
C        1.044973   12.055649   14.784873
C        0.260294   11.202244   15.610244
C       -0.366566   13.915124   15.508627
C       -0.796081   11.725326   16.358892
C       -1.133693   13.074609   16.306189
H       -0.595197   14.978631   15.470166
H       -1.379240   11.045215   16.976305
H       -1.967107   13.463181   16.885004
C        0.465517    9.714084   15.633138
H        1.509861    9.433189   15.752409
H       -0.072635    9.262140   16.470025
H        0.108722    9.258400   14.705985
C        0.721579   13.444328   14.768140
C        1.532341   14.465314   14.009505
H        1.443140   15.446084   14.488940
H        2.587801   14.199475   13.972274
H        1.192134   14.573957   12.974668
C        2.277918    9.390211   12.915865
O        1.306033    8.804302   12.652347
C        2.176394   11.929163   12.646868
H        3.026451   12.603863   12.441018
H        1.259259   12.452139   12.348274
220
INT-3.log
Mg        3.871359   10.276252   14.585913
Mg        5.593384   11.522621   10.834859
Mg        4.000680    8.036427   10.416904
Mg        2.182487   10.685636   10.039888
H        3.882824   11.294483   10.161577
N        4.811561    9.752676   16.324248
C        6.145538    9.692731   16.448903
C        7.050568   10.208359   15.510288
H        8.100073   10.059183   15.736106
C        6.792514   11.040129   14.391383
N        5.578547   11.217693   13.887164
C        6.728221    9.061315   17.694174
H        6.406109    9.598106   18.591319
H        7.819091    9.046663   17.668760
H        6.362294    8.034133   17.802163
C        7.962780   11.777032   13.785596
H        7.988570   11.661489   12.698630
H        8.908641   11.425916   14.199805
H        7.875280   12.851940   13.977399
N        5.487076   12.133705   12.805470
C        5.206698   13.394219   13.130662
C        5.205584   14.457011   12.200208
H        4.862064   15.406950   12.591843
C        5.700884   14.490386   10.886523
N        6.100078   13.413619   10.202865
C        4.884278   13.737241   14.563717
H        4.030473   13.149718   14.917043
H        4.634683   14.793672   14.667202
H        5.725397   13.509508   15.225424
C        5.828994   15.855191   10.249189
H        6.862325   16.209250   10.323784
H        5.184955   16.583340   10.745267
H        5.581919   15.822265    9.184599
C        4.020525    9.646756   17.508470
C        3.777103   10.823466   18.254270
C        2.980484   10.740743   19.399717
H        2.793448   11.638818   19.982539
C        2.417275    9.534035   19.798776
H        1.796905    9.487746   20.689710
C        2.636988    8.388557   19.040176
H        2.174316    7.453751   19.342649
C        3.432180    8.423026   17.891251
C        4.362225   12.159905   17.830134
H        4.791477   12.017803   16.834250
C        3.295308   13.255522   17.725607
H        2.483616   12.962461   17.054369
H        3.741915   14.178704   17.340380
H        2.855689   13.488676   18.701560
C        5.503721   12.591856   18.759988
H        5.145440   12.717136   19.788370
H        5.925744   13.548421   18.431453
H        6.311916   11.854658   18.771866
C        3.594590    7.189776   17.024672
H        4.520571    7.318054   16.454457
C        3.721482    5.891257   17.825392
H        4.509747    5.966966   18.581383
H        3.964911    5.054606   17.162986
H        2.788014    5.632915   18.336804
C        2.431909    7.112120   16.022395
H        1.484281    6.968868   16.553419
H        2.561105    6.279758   15.321751
H        2.336380    8.036659   15.442193
C        6.817654   13.595024    8.985594
C        8.205591   13.863962    9.034624
C        8.921340   13.903131    7.835383
H        9.992564   14.085635    7.863144
C        8.290026   13.717089    6.609347
H        8.864361   13.753750    5.687577
C        6.919506   13.489042    6.571418
H        6.427744   13.343275    5.613112
C        6.163195   13.415893    7.745846
C        8.927672   14.109433   10.351195
H        8.173741   14.162024   11.142513
C        9.691924   15.440827   10.341791
H       10.535538   15.413256    9.643279
H       10.097301   15.653106   11.336922
H        9.050771   16.278235   10.049064
C        9.871223   12.954684   10.701780
H        9.335746   12.005466   10.760616
H       10.358080   13.134907   11.666798
H       10.652878   12.837469    9.944176
C        4.674094   13.122896    7.662585
H        4.263761   13.216072    8.672362
C        4.399321   11.686589    7.198030
H        4.823583   11.501631    6.204311
H        3.319897   11.499944    7.148313
H        4.827620   10.954750    7.889593
C        3.951928   14.129549    6.759509
H        4.111869   15.157472    7.100733
H        2.874991   13.934939    6.752808
H        4.301179   14.065867    5.723375
N        4.176792    5.994588   10.376895
C        3.151618    5.168732   10.156345
C        1.891419    5.615443    9.726880
H        1.097396    4.877332    9.722141
C        1.526696    6.903676    9.266037
N        2.410410    7.890860    9.115394
C        3.342517    3.690327   10.394962
H        4.076502    3.283237    9.690513
H        2.409629    3.136249   10.278626
H        3.743014    3.513843   11.398864
C        0.063976    7.147738    8.983629
H       -0.231230    8.121155    9.386278
H       -0.549744    6.367414    9.436396
H       -0.156706    7.170456    7.912548
N        1.922744    9.149844    8.725030
C        1.534497    9.363614    7.475185
C        0.811333   10.527469    7.119154
H        0.547397   10.602543    6.069861
C        0.249324   11.501968    7.964239
N        0.571191   11.657166    9.258433
C        1.839607    8.364340    6.386922
H        2.661101    7.709125    6.684404
H        2.108646    8.895717    5.469968
H        0.972818    7.736952    6.154360
C       -0.792269   12.410230    7.349706
H       -1.674212   12.472180    7.994127
H       -1.099268   12.052735    6.365809
H       -0.410840   13.430159    7.243308
C        5.481619    5.493457   10.629443
C        6.313136    5.160370    9.534218
C        7.655217    4.864179    9.782984
H        8.314426    4.625760    8.953589
C        8.172417    4.886497   11.076746
H        9.221912    4.663629   11.247552
C        7.339416    5.194759   12.145957
H        7.742956    5.207623   13.155517
C        5.989889    5.502206   11.943376
C        5.776566    5.213066    8.111642
H        4.695986    5.043126    8.153537
C        5.983137    6.610786    7.508279
H        7.044523    6.882492    7.512016
H        5.436430    7.371656    8.074044
H        5.621214    6.646077    6.474581
C        6.374277    4.136881    7.200299
H        7.432840    4.321190    6.986945
H        5.849843    4.124906    6.239210
H        6.289789    3.141804    7.648938
C        5.106604    5.873105   13.120162
H        4.085941    5.989303   12.735712
C        5.082950    4.768842   14.182091
H        4.782033    3.808647   13.751322
H        4.379320    5.021738   14.979770
H        6.067600    4.635357   14.643270
C        5.526302    7.214826   13.730755
H        6.521847    7.160484   14.182189
H        4.825312    7.520585   14.510879
H        5.553100    8.013571   12.982164
C       -0.158680   12.581510   10.066063
C       -1.094900   12.072194   10.999082
C       -1.759416   12.973166   11.835274
H       -2.468027   12.604916   12.568765
C       -1.516435   14.341293   11.761848
H       -2.038099   15.020936   12.429158
C       -0.578449   14.825990   10.860151
H       -0.359853   15.889911   10.834983
C        0.124276   13.962410   10.013533
C       -1.377986   10.579510   11.082162
H       -0.420602   10.055964   10.950995
C       -2.292796   10.120050    9.936790
H       -3.237477   10.674680    9.957572
H       -2.524309    9.053532   10.034957
H       -1.824563   10.271799    8.961372
C       -1.955865   10.142284   12.430656
H       -1.379545   10.541749   13.270769
H       -1.950688    9.049631   12.499799
H       -2.995532   10.468437   12.547564
C        1.248900   14.507299    9.154372
H        1.527222   13.732706    8.433918
C        2.481113   14.770739   10.026801
H        2.252436   15.483830   10.825394
H        3.294719   15.184666    9.426249
H        2.847809   13.855571   10.501712
C        0.860511   15.765552    8.371192
H       -0.060281   15.619666    7.797273
H        1.659845   16.037064    7.674264
H        0.703591   16.622099    9.035508
C        6.072421    8.667898   10.332595
H        6.744707    7.800841   10.170805
N        6.732603    9.788687   10.371990
C        8.160170    9.718965   10.188165
C        8.990624    9.299391   11.240896
C       10.374700    9.304075   11.031611
H       11.027949    9.000006   11.845923
C       10.916039    9.668743    9.803772
H       11.993110    9.670420    9.661523
C       10.070876   10.011060    8.751465
H       10.484127   10.265559    7.778878
C        8.685799   10.036890    8.923496
C        8.423222    8.771555   12.525511
H        7.484710    9.252283   12.799325
H        9.124115    8.895424   13.354820
H        8.205871    7.702447   12.422592
C        7.765554   10.341522    7.781655
H        7.117591    9.486211    7.558890
H        8.321658   10.604205    6.879886
H        7.113646   11.183230    8.017884
N        1.978828   10.911607   14.483630
C        1.107179   11.872630   15.017034
C        0.330327   11.557767   16.157408
C        0.178078   14.120182   15.046752
C       -0.484775   12.536081   16.731040
C       -0.561142   13.817254   16.186193
H        0.116054   15.112595   14.604189
H       -1.070800   12.286170   17.613494
H       -1.196888   14.570743   16.644478
C        0.401038   10.172125   16.731332
H        1.404229    9.950166   17.101117
H       -0.303112   10.045529   17.559139
H        0.181726    9.419769   15.965945
C        1.007227   13.165476   14.449886
C        1.771697   13.508231   13.205509
H        2.130486   14.541441   13.214299
H        2.633182   12.846480   13.081601
H        1.135988   13.398781   12.321918
C        2.765289    9.568122   12.757217
O        2.764158    9.297365   11.508496
C        1.549219   10.309109   13.246076
H        1.193682   11.036485   12.470343
H        0.712091    9.579759   13.337109
220
INT-4.log
Mg       12.741416    7.177414    8.638469
Mg       12.451390    9.581580    6.011364
N       13.946863    5.542087    8.026216
C       15.229802    5.557653    7.645483
C       15.986586    6.722132    7.416972
H       17.017746    6.577802    7.116926
C       15.522714    8.048935    7.429799
N       14.300396    8.335184    7.843317
C       15.958939    4.248463    7.417612
H       15.353661    3.551761    6.832344
H       16.165344    3.757308    8.373837
H       16.908641    4.409183    6.904454
C       16.420682    9.151186    6.932720
H       15.995665    9.602425    6.031466
H       17.418217    8.778069    6.695070
H       16.506184    9.952590    7.672875
N       13.782692    9.621701    7.606757
C       13.706396   10.448868    8.621098
C       12.831079   11.591348    8.594458
H       13.004113   12.282726    9.411721
C       12.430753   12.254626    7.381237
N       12.388068   11.645845    6.212051
C       14.554898   10.254098    9.847758
H       14.819482    9.205012    9.981495
H       14.046417   10.605378   10.743680
H       15.473381   10.841541    9.730090
C       12.091341   13.721711    7.479782
H       12.164205   14.215411    6.510285
H       12.732524   14.241168    8.193414
H       11.055017   13.804221    7.822242
C       13.295477    4.273883    8.067712
C       13.436971    3.433708    9.191593
C       12.783469    2.198734    9.191199
H       12.886615    1.539750   10.049347
C       11.974561    1.817554    8.127968
H       11.451492    0.865498    8.151364
C       11.806451    2.674094    7.043992
H       11.138588    2.378321    6.242465
C       14.227178    3.880974   10.410056
H       14.831648    4.744989   10.115354
C       13.264155    4.353214   11.507269
H       12.565264    5.096916   11.114653
H       13.808390    4.794624   12.350108
H       12.668810    3.515035   11.884521
C       15.176004    2.805249   10.949503
H       14.626259    1.953474   11.364762
H       15.796708    3.214075   11.754084
H       15.839326    2.420379   10.168343
C       12.356449   12.405284    5.001705
C       13.597655   12.680490    4.381930
C       13.595304   13.384339    3.175751
H       14.537902   13.616094    2.689162
C       12.403074   13.790516    2.582999
H       12.419656   14.333315    1.642014
C       11.192047   13.488322    3.193508
H       10.263203   13.790339    2.717103
C       11.144393   12.793379    4.406528
C       14.902865   12.254268    5.034500
H       14.676937   11.402223    5.687036
C       15.449474   13.362633    5.945776
H       15.664458   14.267152    5.365681
H       16.376491   13.039498    6.432508
H       14.732037   13.627057    6.727302
C       15.966904   11.808645    4.027354
H       15.573859   11.062634    3.329684
H       16.821942   11.371030    4.553249
H       16.349786   12.649132    3.438710
C        9.806513   12.425775    5.018112
H        9.995016   11.988783    6.005875
C        9.143558   11.353398    4.145160
H        8.199479   11.006930    4.577760
H        9.822959   10.501221    4.041204
H        8.930768   11.741063    3.142805
C        8.903465   13.646940    5.218350
H        8.666185   14.134741    4.267182
H        9.378908   14.389265    5.867516
H        7.951383   13.354951    5.674790
C       12.438410    8.030659   10.677689
H       12.735924    7.231229   11.394763
N       11.778352    8.974242   11.302387
C       11.494981    8.786494   12.700483
C       10.598939    7.768544   13.090236
C       10.404775    7.545537   14.456608
H        9.720485    6.759907   14.767126
C       11.053092    8.320507   15.415070
H       10.884568    8.135064   16.472106
C       11.893213    9.352874   15.010572
H       12.384134    9.979460   15.750868
C       12.126043    9.601681   13.654260
C        9.838140    6.959147   12.075288
H        9.310294    7.616190   11.377461
H        9.101165    6.316393   12.562951
H       10.484580    6.322726   11.463636
C       13.077153   10.686579   13.240253
H       12.675822   11.276252   12.411759
H       14.038558   10.269285   12.919652
H       13.259365   11.384966   14.059644
Mg        9.515247    6.962382    8.469765
Mg       11.075851   10.491836   10.070937
N        7.799631    5.859777    8.638960
C        6.739028    6.247336    9.344102
C        6.600452    7.525005    9.908549
H        5.682640    7.679774   10.466336
C        7.431864    8.664005    9.846440
N        8.632531    8.695276    9.260167
C        5.598826    5.282317    9.590727
H        5.801288    4.691906   10.490628
H        5.480959    4.579519    8.763321
H        4.658154    5.814957    9.744760
C        6.847231    9.865891   10.558442
H        5.845466   10.083898   10.176631
H        7.450940   10.764297   10.477081
H        6.740092    9.619432   11.619128
N        9.292923    9.946833    9.227617
C        8.732175   10.908452    8.490849
C        8.997991   12.284832    8.699216
H        8.516523   12.951503    7.992503
C        9.533891   12.919010    9.846930
N       10.310909   12.301222   10.737461
C        7.699488   10.551018    7.450732
H        7.948283    9.597129    6.976505
H        7.639939   11.336134    6.696938
H        6.703332   10.442966    7.891260
C        9.185567   14.381774   10.018135
H        9.239748   14.681466   11.066746
H        8.187185   14.600812    9.634550
H        9.899559   15.001458    9.463523
C        7.850137    4.552993    8.076633
C        7.617306    4.401461    6.688615
C        7.760445    3.128520    6.129317
H        7.593267    2.985379    5.066857
C        8.134152    2.035905    6.907822
H        8.253138    1.057803    6.449359
C        8.363177    2.202052    8.268069
H        8.670863    1.350439    8.868694
C        8.220810    3.452060    8.876682
C        7.212105    5.602376    5.843854
H        7.849301    6.441892    6.157975
C        7.416243    5.399665    4.341524
H        8.434522    5.084785    4.097577
H        7.214254    6.337648    3.815535
H        6.724269    4.652021    3.937249
C        5.754003    6.017172    6.098739
H        5.076780    5.179654    5.896448
H        5.474341    6.844876    5.436949
H        5.595286    6.348667    7.125568
C        8.496139    3.610723   10.362025
H        8.182036    4.616929   10.655250
C        7.708614    2.605498   11.211626
H        6.637924    2.630946   10.985223
H        8.056942    1.580478   11.043482
H        7.840068    2.823185   12.277232
C        9.995371    3.508706   10.650416
H       10.564601    4.220094   10.045250
H       10.198341    3.712546   11.707564
H       10.372794    2.509653   10.415271
C       10.618408   12.871603   12.013977
C        9.907722   12.389404   13.140396
C       10.292094   12.806689   14.415554
H        9.760382   12.426357   15.281663
C       11.342548   13.700506   14.597953
H       11.629436   14.012608   15.598422
C       12.012455   14.196806   13.488529
H       12.825400   14.905353   13.625331
C       11.672303   13.795137   12.192209
C        8.691354   11.505153   12.954945
H        8.875735   10.888511   12.068417
C        7.467710   12.394963   12.679550
H        7.330738   13.105843   13.502216
H        6.554900   11.796740   12.595997
H        7.581722   12.967585   11.755219
C        8.410862   10.567345   14.127195
H        9.303538   10.011573   14.416732
H        7.637266    9.844126   13.848772
H        8.039780   11.109913   15.004453
C       12.460726   14.354767   11.027327
H       12.036207   13.914078   10.123474
C       13.943279   13.962690   11.104479
H       14.473168   14.258461   10.191663
H       14.072367   12.885297   11.239462
H       14.435619   14.456732   11.948696
C       12.326231   15.879043   10.914316
H       12.799864   16.380318   11.765256
H       11.279315   16.191694   10.888193
H       12.815996   16.241635   10.003470
O       11.481782    8.200839    7.177102
C       10.407853    7.727814    6.649139
H        9.312593    8.599204    5.135925
C       10.261219    8.018796    5.183873
H        9.981947    7.050814    4.746444
N       11.407359    8.637717    4.567955
C       11.855322    8.141771    3.353766
C       13.263229    8.012532    3.162492
C       13.784780    7.488509    1.981689
H       14.864049    7.387621    1.883323
C       12.949174    7.063755    0.952071
H       13.359810    6.641864    0.039429
C       11.575418    7.214379    1.112514
H       10.908476    6.926809    0.301234
C       11.011328    7.761050    2.268960
C       14.197045    8.384245    4.276750
H       15.236296    8.152036    4.031347
H       13.970612    7.827279    5.199211
H       14.199029    9.469981    4.481376
C        9.521995    8.001145    2.286419
H        9.279226    8.944221    2.781038
H        8.964093    7.212893    2.801554
H        9.134409    8.052089    1.264517
C       12.465749    3.905147    6.983147
C       12.321762    4.818667    5.772655
H       12.301231    5.852739    6.141794
C       11.030276    4.584500    4.991019
H       10.149770    4.672694    5.634578
H       10.958600    5.314556    4.178415
H       11.008333    3.592741    4.526046
C       13.522425    4.719172    4.818907
H       14.447527    5.051621    5.293734
H       13.658774    3.685605    4.480157
H       13.356266    5.351894    3.940362
H       11.096500    6.259942    9.081962
220
INT-5.log
Mg       12.467939    6.915964    8.550323
Mg       11.682831    9.286370    6.129027
N       13.920395    5.391164    8.408985
C       15.188152    5.545705    7.997458
C       15.728517    6.723315    7.450113
H       16.751936    6.660406    7.100135
C       15.086658    7.958833    7.238777
N       13.862810    8.164605    7.687127
C       16.155724    4.385058    8.125928
H       15.783500    3.484362    7.633114
H       16.281686    4.121305    9.180654
H       17.133617    4.634644    7.711274
C       15.786545    9.015307    6.426376
H       15.319186    9.051204    5.435459
H       16.845273    8.785010    6.296885
H       15.686926   10.012557    6.860920
N       13.230223    9.402195    7.489249
C       13.367529   10.306897    8.425768
C       12.527834   11.480624    8.465086
H       12.876047   12.229712    9.169800
C       11.914913   12.063028    7.302786
N       11.619563   11.369565    6.217416
C       14.404913   10.152262    9.501588
H       14.476537    9.109857    9.817053
H       14.173186   10.776762   10.362118
H       15.383172   10.456707    9.112973
C       11.641008   13.547571    7.348957
H       11.634567   13.983836    6.349323
H       12.369019   14.077859    7.964291
H       10.646311   13.693610    7.784789
C       13.541077    4.063448    8.780253
C       13.588119    3.659942   10.131388
C       13.299841    2.329449   10.450527
H       13.347472    2.009668   11.488693
C       12.961354    1.409727    9.465127
H       12.756204    0.375224    9.727334
C       12.855044    1.833450    8.144751
H       12.552582    1.123732    7.378959
C       13.904705    4.642813   11.244100
H       14.048372    5.623611   10.776617
C       12.717558    4.738230   12.212230
H       11.789688    4.907447   11.659124
H       12.848735    5.557369   12.927906
H       12.598208    3.810817   12.783702
C       15.193877    4.298102   11.998625
H       15.122225    3.313640   12.474579
H       15.386219    5.035910   12.785624
H       16.060716    4.283326   11.331428
C       11.443720   12.058683    4.974003
C       12.589816   12.211243    4.157199
C       12.436114   12.830694    2.915095
H       13.300844   12.956598    2.271645
C       11.192504   13.278421    2.480876
H       11.093674   13.752813    1.508456
C       10.075432   13.101686    3.287348
H        9.103003   13.428542    2.930859
C       10.177459   12.487572    4.540087
C       13.958701   11.743853    4.627134
H       13.800724   10.932020    5.345258
C       14.685119   12.865401    5.384534
H       14.850890   13.728277    4.729404
H       15.660851   12.516517    5.741140
H       14.112731   13.206400    6.251435
C       14.835572   11.195048    3.500095
H       14.327166   10.401308    2.947581
H       15.760407   10.784339    3.917758
H       15.129740   11.976763    2.791040
C        8.929563   12.206719    5.353517
H        9.239227   11.967544    6.376859
C        8.229315   10.971710    4.765265
H        7.271668   10.774913    5.253897
H        8.857110   10.081555    4.877522
H        8.042525   11.106094    3.694614
C        7.991992   13.414989    5.428837
H        7.574408   13.673362    4.450375
H        8.516586   14.294518    5.815417
H        7.144694   13.207524    6.090303
C       12.183647    8.005013   10.526843
H       12.467888    7.166300   11.201821
N       11.727856    9.006230   11.241297
C       11.629105    8.822298   12.664031
C       10.736435    7.857045   13.173996
C       10.735533    7.614574   14.550763
H       10.056198    6.866366   14.951431
C       11.569905    8.326494   15.408116
H       11.554034    8.127183   16.475846
C       12.396723    9.321266   14.894083
H       13.028061    9.903483   15.560520
C       12.436459    9.588034   13.522029
C        9.780780    7.122981   12.274073
H        9.346173    7.802124   11.537875
H        8.970131    6.671186   12.851203
H       10.266259    6.329974   11.696609
C       13.368586   10.635731   12.984625
H       12.874105   11.279478   12.251086
H       14.236399   10.179188   12.496659
H       13.724381   11.290841   13.782708
Mg        9.588318    7.200037    8.581058
Mg       11.001553   10.602665   10.137567
N        7.834867    6.197359    8.246738
C        6.761788    6.405683    8.999661
C        6.657868    7.464361    9.930271
H        5.780439    7.434933   10.565972
C        7.472348    8.596313   10.087440
N        8.601152    8.796306    9.387333
C        5.567357    5.485154    8.895134
H        5.416021    5.152995    7.865286
H        4.659366    5.975013    9.251402
H        5.729983    4.588426    9.501265
C        7.050039    9.574815   11.159708
H        6.036943    9.363912   11.504602
H        7.105435   10.621226   10.859054
H        7.730381    9.458489   12.010089
N        9.155239   10.093799    9.432263
C        8.422834   11.062547    8.881062
C        8.667302   12.438241    9.107454
H        8.046257   13.111810    8.526752
C        9.415194   13.050156   10.137159
N       10.325203   12.412844   10.877424
C        7.228221   10.703279    8.032290
H        7.439067    9.817119    7.427576
H        6.956138   11.540427    7.390669
H        6.352526   10.463336    8.643875
C        9.141662   14.520222   10.367080
H        9.342916   14.806690   11.401367
H        8.110788   14.779807   10.118918
H        9.801419   15.116750    9.726314
C        7.847285    5.134758    7.297914
C        7.718084    5.463882    5.927824
C        7.766378    4.427897    4.992589
H        7.668170    4.652156    3.935775
C        7.955278    3.106292    5.389589
H        7.994815    2.315858    4.645123
C        8.123626    2.806139    6.735052
H        8.312156    1.778976    7.035369
C        8.084303    3.807083    7.711972
C        7.536329    6.913844    5.499989
H        8.209352    7.517150    6.126005
C        7.927097    7.172985    4.045032
H        8.947185    6.834901    3.844459
H        7.877258    8.245100    3.835261
H        7.244024    6.678697    3.344968
C        6.106172    7.411370    5.757353
H        5.383549    6.805957    5.198682
H        6.001422    8.451672    5.428517
H        5.844239    7.369295    6.816501
C        8.351834    3.446812    9.164738
H        8.159026    4.335702    9.774568
C        7.439070    2.318163    9.663764
H        6.381826    2.526625    9.471678
H        7.679592    1.367648    9.175071
H        7.570382    2.172044   10.741262
C        9.824807    3.067422    9.362390
H       10.490855    3.883127    9.069426
H       10.029518    2.831428   10.412447
H       10.089202    2.187513    8.768109
C       10.821692   12.968817   12.097416
C       10.254860   12.499272   13.307973
C       10.807778   12.917379   14.519164
H       10.388901   12.551631   15.450948
C       11.891050   13.790858   14.555175
H       12.310131   14.103344   15.507757
C       12.427209   14.263154   13.365092
H       13.267960   14.951785   13.391226
C       11.911571   13.864757   12.126818
C        9.040054   11.592408   13.275869
H        9.157914   10.945833   12.398892
C        7.759705   12.417735   13.074037
H        7.650963   13.150067   13.882038
H        6.877814   11.768304   13.085308
H        7.765849   12.957080   12.124264
C        8.896730   10.699404   14.506582
H        9.825041   10.172444   14.730776
H        8.115494    9.951231   14.335993
H        8.599856   11.274238   15.391628
C       12.548729   14.395900   10.859343
H       11.996125   13.958976   10.023884
C       14.017760   13.966369   10.742541
H       14.428019   14.237401    9.763083
H       14.135598   12.887635   10.876091
H       14.631599   14.454957   11.506579
C       12.439482   15.922729   10.751817
H       13.036403   16.414810   11.527291
H       11.407282   16.263509   10.865088
H       12.811247   16.267381    9.780347
O       10.890819    7.701691    7.148473
C       10.964494    6.617645    6.243177
H       10.574687    5.664610    6.584849
C       11.428174    6.819813    4.987992
H       11.487719    5.963077    4.316586
N       11.788050    8.066129    4.529314
C       12.515239    8.150993    3.328704
C       13.758108    7.491800    3.159971
C       14.470864    7.667852    1.969080
H       15.432144    7.169799    1.856393
C       13.984030    8.473398    0.944168
H       14.555947    8.606226    0.029689
C       12.753227    9.106940    1.105482
H       12.353066    9.727830    0.306655
C       12.009296    8.951965    2.276786
C       14.329562    6.620256    4.245148
H       14.027367    5.574598    4.123608
H       13.982282    6.924519    5.233317
H       15.423365    6.643570    4.242358
C       10.667014    9.605141    2.421666
H       10.682867   10.377086    3.193715
H        9.910658    8.875066    2.723915
H       10.352588   10.081550    1.488802
C       13.115325    3.157511    7.781553
C       12.920078    3.591144    6.337634
H       12.969347    4.684739    6.313613
C       11.534366    3.181967    5.825009
H       10.742808    3.489859    6.511598
H       11.332828    3.638709    4.850466
H       11.448043    2.096891    5.697437
C       14.014127    3.044375    5.411123
H       14.991983    3.476530    5.639698
H       14.092543    1.954361    5.498192
H       13.784773    3.277555    4.365273
H       10.878203    6.046046    9.217296
220
INT-6.log
Mg       12.302864    7.107003    8.224213
Mg       11.498041    9.461317    5.771915
N       13.917416    5.840329    8.521320
C       15.178826    6.141000    8.194842
C       15.608709    7.388067    7.702354
H       16.658172    7.447791    7.438666
C       14.846179    8.529509    7.388193
N       13.551581    8.616696    7.666859
C       16.250866    5.073223    8.277222
H       16.210337    4.446173    7.381091
H       16.109030    4.409879    9.132070
H       17.246137    5.518417    8.332162
C       15.516156    9.645771    6.627679
H       15.088753    9.683899    5.618588
H       16.590982    9.479078    6.543503
H       15.340860   10.626474    7.076935
N       12.864980    9.776587    7.251975
C       12.808431   10.780140    8.111030
C       12.086821   11.970461    7.853553
H       12.085604   12.705130    8.649166
C       11.463903   12.342199    6.652175
N       11.281638   11.499067    5.627130
C       13.528127   10.652972    9.424482
H       13.360370    9.659536    9.855984
H       13.214154   11.433755   10.116976
H       14.611888   10.742524    9.300926
C       10.990790   13.771015    6.521024
H       11.423988   14.246013    5.635467
H       11.245435   14.359282    7.403566
H        9.903649   13.797257    6.390747
C       13.648511    4.515556    8.984251
C       13.652091    4.258876   10.376041
C       13.446606    2.945264   10.808077
H       13.460934    2.724462   11.870348
C       13.217565    1.911227    9.905734
H       13.070527    0.896105   10.264947
C       13.146166    2.191491    8.547502
H       12.927698    1.390814    7.845269
C       13.873229    5.374844   11.387923
H       13.487303    6.300237   10.941911
C       13.109369    5.137231   12.692435
H       12.048109    4.947533   12.507190
H       13.172007    6.020428   13.330165
H       13.520116    4.292907   13.257559
C       15.360269    5.616296   11.683664
H       15.838988    4.699618   12.047285
H       15.467367    6.385417   12.456727
H       15.900535    5.958655   10.798317
C       11.057459   12.013981    4.317611
C       12.188205   12.194380    3.484466
C       11.978447   12.600870    2.164545
H       12.831200   12.743404    1.507581
C       10.693482   12.807444    1.669892
H       10.551533   13.115579    0.637567
C        9.591252   12.603389    2.493647
H        8.591182   12.745233    2.093450
C        9.751904   12.204335    3.823714
C       13.590375   11.946636    4.019844
H       13.491774   11.247886    4.858693
C       14.199602   13.234610    4.592253
H       14.275060   14.005021    3.816103
H       15.206461   13.041218    4.979195
H       13.598386   13.634044    5.412929
C       14.533670   11.310781    2.996272
H       14.103228   10.406907    2.559160
H       15.476631   11.038213    3.482350
H       14.782168   12.001390    2.182388
C        8.554830   11.900581    4.702901
H        8.913591   11.903108    5.735610
C        8.023939   10.489765    4.419441
H        7.176358   10.248404    5.070093
H        8.793654    9.729357    4.584222
H        7.692821   10.398872    3.379075
C        7.438433   12.940499    4.586896
H        6.980897   12.938287    3.591911
H        7.814531   13.950568    4.779702
H        6.641729   12.725520    5.306706
C       10.940905    7.212894   10.021788
H       11.604098    6.364901   10.286954
N       11.196583    8.318944   10.970331
C       11.168491    7.990786   12.340392
C       10.099330    7.281092   12.958119
C       10.172110    6.949035   14.314290
H        9.345571    6.397485   14.759516
C       11.228994    7.369060   15.115329
H       11.259331    7.116163   16.171384
C       12.228602    8.150965   14.542263
H       13.053650    8.509959   15.153858
C       12.221983    8.453299   13.179302
C        8.817991    6.991323   12.224717
H        8.629801    7.752571   11.460987
H        7.971500    6.992826   12.919174
H        8.819951    6.019171   11.718436
C       13.365894    9.232236   12.595860
H       13.067584   10.244555   12.294052
H       13.763354    8.728991   11.708752
H       14.170230    9.358211   13.326276
Mg        9.448319    7.777267    8.398430
Mg       10.806630   10.208831   10.575353
N        7.799953    6.598267    8.146363
C        6.653788    6.848473    8.787139
C        6.406075    8.001213    9.555004
H        5.460216    8.007295   10.085363
C        7.213186    9.136703    9.785905
N        8.383855    9.324713    9.177105
C        5.542316    5.823698    8.738461
H        5.398480    5.444163    7.723320
H        4.600332    6.238517    9.100571
H        5.801252    4.961557    9.361472
C        6.707443   10.088880   10.846345
H        5.632731   10.255311   10.738733
H        7.217751   11.050082   10.856015
H        6.871065    9.620620   11.823775
N        9.134774   10.477957    9.486554
C        8.715375   11.657645    9.042250
C        9.264078   12.872458    9.508424
H        8.872563   13.764952    9.033116
C       10.093977   13.095702   10.621150
N       10.776716   12.137468   11.265816
C        7.560246   11.734800    8.078533
H        7.582206   10.895545    7.379258
H        7.584865   12.677348    7.529636
H        6.602119   11.684835    8.607048
C       10.197763   14.531798   11.081826
H       10.379178   14.596073   12.156724
H        9.293999   15.094142   10.840241
H       11.039949   15.015760   10.574675
C        7.914812    5.397233    7.382882
C        7.779734    5.470999    5.976897
C        7.896303    4.292136    5.235008
H        7.788771    4.324645    4.155940
C        8.165568    3.073073    5.850598
H        8.255437    2.169711    5.253677
C        8.356642    3.024738    7.225567
H        8.619031    2.082611    7.699167
C        8.245867    4.176648    8.009988
C        7.534816    6.808097    5.295265
H        8.106013    7.559561    5.856918
C        8.039456    6.842832    3.852174
H        9.089896    6.541914    3.795770
H        7.951455    7.856450    3.452738
H        7.452987    6.190961    3.195151
C        6.055384    7.213933    5.353859
H        5.427983    6.447833    4.884130
H        5.895816    8.156112    4.818139
H        5.715772    7.353684    6.382549
C        8.580842    4.115533    9.487619
H        8.292231    5.075370    9.927101
C        7.835983    3.011066   10.244060
H        6.752257    3.082575   10.108265
H        8.147123    2.015003    9.911122
H        8.050715    3.078449   11.315908
C       10.096897    3.958647    9.657198
H       10.638807    4.710708    9.076676
H       10.399030    4.065881   10.703438
H       10.440495    2.981821    9.303412
C       11.275925   12.357079   12.592579
C       10.488654   11.860286   13.664089
C       10.988980   11.945972   14.964303
H       10.399387   11.560980   15.789700
C       12.235101   12.507587   15.222135
H       12.611219   12.559490   16.240125
C       12.991029   13.004947   14.170331
H       13.960195   13.452139   14.374801
C       12.536049   12.942262   12.847778
C        9.094260   11.301712   13.422787
H        9.076015   10.838433   12.429159
C        8.065051   12.441571   13.384840
H        8.064509   12.984659   14.336580
H        7.057479   12.044856   13.218347
H        8.283333   13.154763   12.585590
C        8.678388   10.228389   14.428830
H        9.447319    9.460062   14.534738
H        7.757567    9.740531   14.091860
H        8.469794   10.654830   15.416538
C       13.420675   13.519769   11.755989
H       12.921820   13.342339   10.796052
C       14.801402   12.844537   11.722906
H       15.361222   13.158603   10.835407
H       14.728163   11.754678   11.715066
H       15.391920   13.124049   12.601747
C       13.604589   15.036920   11.919642
H       14.165374   15.262167   12.833197
H       12.649489   15.562679   11.984445
H       14.168102   15.448180   11.074986
O       10.590844    7.986488    6.826213
C       10.987813    6.747985    6.262064
H       10.379844    5.878996    6.506212
C       11.642763    6.797048    5.048061
H       11.897237    5.855793    4.559726
N       11.958113    7.966003    4.459482
C       12.721879    7.955557    3.272368
C       14.029975    7.423881    3.239575
C       14.761282    7.498970    2.048906
H       15.773868    7.101075    2.030504
C       14.223578    8.078934    0.904863
H       14.808753    8.134069   -0.009018
C       12.928500    8.592753    0.942740
H       12.496391    9.043626    0.052332
C       12.166221    8.539814    2.111091
C       14.649675    6.796267    4.458732
H       14.517397    5.707881    4.466104
H       14.202632    7.171534    5.379754
H       15.725259    6.990876    4.501326
C       10.767067    9.083866    2.137751
H       10.690406    9.964010    2.782682
H       10.064464    8.342967    2.527708
H       10.441970    9.388700    1.139629
C       13.341582    3.489346    8.064371
C       13.164090    3.760441    6.579784
H       13.274984    4.839168    6.426924
C       11.749260    3.364777    6.136390
H       10.985484    3.828086    6.763770
H       11.562662    3.659827    5.098359
H       11.599214    2.281274    6.196723
C       14.206980    3.043713    5.713854
H       15.226561    3.346034    5.967117
H       14.142204    1.956681    5.836372
H       14.043252    3.267262    4.653561
H        9.979202    6.699421   10.229883
222
INT-7.log
Mg       12.711395    6.907616    8.128339
Mg       11.439599    9.349739    6.090350
N       14.351234    5.625482    8.177024
C       15.534215    5.823921    7.595497
C       15.908871    7.012710    6.939065
H       16.879634    6.999437    6.455962
C       15.153164    8.185101    6.756240
N       13.937085    8.304713    7.266415
C       16.553821    4.705931    7.543195
H       16.404087    3.970341    8.335010
H       17.572139    5.097443    7.603811
H       16.457227    4.184690    6.584059
C       15.720816    9.270637    5.886989
H       15.240952    9.194943    4.904517
H       16.798141    9.159732    5.753809
H       15.509245   10.266973    6.277945
N       13.197519    9.496817    7.175169
C       13.363703   10.403857    8.104547
C       12.409751   11.481689    8.279904
H       12.717946   12.202564    9.031699
C       11.712247   12.091648    7.184930
N       11.399613   11.438321    6.072239
C       14.567296   10.388319    9.006716
H       14.956456    9.378093    9.143708
H       14.341164   10.825838    9.975869
H       15.354735   10.998956    8.548485
C       11.425503   13.571166    7.282829
H       12.042860   14.117713    6.562506
H       11.635963   13.949589    8.282764
H       10.380855   13.780257    7.044770
C       14.095776    4.415268    8.887950
C       14.304110    4.392489   10.286886
C       13.987232    3.227794   10.988854
H       14.142488    3.193839   12.063203
C       13.457882    2.115442   10.340134
H       13.209694    1.221220   10.905379
C       13.235458    2.159180    8.968715
H       12.807527    1.295403    8.466046
C       14.874476    5.604850   11.003938
H       14.651160    6.473874   10.374375
C       14.250387    5.846461   12.383055
H       13.158295    5.834754   12.343025
H       14.560964    6.823320   12.769411
H       14.572919    5.094532   13.112237
C       16.403076    5.512036   11.116070
H       16.694217    4.620413   11.683411
H       16.805431    6.390092   11.634311
H       16.875892    5.455465   10.132412
C       11.236359   12.194862    4.863488
C       12.389180   12.389055    4.060089
C       12.244816   13.058311    2.842873
H       13.115416   13.219105    2.216219
C       11.003466   13.502098    2.402401
H       10.911390   14.007245    1.444888
C        9.881636   13.283788    3.188669
H        8.911888   13.614730    2.830748
C        9.975480   12.641362    4.428270
C       13.755661   11.868420    4.479964
H       13.586319   10.972884    5.086595
C       14.498358   12.879000    5.367945
H       14.590325   13.845652    4.859976
H       15.509584   12.521349    5.591989
H       13.987926   13.038861    6.320482
C       14.633587   11.464921    3.291810
H       14.123198   10.748889    2.641314
H       15.556033   11.000637    3.651727
H       14.935104   12.329869    2.690872
C        8.714163   12.376778    5.226659
H        9.003668   12.181398    6.265505
C        8.024485   11.115226    4.688438
H        7.075328   10.928531    5.197806
H        8.659067   10.234244    4.827151
H        7.824643   11.210471    3.615719
C        7.770981   13.585365    5.216253
H        7.370458   13.782828    4.217182
H        8.284864   14.489639    5.557543
H        6.908341   13.419197    5.866981
C       12.270304    7.963220   10.040884
H       12.900022    8.772219    9.648802
N       10.970077    8.474704   10.528627
C       10.920272    8.359660   11.964054
C        9.941562    7.574979   12.629400
C       10.072149    7.313022   13.997599
H        9.331201    6.674693   14.473241
C       11.095841    7.863362   14.758342
H       11.175310    7.649598   15.820209
C       11.980683    8.737959   14.140258
H       12.746611    9.240767   14.726096
C       11.911124    8.992592   12.768779
C        8.730631    7.032803   11.933958
H        8.963991    6.281028   11.174257
H        8.166371    7.824050   11.442218
H        8.055286    6.552567   12.646929
C       12.930791    9.947999   12.210830
H       12.552726   10.559013   11.380618
H       13.812575    9.429378   11.821453
H       13.242354   10.665013   12.974613
Mg        9.562426    7.627221    8.964856
Mg       10.733193   10.517885    9.952061
N        7.870488    6.403347    8.458216
C        6.654843    6.641782    8.951943
C        6.322021    7.792752    9.692034
H        5.358956    7.774220   10.192343
C        7.035460    8.998423    9.806353
N        8.210724    9.184512    9.199629
C        5.492109    5.699443    8.700219
H        5.799700    4.741132    8.285020
H        4.792825    6.157801    7.993471
H        4.943506    5.526230    9.630876
C        6.435487   10.014491   10.753635
H        6.439709    9.578246   11.758541
H        5.392909   10.228176   10.500638
H        6.988323   10.950032   10.794305
N        8.827431   10.435896    9.251710
C        8.191793   11.510541    8.801116
C        8.649820   12.815632    9.104036
H        8.120666   13.620168    8.603591
C        9.503265   13.203269   10.154067
N       10.321520   12.367655   10.810855
C        6.917963   11.375675    8.007580
H        6.897921   10.432449    7.457325
H        6.826295   12.210096    7.315263
H        6.033967   11.403800    8.650422
C        9.456117   14.667147   10.534166
H        9.672551   14.810372   11.595074
H        8.483455   15.108633   10.308865
H       10.214028   15.218440    9.965740
C        7.996719    5.321637    7.536765
C        7.851690    5.601592    6.154775
C        7.932060    4.537769    5.253299
H        7.820558    4.723195    4.190389
C        8.170381    3.235744    5.686630
H        8.225029    2.423678    4.966651
C        8.366268    2.986576    7.037502
H        8.580815    1.974816    7.369707
C        8.299584    4.017095    7.982858
C        7.680046    7.034525    5.661220
H        8.358828    7.651837    6.266581
C        8.081195    7.206813    4.194835
H        9.092346    6.838312    4.003626
H        8.051156    8.267535    3.931306
H        7.385923    6.695662    3.519120
C        6.260829    7.589977    5.860713
H        5.515097    6.920856    5.416775
H        6.169980    8.565442    5.369472
H        6.021084    7.733467    6.914923
C        8.540338    3.699734    9.449459
H        8.685005    4.655010    9.963237
C        7.338785    3.001188   10.101900
H        6.443741    3.625897   10.091524
H        7.104984    2.066864    9.578323
H        7.565054    2.754497   11.145194
C        9.801624    2.851413    9.650981
H       10.665845    3.267297    9.131703
H       10.056527    2.793517   10.713241
H        9.658613    1.827011    9.289251
C       10.833409   12.697688   12.104940
C       10.156329   12.157956   13.227707
C       10.714130   12.325556   14.496257
H       10.212802   11.900787   15.359645
C       11.905587   13.022014   14.676550
H       12.327099   13.136656   15.671516
C       12.542881   13.579508   13.576421
H       13.464046   14.139476   13.717139
C       12.025662   13.430778   12.284514
C        8.813918   11.467011   13.060800
H        8.839381   10.926821   12.106934
C        7.693836   12.516849   12.973189
H        7.704150   13.154343   13.864566
H        6.713248   12.031913   12.917356
H        7.802236   13.157184   12.094583
C        8.496708   10.456346   14.161203
H        9.329151    9.771696   14.328010
H        7.622466    9.861192   13.877879
H        8.254478   10.950915   15.109329
C       12.772231   14.058856   11.124408
H       12.222490   13.796863   10.215222
C       14.194975   13.498898   11.004175
H       14.657929   13.795605   10.056655
H       14.195853   12.408969   11.063911
H       14.832040   13.865946   11.815865
C       12.822057   15.589414   11.228673
H       13.413183   15.900384   12.096876
H       11.825521   16.023649   11.337427
H       13.290708   16.020786   10.337070
O       10.689311    7.894273    7.304181
C       10.935980    6.676079    6.630224
H       10.378040    5.809277    6.971776
C       11.422693    6.708005    5.341127
H       11.534491    5.752422    4.829881
N       11.727233    7.865444    4.715879
C       12.432638    7.872804    3.499173
C       13.597363    7.096709    3.273711
C       14.290630    7.245889    2.066855
H       15.192131    6.656367    1.911816
C       13.865437    8.127633    1.080182
H       14.425091    8.232115    0.154909
C       12.707310    8.871026    1.295298
H       12.348410    9.553812    0.528441
C       11.984710    8.754645    2.482945
C       14.131808    6.119913    4.288006
H       13.738619    5.109303    4.121132
H       13.874570    6.406224    5.307851
H       15.221826    6.058461    4.233502
C       10.719461    9.540090    2.668755
H       10.811172   10.286691    3.462275
H        9.887484    8.885630    2.938258
H       10.456554   10.090582    1.761820
C       13.542554    3.300876    8.221870
C       13.281827    3.322435    6.726391
H       13.572979    4.312251    6.363375
C       11.795477    3.132685    6.407011
H       11.176464    3.872013    6.918340
H       11.611071    3.227361    5.331167
H       11.437871    2.144971    6.717173
C       14.126456    2.276066    5.987853
H       15.189919    2.379155    6.220676
H       13.824365    1.259875    6.265680
H       14.000700    2.375303    4.903834
C       10.969918    5.988531    9.853527
O       11.292639    5.314257   10.737147
H       12.835580    7.494983   10.848764
222
INT-8.log
Mg       12.688739    6.403390    8.058722
Mg       11.483173    9.267776    6.300736
N       14.345141    5.171387    7.901676
C       15.538468    5.548622    7.445207
C       15.899594    6.878774    7.161728
H       16.896962    7.006446    6.755137
C       15.123901    8.052993    7.184230
N       13.865846    8.084898    7.620388
C       16.585160    4.508740    7.103877
H       16.478642    3.598449    7.695145
H       17.595393    4.904177    7.231037
H       16.466758    4.232874    6.049734
C       15.767063    9.263294    6.557278
H       15.627477    9.188496    5.473453
H       16.840471    9.283597    6.756211
H       15.329650   10.205628    6.876811
N       13.130547    9.285970    7.574524
C       13.320887   10.227716    8.461036
C       12.439415   11.383428    8.527364
H       12.793866   12.121547    9.242032
C       11.851895   11.999682    7.368567
N       11.538692   11.326202    6.271901
C       14.475202   10.216055    9.430128
H       14.943345    9.234257    9.503816
H       14.151924   10.529555   10.422274
H       15.228275   10.937746    9.094208
C       11.650822   13.495515    7.388293
H       12.148391   13.951217    6.527356
H       12.038278   13.948239    8.299602
H       10.585080   13.726394    7.309886
C       14.135083    3.803078    8.256985
C       14.381602    3.403050    9.592018
C       14.153672    2.068319    9.935367
H       14.340139    1.740705   10.953385
C       13.680937    1.149504    9.002157
H       13.510013    0.116546    9.293097
C       13.412725    1.564126    7.704075
H       13.024116    0.851503    6.980790
C       14.894338    4.395893   10.623661
H       14.518324    5.380843   10.324215
C       14.379255    4.113685   12.037204
H       13.293750    3.998924   12.044330
H       14.630508    4.951701   12.695460
H       14.839171    3.215793   12.466576
C       16.428930    4.468079   10.629810
H       16.860732    3.480112   10.827720
H       16.773488    5.150664   11.415007
H       16.827601    4.828485    9.679603
C       11.391175   12.025945    5.028368
C       12.529632   12.103433    4.187919
C       12.395113   12.717889    2.941140
H       13.255489   12.785178    2.284208
C       11.174367   13.227096    2.513529
H       11.088982   13.693065    1.535792
C       10.062393   13.118322    3.335896
H        9.104295   13.488717    2.984559
C       10.146184   12.520594    4.598372
C       13.874880   11.538640    4.615582
H       13.675362   10.680562    5.266623
C       14.664773   12.564717    5.442833
H       14.780028   13.500067    4.883857
H       15.666572   12.186149    5.672810
H       14.169392   12.793019    6.390296
C       14.717069   11.036335    3.440744
H       14.157122   10.336085    2.816314
H       15.608145   10.522636    3.813605
H       15.073216   11.859384    2.811338
C        8.880609   12.326076    5.410041
H        9.165625   12.104412    6.443894
C        8.118940   11.110214    4.859056
H        7.148082   10.984853    5.344194
H        8.692741   10.190907    5.013689
H        7.950149   11.213858    3.781931
C        8.009296   13.586489    5.425409
H        7.607635   13.819963    4.434447
H        8.579508   14.454844    5.770590
H        7.149702   13.461341    6.089682
C       12.288131    7.970396   10.709332
H       12.940971    8.495555   10.013950
N       10.955680    8.638419   10.783918
C       10.575896    8.707669   12.180543
C        9.606059    7.853777   12.760066
C        9.307067    7.963222   14.122387
H        8.569362    7.286194   14.546786
C        9.953262    8.876812   14.944790
H        9.710118    8.938453   16.001867
C       10.918190    9.707262   14.392225
H       11.431870   10.436403   15.013257
C       11.245951    9.628258   13.036020
C        8.946036    6.753729   11.987478
H        9.677770    6.189388   11.409276
H        8.153503    7.117834   11.329962
H        8.471457    6.040027   12.666063
C       12.411283   10.472630   12.588767
H       12.347147   10.874938   11.568933
H       13.342179    9.894348   12.598924
H       12.532050   11.342616   13.235946
Mg        9.672894    7.693603    9.115288
Mg       10.701092   10.669142   10.161222
N        8.045896    6.397797    8.714845
C        6.827507    6.569789    9.239187
C        6.445781    7.714739    9.961230
H        5.503638    7.656677   10.495072
C        7.111902    8.955324   10.045532
N        8.258564    9.179215    9.407529
C        5.769608    5.496378    9.073627
H        6.172137    4.501757    9.278020
H        5.399876    5.471319    8.044418
H        4.920626    5.682297    9.734357
C        6.493827    9.965783   10.982863
H        6.663592    9.612201   12.006079
H        5.413047   10.036154   10.832721
H        6.929268   10.958537   10.900808
N        8.819375   10.460617    9.412546
C        8.162751   11.463478    8.848707
C        8.602478   12.803079    8.997334
H        8.083112   13.532430    8.386101
C        9.432882   13.329312   10.000438
N       10.197326   12.592448   10.825663
C        6.892918   11.212090    8.078891
H        6.930756   10.246733    7.568006
H        6.725698   12.009404    7.356573
H        6.022564   11.196505    8.741755
C        9.432664   14.837428   10.131953
H        9.520051   15.147768   11.175431
H        8.531152   15.281219    9.705689
H       10.296915   15.245768    9.596150
C        8.159284    5.328541    7.782408
C        7.738670    5.555196    6.451134
C        7.733184    4.470403    5.570047
H        7.398525    4.609560    4.546554
C        8.181868    3.215266    5.972496
H        8.166829    2.382367    5.274709
C        8.714139    3.046375    7.246975
H        9.140180    2.087324    7.524121
C        8.737286    4.100309    8.166195
C        7.429768    6.969395    5.970009
H        8.035272    7.636642    6.597915
C        7.867561    7.181774    4.517828
H        8.906861    6.875567    4.369590
H        7.778226    8.240488    4.256728
H        7.238461    6.627954    3.811978
C        5.963273    7.394170    6.133391
H        5.290953    6.675818    5.649853
H        5.802549    8.371139    5.662527
H        5.679064    7.489055    7.183250
C        9.419081    3.958121    9.516331
H        9.865112    4.932598    9.745636
C        8.440915    3.630454   10.649901
H        7.701679    4.422628   10.785012
H        7.912618    2.691952   10.444265
H        8.984044    3.518343   11.594081
C       10.577638    2.961096    9.507330
H       11.266389    3.141881    8.677637
H       11.152687    3.065021   10.429835
H       10.232547    1.923185    9.436057
C       10.589650   13.139338   12.089263
C        9.749871   12.892858   13.206389
C       10.178706   13.303076   14.470710
H        9.553083   13.106837   15.335193
C       11.397709   13.951110   14.650709
H       11.714393   14.253927   15.645096
C       12.196572   14.219923   13.547512
H       13.139439   14.744579   13.681152
C       11.808827   13.828223   12.261643
C        8.396940   12.222434   13.027563
H        8.537801   11.437293   12.274606
C        7.349251   13.218336   12.499726
H        7.273485   14.078471   13.174664
H        6.363564   12.741672   12.452926
H        7.583545   13.583860   11.499896
C        7.843933   11.573055   14.297024
H        8.572641   10.913652   14.768026
H        6.962233   10.973953   14.047468
H        7.522910   12.325543   15.027176
C       12.706698   14.166799   11.089648
H       12.210563   13.767176   10.201114
C       14.087634   13.510380   11.206096
H       14.670286   13.663108   10.290683
H       14.009849   12.436288   11.385653
H       14.657209   13.937891   12.038032
C       12.863142   15.682653   10.906749
H       13.416433   16.121904   11.743885
H       11.894667   16.185944   10.852768
H       13.419553   15.905117    9.989207
O       10.614571    7.797086    7.340852
C       10.922370    6.625770    6.612217
H       10.320850    5.748817    6.836159
C       11.445883    6.751850    5.332918
H       11.590957    5.833093    4.763498
N       11.766212    7.940196    4.789313
C       12.395478    8.001173    3.525039
C       13.626764    7.362105    3.257347
C       14.216652    7.514057    1.996662
H       15.170171    7.025261    1.806906
C       13.620574    8.279533    1.002529
H       14.097102    8.391460    0.032568
C       12.404614    8.905695    1.268860
H       11.921208    9.504417    0.500450
C       11.782602    8.776101    2.511010
C       14.339119    6.531353    4.286843
H       14.217129    5.460853    4.087755
H       13.970522    6.722093    5.293740
H       15.413619    6.736318    4.286856
C       10.464113    9.441637    2.765345
H       10.562070   10.238049    3.506571
H        9.730531    8.730490    3.151544
H       10.067306    9.899804    1.855698
C       13.625583    2.889579    7.311585
C       13.292295    3.317825    5.895023
H       13.524424    4.384148    5.820715
C       11.798488    3.147128    5.600551
H       11.182805    3.715491    6.301189
H       11.557653    3.483628    4.585843
H       11.490673    2.098972    5.680152
C       14.137769    2.572195    4.855354
H       15.207597    2.674612    5.057965
H       13.903150    1.501885    4.850682
H       13.940253    2.957552    3.848631
C       12.028463    6.548547   10.178286
O       11.866043    5.659787   11.021077
H       12.780051    7.918279   11.688871
222
INT-9.log
Mg       12.554124    6.668027    7.898073
Mg       11.629507    9.310286    5.776916
N       14.139313    5.378585    8.126763
C       15.395669    5.643102    7.746141
C       15.848605    6.888516    7.275807
H       16.891314    6.925581    6.981498
C       15.120891    8.083895    7.079328
N       13.830454    8.160002    7.356803
C       16.423021    4.531331    7.748467
H       16.203245    3.769106    8.498483
H       17.428779    4.921555    7.918615
H       16.418419    4.038873    6.769831
C       15.826892    9.282370    6.503622
H       16.869946    9.060179    6.273936
H       15.791434   10.136210    7.186459
H       15.316235    9.590180    5.585389
N       13.141286    9.376254    7.175651
C       13.139013   10.245339    8.173114
C       12.361171   11.437095    8.146175
H       12.483032   12.079740    9.010003
C       11.688422   12.007717    7.052094
N       11.404083   11.334394    5.928307
C       13.984413   10.028510    9.402913
H       14.394966    9.020526    9.437003
H       13.387238   10.193232   10.307718
H       14.814332   10.741834    9.414291
C       11.269748   13.454553    7.180771
H       11.231397   13.947247    6.206827
H       11.944655   14.011143    7.834706
H       10.266828   13.494463    7.624178
C       13.788493    4.092488    8.634136
C       13.696078    3.915580   10.036855
C       13.254159    2.685263   10.528142
H       13.179540    2.532954   11.600317
C       12.884809    1.654598    9.667664
H       12.534854    0.707726   10.069820
C       12.957161    1.847229    8.293209
H       12.658371    1.045363    7.622487
C       14.060534    5.051967   10.976622
H       13.778902    5.978248   10.461487
C       13.317989    5.011380   12.314685
H       12.242083    4.862633   12.181458
H       13.459426    5.953381   12.853615
H       13.689607    4.207991   12.960689
C       15.574679    5.127994   11.220696
H       15.941244    4.191937   11.657037
H       15.806890    5.941875   11.916526
H       16.124364    5.312751   10.295690
C       11.194026   12.032406    4.703680
C       12.330668   12.307437    3.905314
C       12.139197   12.889368    2.649526
H       13.000950   13.111308    2.026865
C       10.863029   13.178362    2.179442
H       10.730921   13.622415    1.196556
C        9.754199   12.894757    2.970187
H        8.763133   13.119949    2.589242
C        9.895389   12.325935    4.239699
C       13.732858   11.994556    4.403375
H       13.636776   11.267910    5.217943
C       14.381143   13.249928    5.003417
H       14.493292   14.030378    4.241806
H       15.374667   13.017572    5.402899
H       13.774474   13.657577    5.817509
C       14.627341   11.365058    3.330674
H       14.171753   10.466137    2.904827
H       15.593257   11.086953    3.765831
H       14.837116   12.059134    2.509588
C        8.677330   11.961785    5.070484
H        8.971887   11.994318    6.126489
C        8.246349   10.525905    4.743306
H        7.345130   10.236734    5.295925
H        9.025103    9.794979    4.982262
H        8.029221   10.429098    3.674540
C        7.507787   12.930010    4.876825
H        7.102924   12.881756    3.860512
H        7.809088   13.963826    5.072562
H        6.688129   12.675404    5.553266
C       11.994281    7.984511   10.961410
H       13.095141    7.872050   11.006613
N       11.486592    9.128038   11.665795
C       11.388701    8.864783   13.046061
C       10.383978    7.994986   13.543633
C       10.354963    7.681156   14.906070
H        9.582053    7.011830   15.279589
C       11.279526    8.232355   15.788998
H       11.241228    7.986662   16.847049
C       12.243309    9.117597   15.306867
H       12.965239    9.557829   15.991831
C       12.314990    9.435166   13.948251
C        9.343679    7.417538   12.618274
H        9.639885    6.439589   12.215247
H        9.184016    8.068838   11.752504
H        8.388540    7.276084   13.133180
C       13.385176   10.346986   13.420117
H       12.946191   11.234451   12.957451
H       13.977818    9.846014   12.646227
H       14.057184   10.678153   14.217098
Mg        9.128985    8.105181    7.997446
Mg       10.431191   10.387815   10.503130
N        7.721130    6.595251    8.072818
C        6.607999    6.636078    8.821403
C        6.292767    7.663605    9.722302
H        5.412445    7.499224   10.332671
C        6.972773    8.878624    9.960679
N        7.969214    9.300468    9.192271
C        5.620042    5.492960    8.732980
H        6.034199    4.574413    9.161140
H        5.387267    5.268498    7.687918
H        4.693568    5.729024    9.258476
C        6.549452    9.698957   11.153732
H        5.736644    9.214061   11.695977
H        6.239677   10.711342   10.881998
H        7.402814    9.814822   11.829729
N        8.589857   10.516988    9.564920
C        8.044764   11.625932    9.081871
C        8.499250   12.909745    9.438261
H        7.971481   13.734857    8.973032
C        9.403457   13.264056   10.457692
N       10.203285   12.402402   11.093947
C        6.853076   11.536975    8.163017
H        7.035749   10.815338    7.362877
H        6.623871   12.511198    7.731688
H        5.966164   11.183180    8.698062
C        9.395389   14.734287   10.822239
H        9.702198   14.902708   11.855422
H        8.403798   15.166088   10.673411
H       10.093683   15.274959   10.174219
C        7.954703    5.427112    7.285386
C        7.721298    5.464807    5.894323
C        8.023002    4.332336    5.129660
H        7.839347    4.349827    4.058773
C        8.560469    3.192159    5.711471
H        8.805520    2.328308    5.100121
C        8.798192    3.167958    7.082662
H        9.240452    2.282808    7.529899
C        8.494084    4.265750    7.890205
C        7.156281    6.694779    5.206316
H        7.101729    7.496227    5.952201
C        8.066690    7.170065    4.068324
H        9.062817    7.413874    4.447019
H        7.647364    8.061540    3.592660
H        8.173835    6.406087    3.291152
C        5.727932    6.441954    4.705497
H        5.710730    5.642709    3.956033
H        5.316153    7.345453    4.242230
H        5.063779    6.146957    5.523903
C        8.799460    4.215094    9.378534
H        8.190728    4.974189    9.879523
C        8.475200    2.862238   10.020481
H        7.457832    2.535441    9.781681
H        9.168025    2.080207    9.691894
H        8.565757    2.934845   11.109138
C       10.263765    4.586805    9.619293
H       10.450979    5.614948    9.294163
H       10.521994    4.533615   10.681556
H       10.942473    3.919690    9.076446
C       10.858404   12.828058   12.292673
C       10.312776   12.395844   13.527873
C       10.961196   12.758853   14.710050
H       10.565112   12.422845   15.661877
C       12.114691   13.536762   14.694946
H       12.603724   13.805569   15.627260
C       12.638656   13.959304   13.481602
H       13.544753   14.559519   13.468533
C       12.032417   13.612884   12.269105
C        9.028548   11.580311   13.571193
H        9.101411   10.820172   12.781945
C        7.797804   12.448982   13.268028
H        7.732222   13.272982   13.987439
H        6.882487   11.852807   13.353682
H        7.826191   12.869206   12.261189
C        8.817904   10.829072   14.884863
H        9.703130   10.259039   15.171064
H        7.987598   10.124019   14.775268
H        8.557389   11.513459   15.701143
C       12.683805   14.060630   10.974072
H       12.029932   13.746480   10.154586
C       14.041457   13.368674   10.793079
H       14.448902   13.556073    9.793161
H       13.952506   12.290438   10.934088
H       14.765743   13.735866   11.528425
C       12.854903   15.583058   10.888733
H       13.580916   15.940977   11.626716
H       11.915340   16.111204   11.069716
H       13.226218   15.870391    9.898727
O       10.388832    7.935447    6.535033
C       10.945556    6.691934    6.165633
H       10.322018    5.819131    6.360302
C       11.685206    6.696590    4.979230
H       11.984781    5.739727    4.552005
N       12.020884    7.847312    4.390016
C       12.763713    7.878458    3.193128
C       14.015093    7.239205    3.048045
C       14.722632    7.408381    1.852371
H       15.693875    6.928792    1.749221
C       14.217206    8.178029    0.810486
H       14.786385    8.301057   -0.106790
C       12.972375    8.787415    0.953741
H       12.560980    9.381447    0.140940
C       12.234409    8.649409    2.129991
C       14.612810    6.395265    4.141708
H       14.381583    5.331851    3.999788
H       14.242359    6.678958    5.127132
H       15.702216    6.488489    4.160114
C       10.888366    9.306149    2.264949
H       10.925073   10.181538    2.922812
H       10.150854    8.619194    2.689105
H       10.525888    9.659440    1.295700
C       13.408297    3.056884    7.753658
C       13.450823    3.237901    6.246948
H       13.835211    4.243555    6.048350
C       12.043562    3.152035    5.647573
H       11.364166    3.866452    6.117311
H       12.062334    3.349835    4.569802
H       11.610322    2.156321    5.791651
C       14.385220    2.225992    5.571393
H       15.385694    2.241470    6.012689
H       13.998200    1.205433    5.668067
H       14.477867    2.444537    4.501856
C       11.571338    7.840556    9.538811
O       10.666117    8.690593    9.224673
H       11.640284    7.010625   11.362850
218
TS1.log
Mg        3.810087   10.534474   14.113640
Mg        5.453764   12.058611   10.895787
Mg        4.318248    8.303657   11.219235
Mg        2.140374   10.556528   10.656419
H        3.976875    9.360600   12.694232
H        3.770603   12.137352   10.365938
N        4.358823    9.954349   16.010519
C        5.626618    9.851235   16.422824
C        6.719639   10.430491   15.762260
H        7.694665   10.221445   16.185253
C        6.714128   11.262015   14.624747
N        5.608423   11.527622   13.936499
C        5.930070    9.041555   17.664543
H        5.320707    9.365109   18.512396
H        6.983832    9.108300   17.939502
H        5.680744    7.988978   17.488345
C        8.034234   11.845353   14.185608
H        8.223353   11.591431   13.139822
H        8.852909   11.463307   14.796941
H        8.043320   12.937508   14.238955
N        5.726535   12.457243   12.883191
C        5.675830   13.744457   13.223841
C        5.918595   14.789509   12.302339
H        5.749840   15.789700   12.683414
C        6.531661   14.712263   11.038157
N        6.744243   13.564187   10.378909
C        5.392690   14.126678   14.656956
H        4.634553   13.471554   15.094918
H        5.061497   15.164378   14.720297
H        6.290209   14.017284   15.275423
C        6.977389   16.015915   10.415346
H        8.001331   15.940827   10.039715
H        6.920188   16.841452   11.126291
H        6.341872   16.253139    9.555794
C        3.334212    9.507931   16.892079
C        2.750414   10.448728   17.773367
C        1.730150   10.008194   18.619936
H        1.260984   10.707850   19.304002
C        1.285592    8.688061   18.589816
H        0.490050    8.368624   19.257782
C        1.839789    7.788872   17.686443
H        1.460358    6.771496   17.641005
C        2.863630    8.181069   16.818134
C        3.202369   11.904546   17.758891
H        3.374993   12.158532   16.703607
C        2.147240   12.870592   18.298474
H        1.172312   12.701428   17.840358
H        2.444955   13.901169   18.081376
H        2.043467   12.785308   19.386948
C        4.524507   12.134952   18.508194
H        4.452885   11.764766   19.537406
H        4.744697   13.207603   18.552431
H        5.370868   11.649921   18.020527
C        3.386185    7.222796   15.761326
H        4.290594    7.664984   15.330977
C        3.760815    5.850306   16.328760
H        4.487968    5.934478   17.143015
H        4.196309    5.223698   15.543805
H        2.885275    5.319953   16.718687
C        2.368889    7.070430   14.621804
H        1.416866    6.679646   14.999524
H        2.740166    6.385264   13.853347
H        2.160199    8.022504   14.123852
C        7.642558   13.555136    9.269997
C        8.995133   13.213764    9.507713
C        9.874170   13.179920    8.423706
H       10.916628   12.923504    8.585669
C        9.433585   13.447779    7.130333
H       10.130790   13.405231    6.297813
C        8.098122   13.758405    6.907463
H        7.754261   13.954964    5.895308
C        7.186024   13.826924    7.965534
C        9.457526   12.878828   10.916032
H        8.625488   12.331027   11.374216
C        9.702319   14.130574   11.773528
H       10.431731   14.789551   11.289117
H       10.103550   13.844489   12.752373
H        8.786044   14.695442   11.949912
C       10.703667   11.992784   10.969186
H       10.623587   11.130788   10.304038
H       10.853218   11.624145   11.989494
H       11.606545   12.548441   10.691162
C        5.732912   14.171280    7.699062
H        5.260393   14.351195    8.669296
C        5.003097   12.981889    7.071148
H        5.432692   12.721929    6.097133
H        3.937309   13.196362    6.938720
H        5.097131   12.106234    7.715924
C        5.568498   15.434671    6.848003
H        6.133240   16.276397    7.261050
H        4.513808   15.724257    6.795280
H        5.914658   15.276130    5.820933
N        4.917973    6.340815   11.306558
C        4.070066    5.330215   11.557302
C        2.674120    5.452126   11.528596
H        2.112045    4.582832   11.851363
C        1.894807    6.528434   11.029724
N        2.448097    7.650473   10.603222
C        4.631072    3.963056   11.880389
H        5.362338    3.659813   11.124909
H        3.843254    3.209585   11.927467
H        5.158359    3.973844   12.839612
C        0.397807    6.349187   10.976919
H       -0.101276    7.312775   11.105688
H        0.071429    5.656350   11.756122
H        0.073708    5.940501   10.013894
N        1.646659    8.617555    9.968424
C        1.406057    8.448507    8.673686
C        0.738011    9.421068    7.886238
H        0.502498    9.116127    6.872275
C        0.266864   10.685510    8.280162
N        0.632043   11.283109    9.415949
C        1.870317    7.191951    7.973244
H        2.875977    6.922509    8.310092
H        1.874223    7.328989    6.890429
H        1.228448    6.335848    8.204765
C       -0.725757   11.371191    7.368014
H       -1.743028   11.248734    7.757890
H       -0.701011   10.948143    6.361469
H       -0.536860   12.446321    7.313572
C        6.308901    6.075678   11.164149
C        6.855436    5.997661    9.858278
C        8.236594    5.829383    9.726761
H        8.679708    5.770979    8.738847
C        9.068064    5.752312   10.840642
H       10.139977    5.628404   10.711814
C        8.522423    5.846615   12.113849
H        9.176351    5.807628   12.980794
C        7.145012    6.007085   12.298357
C        5.961717    6.122168    8.630813
H        5.302279    6.983393    8.811438
C        6.739466    6.395924    7.343106
H        7.307791    5.513264    7.026505
H        7.429619    7.235496    7.449853
H        6.041512    6.637085    6.535733
C        5.061330    4.893917    8.423713
H        5.666680    3.982777    8.356817
H        4.501119    4.993698    7.487097
H        4.334625    4.772634    9.228054
C        6.593203    6.187495   13.699598
H        5.504690    6.078402   13.652908
C        7.131567    5.148490   14.689686
H        6.979572    4.126830   14.326725
H        6.625365    5.248629   15.654819
H        8.203721    5.279407   14.871365
C        6.879564    7.605221   14.201168
H        7.950126    7.833923   14.158717
H        6.558839    7.717559   15.238462
H        6.352311    8.365016   13.614612
C       -0.117754   12.369007    9.935413
C       -1.349553   12.093302   10.581759
C       -1.994351   13.124109   11.268475
H       -2.922653   12.918119   11.793575
C       -1.458141   14.407935   11.314074
H       -1.970225   15.195508   11.859958
C       -0.263980   14.673523   10.654988
H        0.142678   15.681199   10.676265
C        0.429031   13.670934    9.966680
C       -1.920967   10.682343   10.622478
H       -1.498922   10.114168    9.789032
C       -3.445267   10.650450   10.468762
H       -3.956402   11.068948   11.342687
H       -3.790429    9.617024   10.357799
H       -3.769169   11.216056    9.588827
C       -1.484244    9.962280   11.905843
H       -0.398033    9.827786   11.924547
H       -1.942645    8.968612   11.970348
H       -1.775091   10.535100   12.793319
C        1.721459   14.011754    9.243584
H        2.216184   13.067468    8.987334
C        2.694648   14.811956   10.113849
H        2.283361   15.784027   10.408285
H        3.621122   15.004185    9.564507
H        2.964293   14.256726   11.014615
C        1.422641   14.762972    7.938604
H        0.781638   14.176173    7.274012
H        2.349490   14.989157    7.400022
H        0.912484   15.711392    8.143214
C        1.531469   11.407275   12.567829
H        0.590737   11.982100   12.441517
C        4.084944   10.214349    9.712562
H        3.991003   10.726305    8.741537
N        5.277141    9.652395    9.944066
C        6.345624    9.687447    9.003434
C        7.651348    9.671932    9.542945
C        8.738333    9.772766    8.676119
H        9.743983    9.755185    9.082981
C        8.550787    9.889129    7.302114
H        9.405392   10.002293    6.642471
C        7.266296    9.814646    6.778570
H        7.121313    9.823051    5.701016
C        6.145490    9.670009    7.603272
C        7.868912    9.480455   11.020810
H        7.242366   10.124032   11.648009
H        8.910060    9.666266   11.292592
H        7.625651    8.451435   11.307791
C        4.816416    9.377135    6.949693
H        4.166197    8.784336    7.598212
H        4.982590    8.805478    6.031848
H        4.258412   10.277110    6.671434
N        1.934111   11.438677   13.809506
C        1.078523   12.163945   14.713786
C        0.147069   11.440205   15.478261
C        0.186244   14.242262   15.534794
C       -0.768111   12.152000   16.257345
C       -0.750648   13.545464   16.290378
H        0.197072   15.329617   15.549275
H       -1.500301   11.601596   16.842931
H       -1.463402   14.084931   16.907962
C        0.104251    9.943210   15.397054
H       -0.176466    9.609001   14.392983
H        1.084011    9.513884   15.613259
H       -0.605547    9.526868   16.114773
C        1.104092   13.567509   14.721423
C        2.005364   14.339054   13.796915
H        2.295453   15.299611   14.232259
H        2.909033   13.785388   13.536734
H        1.482040   14.541822   12.855112
220
TS2.log
Mg        3.769513   10.370759   14.376570
Mg        5.848851   11.247175   10.891295
Mg        4.418702    8.211949    9.968295
Mg        2.138987   10.795890   10.607173
H        4.195000   10.314666   10.478632
N        4.512630    9.708711   16.187573
C        5.812017    9.562469   16.474838
C        6.863097   10.005283   15.653871
H        7.863978    9.823070   16.027344
C        6.785832   10.825540   14.507644
N        5.648999   11.036532   13.854591
C        6.205516    8.941300   17.797822
H        5.747568    9.486992   18.628663
H        7.288104    8.940469   17.933504
H        5.844699    7.910141   17.866675
C        8.038960   11.548845   14.074327
H        8.152111   11.555463   12.987020
H        8.925270   11.103024   14.527478
H        7.989011   12.598385   14.385045
N        5.702306   11.981177   12.797902
C        5.459893   13.246003   13.133174
C        5.437445   14.296753   12.193221
H        5.160096   15.265905   12.590432
C        5.789995   14.275258   10.836766
N        6.106063   13.165362   10.153345
C        5.154128   13.594207   14.568013
H        4.200161   13.134209   14.851633
H        5.066188   14.673046   14.700324
H        5.909114   13.211870   15.258779
C        5.844966   15.626100   10.153307
H        6.841776   16.066158   10.252717
H        5.134244   16.314450   10.614029
H        5.630272   15.550773    9.085051
C        3.558140    9.504972   17.230965
C        3.053846   10.642874   17.909161
C        2.066410   10.453081   18.878461
H        1.659838   11.311578   19.402351
C        1.568232    9.185818   19.163930
H        0.792975    9.062283   19.915333
C        2.047353    8.082861   18.468072
H        1.630373    7.101463   18.674134
C        3.041219    8.218861   17.493995
C        3.534027   12.041002   17.548290
H        3.631067   12.060300   16.456911
C        2.545624   13.150044   17.913246
H        1.540053   12.934276   17.544935
H        2.871106   14.090329   17.457032
H        2.499654   13.312956   18.996828
C        4.918022   12.356483   18.133028
H        4.904513   12.262167   19.224963
H        5.204214   13.385505   17.887500
H        5.692254   11.696559   17.736700
C        3.474572    7.014902   16.675818
H        4.450989    7.245871   16.237978
C        3.634135    5.746484   17.520490
H        4.288749    5.920343   18.380713
H        4.064376    4.936537   16.922818
H        2.672183    5.385254   17.898866
C        2.495709    6.783361   15.514420
H        1.486942    6.590042   15.895150
H        2.801064    5.925194   14.905446
H        2.432447    7.653476   14.853793
C        6.700251   13.324449    8.868524
C        8.037326   13.783207    8.763277
C        8.615338   13.859741    7.493701
H        9.645402   14.192141    7.399216
C        7.900282   13.524688    6.347751
H        8.367913   13.600987    5.369987
C        6.588105   13.082454    6.463149
H        6.036057   12.805711    5.568976
C        5.972119   12.960971    7.713464
C        8.856018   14.183132    9.984895
H        8.173234   14.299851   10.830485
C        9.579330   15.522217    9.784320
H       10.399641   15.433783    9.063687
H       10.014943   15.860782   10.730196
H        8.903291   16.301934    9.419168
C        9.856694   13.093194   10.381340
H        9.352581   12.156621   10.629458
H       10.439049   13.409217   11.254178
H       10.553955   12.879675    9.565580
C        4.573688   12.371425    7.799427
H        4.223042   12.481582    8.834269
C        4.617539   10.871326    7.472105
H        4.929751   10.709212    6.434456
H        3.630925   10.424025    7.613454
H        5.330245   10.342835    8.114083
C        3.561473   13.085896    6.898910
H        3.499238   14.151796    7.137911
H        2.570240   12.637726    7.025576
H        3.829542   12.995127    5.840751
N        4.415599    6.177072   10.336148
C        3.351024    5.378384   10.444861
C        2.032709    5.832478   10.297075
H        1.250708    5.110711   10.500964
C        1.595765    7.118352    9.922399
N        2.435400    8.091670    9.564934
C        3.563560    3.913209   10.743063
H        4.172811    3.456064    9.955332
H        2.618172    3.372952   10.811871
H        4.115634    3.778634   11.679161
C        0.114242    7.394600    9.953912
H       -0.067019    8.271055   10.581705
H       -0.431428    6.542727   10.361986
H       -0.291783    7.627051    8.965201
N        1.846410    9.328062    9.230231
C        1.407465    9.475035    7.986254
C        0.684198   10.613132    7.582431
H        0.356208   10.620565    6.549772
C        0.203258   11.655753    8.395376
N        0.605332   11.877465    9.653592
C        1.668719    8.394514    6.966085
H        2.714124    8.072951    7.018885
H        1.449294    8.750938    5.958303
H        1.063428    7.502556    7.155706
C       -0.870233   12.531464    7.782811
H       -1.751437   12.556644    8.431041
H       -1.168801   12.159084    6.801822
H       -0.535337   13.567060    7.673407
C        5.723299    5.647393   10.515317
C        6.473908    5.266374    9.383288
C        7.826420    4.955494    9.550900
H        8.425153    4.685671    8.684873
C        8.421125    4.998080   10.808401
H        9.476311    4.765522   10.921208
C        7.655073    5.324088   11.924955
H        8.120857    5.328393   12.906574
C        6.300995    5.649325   11.803304
C        5.838044    5.241008    8.002969
H        4.755459    5.329412    8.141836
C        6.287822    6.440959    7.156713
H        7.375698    6.442757    7.025393
H        6.015145    7.391463    7.629166
H        5.824253    6.413522    6.164354
C        6.106088    3.923295    7.266857
H        7.166965    3.802196    7.022288
H        5.547261    3.891559    6.325429
H        5.803619    3.063477    7.873140
C        5.462817    6.003352   13.021329
H        4.411923    5.876474   12.743319
C        5.741854    5.074010   14.206095
H        5.640195    4.021833   13.921586
H        5.040264    5.278437   15.017860
H        6.749843    5.218531   14.609417
C        5.632896    7.467814   13.440527
H        6.622336    7.654325   13.864048
H        4.898936    7.733329   14.207540
H        5.503367    8.159547   12.600859
C       -0.112231   12.860424   10.405952
C       -1.061593   12.425205   11.360491
C       -1.720245   13.391471   12.125738
H       -2.427749   13.083228   12.887312
C       -1.463125   14.747659   11.954641
H       -1.982108   15.478913   12.567765
C       -0.517450   15.160761   11.023308
H       -0.301033   16.219500   10.914136
C        0.180831   14.230721   10.248429
C       -1.330470   10.942156   11.566633
H       -0.358934   10.431786   11.550792
C       -2.174355   10.345840   10.429597
H       -3.122233   10.887390   10.332395
H       -2.406409    9.296327   10.641805
H       -1.653003   10.379942    9.470847
C       -1.967916   10.614347   12.917036
H       -1.426266   11.078961   13.744527
H       -1.958058    9.530754   13.071920
H       -3.013627   10.941322   12.960871
C        1.296457   14.671082    9.321631
H        1.421144   13.899564    8.558910
C        2.616898   14.735008   10.090839
H        2.596873   15.524281   10.849619
H        3.444982   14.934261    9.407675
H        2.831045   13.799649   10.614651
C        1.023849   15.990122    8.595780
H        0.057379   15.974242    8.081224
H        1.804590   16.176388    7.850489
H        1.023856   16.843477    9.282661
C        6.548420    8.605534    9.875295
H        7.253384    7.805105    9.584329
N        7.154774    9.709704   10.200762
C        8.590724    9.724899   10.104688
C        9.358215    9.382612   11.228231
C       10.750913    9.465067   11.130498
H       11.355020    9.216500   11.999734
C       11.362730    9.829156    9.935069
H       12.445596    9.891978    9.873911
C       10.583527   10.086883    8.809978
H       11.058197   10.339798    7.865223
C        9.189129   10.036626    8.872173
C        8.699005    8.824775   12.453555
H        7.735890    9.293876   12.655561
H        9.329773    8.925078   13.339868
H        8.489858    7.760150   12.300168
C        8.346196   10.273996    7.654931
H        7.802773    9.366008    7.367516
H        8.955109   10.592716    6.806866
H        7.598467   11.047417    7.837502
N        2.239502   11.635672   14.016032
C        1.179465   12.220902   14.723235
C        0.343911   11.414932   15.541004
C       -0.121119   14.162436   15.411649
C       -0.682863   12.003995   16.282797
C       -0.927342   13.373723   16.225196
H       -0.295705   15.235296   15.355420
H       -1.313190   11.365747   16.898382
H       -1.732695   13.817390   16.804376
C        0.504366    9.922055   15.567623
H        1.428771    9.616896   16.061387
H       -0.316080    9.452493   16.117637
H        0.523526    9.512322   14.555755
C        0.926728   13.617981   14.664263
C        1.753182   14.551565   13.818856
H        1.799471   15.545312   14.277379
H        2.770052   14.190993   13.672154
H        1.312154   14.670467   12.824087
C        2.427356    9.687235   12.753589
O        1.488115    9.049990   12.375499
C        2.282336   11.852258   12.605271
H        3.183496   12.390682   12.262340
H        1.380434   12.372899   12.250914
220
TS3.log
Mg       12.689130    7.089686    8.776252
Mg       12.467688    9.314827    6.255252
N       13.976915    5.466069    8.298946
C       15.283822    5.521776    7.998891
C       16.012253    6.698424    7.748145
H       17.058713    6.572408    7.496956
C       15.523535    8.014580    7.706138
N       14.282067    8.283884    8.071466
C       16.089706    4.238630    7.915190
H       15.619540    3.507069    7.253143
H       16.148910    3.764845    8.900312
H       17.104091    4.432463    7.562848
C       16.436486    9.120655    7.240206
H       15.898341    9.825262    6.599352
H       17.293165    8.722911    6.693558
H       16.811049    9.692292    8.096628
N       13.741661    9.550676    7.794998
C       13.689079   10.470183    8.724691
C       12.788536   11.587173    8.604999
H       12.978983   12.373912    9.325233
C       12.227848   12.076912    7.369963
N       12.106456   11.333200    6.289362
C       14.579523   10.382958    9.930554
H       14.766007    9.340573   10.194460
H       14.151449   10.895633   10.787911
H       15.535628   10.863996    9.695106
C       11.781680   13.517677    7.347782
H       11.693110   13.888818    6.325390
H       12.464811   14.161504    7.904905
H       10.792926   13.577113    7.815762
C       13.445033    4.142759    8.398956
C       13.515088    3.446523    9.623473
C       13.167896    2.093782    9.649182
H       13.229569    1.543530   10.584553
C       12.752472    1.440153    8.494011
H       12.513549    0.380271    8.520765
C       12.587307    2.164627    7.318006
H       12.204631    1.662727    6.433912
C       13.897076    4.166154   10.904652
H       14.306190    5.142894   10.622127
C       12.624299    4.413054   11.726877
H       11.878214    4.934887   11.119598
H       12.837091    5.014759   12.618492
H       12.185486    3.462705   12.052855
C       14.959295    3.437154   11.732560
H       14.592355    2.473998   12.104114
H       15.238898    4.037645   12.605097
H       15.865220    3.245476   11.148760
C       11.825018   11.871270    4.997734
C       12.923094   11.999938    4.111256
C       12.680850   12.423812    2.804310
H       13.511087   12.528989    2.113304
C       11.389339   12.705847    2.368633
H       11.217330   13.031045    1.346524
C       10.321416   12.551397    3.241758
H        9.312524   12.745694    2.888098
C       10.511627   12.122585    4.561256
C       14.340247   11.718577    4.583973
H       14.281700   10.990944    5.402903
C       14.962910   12.983050    5.192520
H       15.039693   13.773457    4.437571
H       15.968396   12.774727    5.574903
H       14.355730   13.364024    6.019405
C       15.240535   11.112561    3.505350
H       14.768135   10.245890    3.032737
H       16.185977   10.786272    3.951959
H       15.488827   11.837748    2.722968
C        9.300465   11.884158    5.445346
H        9.646772   11.639798    6.455383
C        8.503763   10.681840    4.918092
H        7.586217   10.528303    5.489858
H        9.096371    9.763520    4.981700
H        8.225673   10.819570    3.867965
C        8.420658   13.135271    5.548346
H        8.023340   13.432530    4.572346
H        8.984253   13.981031    5.953931
H        7.564140   12.952394    6.204201
C       12.400609    8.048292   10.785673
H       12.652673    7.246186   11.517926
N       11.858567    9.069088   11.403912
C       11.601543    8.962447   12.814467
C       10.741074    7.954040   13.300908
C       10.568626    7.839197   14.686171
H        9.908531    7.062174   15.064728
C       11.216666    8.690645   15.572202
H       11.071469    8.581157   16.643191
C       12.027954    9.707193   15.074396
H       12.518712   10.396602   15.756616
C       12.223109    9.865469   13.700883
C        9.998125    6.994114   12.407816
H       10.059692    7.260299   11.352927
H        8.938922    6.958947   12.681092
H       10.394936    5.979820   12.510135
C       13.141452   10.947189   13.209043
H       12.746511   11.450914   12.323565
H       14.125807   10.541397   12.949699
H       13.274346   11.722028   13.967332
Mg        9.657375    6.991620    8.370763
Mg       11.095238   10.582973   10.189004
N        7.816885    6.032415    8.339103
C        6.888986    6.211254    9.265249
C        6.970219    7.226788   10.242631
H        6.216305    7.181513   11.020880
C        7.816849    8.342930   10.291945
N        8.813296    8.582617    9.424291
C        5.672347    5.314212    9.342412
H        5.813756    4.564441   10.128470
H        5.500232    4.783887    8.404304
H        4.781705    5.894212    9.596790
C        7.582735    9.298939   11.433189
H        6.818050    8.919053   12.111957
H        7.287724   10.300094   11.109085
H        8.518885    9.404941   11.988382
N        9.310789    9.911788    9.441304
C        8.504065   10.828393    8.916361
C        8.697438   12.229159    9.067683
H        8.032352   12.835194    8.464327
C        9.424810   12.950528   10.032792
N       10.356047   12.422941   10.841101
C        7.264682   10.390564    8.175110
H        7.468137    9.498482    7.576984
H        6.888635   11.196554    7.543851
H        6.465708   10.117338    8.873026
C        9.114904   14.431173   10.114966
H        9.228669   14.807788   11.133579
H        8.105932   14.654284    9.763712
H        9.821130   14.985006    9.485715
C        7.705018    4.994470    7.375227
C        7.394457    5.341593    6.039627
C        7.392906    4.331209    5.075612
H        7.155890    4.570977    4.043828
C        7.700410    3.014358    5.411661
H        7.705290    2.244962    4.644311
C        8.007947    2.690455    6.727134
H        8.260077    1.664518    6.982499
C        8.012280    3.664696    7.730870
C        7.060432    6.782906    5.690125
H        7.757732    7.409578    6.262049
C        7.249401    7.116417    4.209926
H        8.224594    6.784018    3.842862
H        7.179570    8.197666    4.055778
H        6.480118    6.647536    3.585792
C        5.640746    7.162961    6.134443
H        4.898473    6.530266    5.634878
H        5.427103    8.206840    5.876808
H        5.513869    7.053256    7.213180
C        8.370992    3.282872    9.157161
H        8.196566    4.153515    9.795459
C        7.496099    2.135414    9.678947
H        6.429786    2.351508    9.559186
H        7.706105    1.200226    9.148167
H        7.694717    1.958600   10.741690
C        9.855415    2.931463    9.272458
H       10.493913    3.759398    8.950479
H       10.119921    2.688891   10.307245
H       10.101618    2.064375    8.654354
C       10.740431   13.114202   12.038156
C       10.060166   12.782666   13.236627
C       10.496468   13.329840   14.443864
H        9.985860   13.061982   15.363719
C       11.572702   14.210656   14.489019
H       11.904131   14.624876   15.437379
C       12.206373   14.568500   13.306810
H       13.031518   15.275746   13.334267
C       11.805501   14.039690   12.074638
C        8.844980   11.883004   13.185442
H        9.004639   11.227908   12.327114
C        7.571355   12.696765   12.910886
H        7.405956   13.429440   13.709323
H        6.698530   12.035400   12.871337
H        7.624457   13.235306   11.962463
C        8.651489   11.011453   14.423964
H        9.560277   10.462052   14.671191
H        7.852261   10.284960   14.244970
H        8.355508   11.603290   15.297985
C       12.521273   14.494231   10.820607
H       12.050021   13.966332    9.988502
C       14.013019   14.134578   10.849663
H       14.485385   14.346263    9.883582
H       14.171304   13.078459   11.082942
H       14.541018   14.717461   11.611796
C       12.351416   16.000056   10.576713
H       12.862123   16.583673   11.350273
H       11.298944   16.294469   10.583332
H       12.782300   16.284547    9.609985
O       11.339804    8.042426    7.290655
C       10.604413    7.246959    6.472159
H        9.873163    7.993542    5.419588
C       10.937308    7.404508    5.082670
H       10.524691    6.653592    4.408062
N       12.011473    8.171555    4.691973
C       12.531484    8.027853    3.396150
C       13.885200    7.637410    3.265781
C       14.434859    7.484382    1.990427
H       15.472654    7.171223    1.897814
C       13.675162    7.721684    0.847345
H       14.112387    7.592062   -0.138953
C       12.356215    8.147744    0.981224
H       11.767835    8.374494    0.094446
C       11.773620    8.320404    2.240148
C       14.732875    7.441789    4.490932
H       15.647174    6.885957    4.268088
H       14.198557    6.921879    5.289868
H       15.044416    8.411922    4.901153
C       10.396869    8.908202    2.371901
H       10.427946    9.764215    3.052754
H        9.661744    8.205846    2.777311
H       10.023080    9.256010    1.404957
C       12.892351    3.527592    7.255490
C       12.652190    4.313352    5.976406
H       12.656381    5.376557    6.247135
C       11.283750    3.995468    5.365487
H       10.470863    4.230024    6.058370
H       11.134368    4.580108    4.452934
H       11.193959    2.941981    5.081834
C       13.773988    4.099456    4.952139
H       14.743319    4.407428    5.353819
H       13.841692    3.042817    4.667591
H       13.586955    4.688515    4.047246
H       11.073301    6.123534    9.182296
220
TS4.log
Mg       12.508248    7.038190    8.150496
Mg       11.695061    9.394896    5.862240
N       14.058565    5.636081    8.307443
C       15.294401    5.760402    7.818776
C       15.806188    6.924805    7.214444
H       16.817142    6.854336    6.828093
C       15.143149    8.142720    6.981755
N       13.889133    8.313246    7.361932
C       16.248241    4.582109    7.834134
H       16.241428    4.109449    6.845950
H       15.969334    3.825376    8.568447
H       17.272154    4.910188    8.030345
C       15.860492    9.223885    6.220591
H       15.553088    9.162142    5.170598
H       16.943601    9.097643    6.269562
H       15.594262   10.222105    6.575790
N       13.240776    9.551245    7.190491
C       13.248042   10.350344    8.232164
C       12.366227   11.481957    8.330030
H       12.652536   12.199363    9.096089
C       11.676718   12.078698    7.225528
N       11.369808   11.431815    6.109471
C       14.165892   10.056596    9.383052
H       13.987443    9.035695    9.734392
H       14.002291   10.750878   10.204273
H       15.211689   10.119358    9.067169
C       11.397626   13.557120    7.324666
H       12.184679   14.110055    6.799425
H       11.381532   13.880090    8.365587
H       10.443692   13.813806    6.858869
C       13.689186    4.437843    8.984471
C       13.803165    4.389138   10.395455
C       13.406153    3.221821   11.053242
H       13.491061    3.163290   12.134196
C       12.904158    2.130074   10.349493
H       12.605124    1.230370   10.880643
C       12.770824    2.203464    8.968109
H       12.360330    1.357368    8.422261
C       14.382949    5.562766   11.171373
H       14.164923    6.467393   10.590309
C       13.769457    5.735373   12.564245
H       12.675920    5.740842   12.539732
H       14.086074    6.688187   12.997969
H       14.091682    4.943774   13.250593
C       15.910953    5.455329   11.283886
H       16.195336    4.525732   11.790520
H       16.310336    6.294487   11.864949
H       16.391487    5.468601   10.303692
C       11.126578   12.189959    4.919348
C       12.248354   12.661999    4.200063
C       12.034956   13.294632    2.971651
H       12.889260   13.652129    2.403334
C       10.755548   13.451106    2.454934
H       10.608596   13.937972    1.494906
C        9.662099   12.974374    3.170167
H        8.667270   13.097473    2.755397
C        9.821721   12.343288    4.406798
C       13.675031   12.420620    4.667348
H       13.646115   12.006389    5.679793
C       14.503110   13.710067    4.715725
H       14.658569   14.131005    3.716612
H       15.491122   13.508661    5.143055
H       14.018004   14.477748    5.327085
C       14.341231   11.369386    3.769355
H       13.820696   10.407806    3.822587
H       15.382145   11.210252    4.066670
H       14.333065   11.681811    2.720104
C        8.627590   11.791354    5.161412
H        8.878526   11.825484    6.227786
C        8.375946   10.325739    4.785494
H        7.544180    9.909342    5.361876
H        9.242401    9.682937    4.967585
H        8.132709   10.242737    3.721162
C        7.350487   12.605298    4.935201
H        7.018882   12.555440    3.893017
H        7.493399   13.659214    5.194476
H        6.531834   12.207253    5.539919
C       11.759551    7.610526   10.074886
H       11.917968    6.691051   10.671677
N       11.373137    8.639208   10.887641
C       11.210012    8.302604   12.269212
C       10.204141    7.412003   12.708481
C       10.208320    6.972216   14.036564
H        9.440959    6.270717   14.357062
C       11.148679    7.438559   14.948878
H       11.135578    7.093372   15.978967
C       12.086734    8.379476   14.532173
H       12.816234    8.769168   15.238291
C       12.133809    8.816901   13.206098
C        9.123505    6.956443   11.776212
H        8.764564    7.798436   11.180622
H        8.276955    6.531394   12.322686
H        9.485756    6.214937   11.055431
C       13.224108    9.755594   12.776787
H       12.826091   10.652723   12.292320
H       13.897996    9.266456   12.067044
H       13.807196   10.098018   13.635180
Mg        9.372093    7.649587    8.337518
Mg       10.913824   10.485585   10.119415
N        7.681413    6.547918    7.987015
C        6.547801    6.796534    8.643260
C        6.355028    7.900660    9.496869
H        5.426500    7.889521   10.057731
C        7.184693    9.006980    9.762103
N        8.338951    9.224318    9.120536
C        5.385054    5.835469    8.528031
H        5.317237    5.413327    7.522550
H        4.442877    6.328906    8.773949
H        5.517926    4.996772    9.218402
C        6.734098    9.891430   10.904341
H        5.656673   10.070754   10.865639
H        7.251982   10.846267   10.952238
H        6.945148    9.356517   11.837875
N        9.016681   10.438140    9.338696
C        8.400925   11.562734    8.983002
C        8.851158   12.839244    9.388492
H        8.315510   13.674150    8.949791
C        9.700587   13.167227   10.460883
N       10.521153   12.298247   11.058917
C        7.117167   11.526972    8.191715
H        7.105112   10.690292    7.490012
H        6.991356   12.467074    7.654691
H        6.247592   11.412941    8.846321
C        9.630998   14.603688   10.933145
H        9.900205   14.692299   11.987372
H        8.633503   15.022307   10.785913
H       10.336645   15.214062   10.357887
C        7.802778    5.348513    7.226428
C        7.792020    5.439008    5.814408
C        7.930621    4.266174    5.068913
H        7.918759    4.314413    3.984938
C        8.093811    3.032186    5.692487
H        8.201479    2.130457    5.096007
C        8.153463    2.964020    7.078301
H        8.329572    2.005643    7.559151
C        8.025596    4.110391    7.869538
C        7.622578    6.789572    5.138040
H        8.169715    7.520972    5.747012
C        8.211021    6.846882    3.727675
H        9.255638    6.524627    3.718976
H        8.172013    7.873249    3.352304
H        7.646030    6.227128    3.022395
C        6.148169    7.218134    5.121745
H        5.541099    6.476658    4.590182
H        6.030883    8.179705    4.609816
H        5.750810    7.324631    6.133849
C        8.198964    3.998547    9.375794
H        7.926321    4.960400    9.821090
C        7.304666    2.917457    9.997097
H        6.255071    3.034799    9.709451
H        7.618573    1.913533    9.690868
H        7.367067    2.958181   11.089689
C        9.670272    3.732951    9.721580
H       10.313511    4.539959    9.356128
H        9.809838    3.664590   10.806030
H       10.018934    2.795095    9.279001
C       11.081966   12.580845   12.341491
C       10.461122   11.982336   13.466926
C       11.070663   12.110825   14.715643
H       10.617963   11.640083   15.581906
C       12.255845   12.824477   14.870936
H       12.718601   12.907311   15.850605
C       12.836874   13.436799   13.768999
H       13.754101   14.006608   13.894562
C       12.268922   13.329689   12.494313
C        9.130851   11.261685   13.318859
H        9.157401   10.718635   12.365828
C        7.981504   12.280394   13.246183
H        7.984903   12.916310   14.138689
H        7.015097   11.766468   13.202500
H        8.057231   12.924742   12.367677
C        8.847360   10.243291   14.421081
H        9.688767    9.565939   14.569643
H        7.974204    9.640556   14.150892
H        8.618052   10.733076   15.375032
C       12.952392   14.020423   11.327929
H       12.363670   13.804219   10.430277
C       14.373078   13.486497   11.104914
H       14.797585   13.881041   10.175297
H       14.388118   12.396283   11.053675
H       15.036420   13.780007   11.925502
C       12.996714   15.544330   11.513029
H       13.638632   15.814479   12.358496
H       12.005858   15.961531   11.707263
H       13.405764   16.028647   10.619420
O       10.742581    7.953857    6.937839
C       10.992470    6.720701    6.286545
H       10.394123    5.864940    6.588650
C       11.596944    6.751222    5.057285
H       11.728662    5.805596    4.531945
N       11.998364    7.912892    4.488628
C       12.758835    7.880478    3.305899
C       13.918721    7.079547    3.164371
C       14.659946    7.167022    1.980766
H       15.556892    6.558417    1.883071
C       14.287806    8.018784    0.945971
H       14.883123    8.074709    0.038695
C       13.141167    8.796989    1.087311
H       12.830104    9.459075    0.282059
C       12.369207    8.737130    2.247522
C       14.397404    6.158833    4.257266
H       14.016799    5.137711    4.128438
H       14.082433    6.497272    5.244941
H       15.489331    6.097790    4.264178
C       11.131379    9.576559    2.381616
H       11.278967   10.410581    3.077716
H       10.294514    8.986314    2.765881
H       10.843923   10.018916    1.423994
C       13.142778    3.353493    8.265385
C       12.941992    3.420369    6.761495
H       13.222284    4.429152    6.440235
C       11.471097    3.206081    6.391812
H       10.811921    3.862767    6.961793
H       11.299970    3.395249    5.326640
H       11.148599    2.179350    6.596621
C       13.828575    2.414614    6.016309
H       14.884707    2.541274    6.266886
H       13.549596    1.385274    6.269566
H       13.717059    2.532218    4.932461
H       10.554994    6.703528    9.381696
222
TS5.log
Mg       12.636824    6.829369    8.115108
Mg       11.449602    9.345508    6.117806
N       14.265254    5.542289    8.178645
C       15.453179    5.758967    7.611819
C       15.845325    6.971146    7.011322
H       16.820978    6.966631    6.538485
C       15.105321    8.154993    6.860559
N       13.882968    8.278581    7.361289
C       16.464124    4.636745    7.507355
H       16.317787    3.870064    8.269268
H       17.485294    5.019521    7.572766
H       16.353205    4.156713    6.528520
C       15.695742    9.254186    6.023815
H       15.232950    9.200744    5.031856
H       16.773899    9.134989    5.906273
H       15.487322   10.245701    6.427767
N       13.167546    9.485826    7.255423
C       13.331051   10.396881    8.182235
C       12.402645   11.499438    8.317675
H       12.715554   12.229662    9.058326
C       11.725129   12.098750    7.204042
N       11.418377   11.432737    6.098076
C       14.502709   10.361067    9.124398
H       14.877071    9.346588    9.269975
H       14.242793   10.794271   10.087162
H       15.312180   10.967104    8.700364
C       11.450306   13.581940    7.276236
H       12.060231   14.110957    6.536971
H       11.674600   13.980060    8.265366
H       10.403499   13.790745    7.047098
C       14.017990    4.293821    8.830472
C       14.216613    4.214949   10.228596
C       13.917518    3.014213   10.874450
H       14.059314    2.936321   11.948160
C       13.427336    1.918406   10.168171
H       13.193795    0.994469   10.690337
C       13.227031    2.014288    8.796616
H       12.832795    1.161348    8.249876
C       14.775550    5.403018   10.994402
H       14.495839    6.296724   10.425104
C       14.211399    5.549981   12.410715
H       13.120529    5.515764   12.406636
H       14.521461    6.511120   12.836388
H       14.587611    4.767658   13.080232
C       16.310550    5.360082   11.036211
H       16.655935    4.443773   11.528827
H       16.702402    6.215228   11.598995
H       16.746412    5.390258   10.035072
C       11.262885   12.173884    4.878421
C       12.418045   12.345704    4.073827
C       12.280348   12.997792    2.846636
H       13.152581   13.140671    2.217892
C       11.043494   13.448484    2.400061
H       10.956885   13.941286    1.435650
C        9.919179   13.252668    3.188773
H        8.952390   13.587459    2.826145
C       10.006318   12.624706    4.436155
C       13.779938   11.824127    4.506782
H       13.603456   10.941047    5.129278
C       14.525193   12.845766    5.379761
H       14.626338   13.802120    4.854419
H       15.532569   12.485023    5.615625
H       14.010720   13.027092    6.326356
C       14.659542   11.393959    3.329469
H       14.145747   10.673162    2.687206
H       15.576505   10.927593    3.701047
H       14.971364   12.246909    2.716766
C        8.741478   12.374458    5.233107
H        9.028178   12.175231    6.271743
C        8.039590   11.120550    4.691434
H        7.076541   10.954791    5.181283
H        8.655522   10.229783    4.851760
H        7.864055   11.209288    3.614029
C        7.811860   13.593353    5.224780
H        7.408234   13.793257    4.227387
H        8.337724   14.492530    5.561293
H        6.951769   13.437936    5.881908
C       12.272705    7.934016   10.184853
H       12.809722    8.584724    9.488840
N       11.039874    8.568380   10.648665
C       10.935698    8.430634   12.080629
C        9.943634    7.633661   12.704727
C       10.010683    7.401678   14.083576
H        9.258996    6.759014   14.535550
C       10.992024    7.976175   14.880718
H       11.022096    7.781610   15.948914
C       11.904616    8.842103   14.290838
H       12.644312    9.352842   14.902545
C       11.891668    9.076892   12.914258
C        8.795173    7.027047   11.956435
H        9.118901    6.253851   11.254776
H        8.236108    7.779609   11.402338
H        8.090818    6.553409   12.645503
C       12.921818   10.024584   12.364947
H       12.493737   10.763804   11.674964
H       13.716093    9.504924   11.821382
H       13.370810   10.616975   13.165578
Mg        9.569669    7.572770    8.971546
Mg       10.759476   10.558707   10.003411
N        7.882693    6.408589    8.452768
C        6.676530    6.638026    8.975681
C        6.351886    7.794258    9.708079
H        5.399852    7.782080   10.227355
C        7.081290    8.993088    9.821776
N        8.258049    9.169416    9.215090
C        5.553452    5.648160    8.754232
H        5.854700    4.633135    9.017143
H        5.279703    5.620681    7.694465
H        4.667372    5.919323    9.330715
C        6.492696   10.013123   10.771728
H        6.540197    9.591558   11.782003
H        5.438201   10.200822   10.550166
H        7.026173   10.960480   10.782242
N        8.870043   10.425359    9.259218
C        8.225461   11.484919    8.784774
C        8.659230   12.802050    9.070028
H        8.125558   13.588101    8.545668
C        9.490141   13.226518   10.124391
N       10.306904   12.418907   10.816106
C        6.961131   11.318159    7.981348
H        6.972286   10.378119    7.425271
H        6.846797   12.154418    7.294530
H        6.072841   11.313137    8.618932
C        9.418698   14.699037   10.465520
H        9.621345   14.873414   11.524411
H        8.442896   15.121046   10.217603
H       10.175612   15.245024    9.890611
C        7.985646    5.320270    7.538081
C        7.789267    5.591091    6.160118
C        7.835834    4.521998    5.263278
H        7.682827    4.699740    4.203917
C        8.098455    3.224157    5.697876
H        8.126453    2.406217    4.982948
C        8.362614    2.988838    7.039754
H        8.611868    1.983653    7.369130
C        8.329030    4.026050    7.979994
C        7.617805    7.025043    5.669327
H        8.299437    7.637175    6.277539
C        8.018872    7.199046    4.202951
H        9.026247    6.820868    4.010220
H        7.997598    8.260692    3.941504
H        7.319626    6.694436    3.526581
C        6.202612    7.587763    5.873387
H        5.455697    6.940016    5.400077
H        6.125310    8.578553    5.411020
H        5.951574    7.700563    6.929287
C        8.700300    3.735348    9.425006
H        8.733300    4.693968    9.952369
C        7.679403    2.834772   10.133832
H        6.683146    3.283274   10.173347
H        7.590898    1.868119    9.624755
H        7.998397    2.641586   11.163839
C       10.093508    3.104254    9.513897
H       10.845565    3.712251    9.011195
H       10.408648    3.008742   10.555963
H       10.114089    2.107453    9.060008
C       10.799740   12.793959   12.105566
C       10.116953   12.281324   13.237400
C       10.659442   12.495746   14.505566
H       10.153115   12.093697   15.376903
C       11.841809   13.210090   14.675608
H       12.251101   13.361235   15.670797
C       12.486531   13.737001   13.564926
H       13.401402   14.309267   13.697109
C       11.984297   13.542317   12.273388
C        8.786358   11.566795   13.076870
H        8.832823   10.997194   12.141365
C        7.652057   12.595885   12.941647
H        7.638005   13.258652   13.814330
H        6.680174   12.093887   12.884122
H        7.764539   13.212757   12.046914
C        8.469878   10.585475   14.203541
H        9.306039    9.911514   14.393896
H        7.601421    9.976307   13.932687
H        8.218552   11.104553   15.136033
C       12.736863   14.137506   11.099823
H       12.191749   13.848663   10.196153
C       14.160713   13.576081   11.000832
H       14.632505   13.862609   10.054427
H       14.162929   12.486620   11.071861
H       14.789369   13.953084   11.814480
C       12.782334   15.670448   11.159413
H       13.369961   16.009182   12.019502
H       11.783723   16.103855   11.252605
H       13.251857   16.077077   10.256718
O       10.763884    7.853171    7.338857
C       10.918403    6.648642    6.602103
H       10.330241    5.797052    6.931114
C       11.383676    6.714877    5.307599
H       11.455592    5.776632    4.757356
N       11.719965    7.882994    4.720278
C       12.411669    7.900784    3.493528
C       13.581006    7.135429    3.262401
C       14.264590    7.287238    2.050454
H       15.170060    6.705560    1.889443
C       13.822726    8.163091    1.065763
H       14.374460    8.271298    0.136160
C       12.659208    8.896294    1.287328
H       12.288817    9.574220    0.521754
C       11.946115    8.775244    2.480497
C       14.124111    6.165041    4.277519
H       13.741900    5.150843    4.108192
H       13.858077    6.446504    5.296266
H       15.215032    6.114751    4.227476
C       10.672178    9.543409    2.674670
H       10.747760   10.262521    3.494125
H        9.842549    8.873239    2.912489
H       10.415634   10.121368    1.783273
C       13.510589    3.196386    8.105179
C       13.279200    3.271949    6.606069
H       13.583904    4.271180    6.281982
C       11.798843    3.104120    6.247383
H       11.174640    3.843332    6.751204
H       11.645983    3.212196    5.167581
H       11.424449    2.116935    6.538552
C       14.129555    2.244080    5.847580
H       15.187241    2.316723    6.115585
H       13.802842    1.221978    6.069809
H       14.037698    2.392725    4.765791
C       11.215104    6.306729    9.905077
O       11.404879    5.556354   10.813878
H       12.949493    7.620467   10.978922
222
TS6.log
Mg       12.551102    6.708460    7.937389
Mg       11.615271    9.300316    5.780031
N       14.134138    5.409787    8.165588
C       15.393631    5.669957    7.788528
C       15.850332    6.907477    7.302025
H       16.893207    6.937355    7.006776
C       15.121003    8.098062    7.078459
N       13.833229    8.173600    7.358166
C       16.422669    4.559246    7.805448
H       16.176488    3.776726    8.525414
H       17.419469    4.948082    8.025746
H       16.461193    4.093609    6.814460
C       15.817849    9.282119    6.463161
H       16.874564    9.078104    6.284367
H       15.730349   10.174111    7.089560
H       15.334310    9.517364    5.508924
N       13.134738    9.383026    7.173406
C       13.116386   10.236482    8.184460
C       12.325985   11.419520    8.171532
H       12.443474   12.058394    9.037995
C       11.648822   11.992855    7.081093
N       11.372104   11.326591    5.952062
C       13.964906   10.001637    9.409102
H       14.245637    8.952645    9.500595
H       13.425258   10.294787   10.312927
H       14.882050   10.598023    9.352985
C       11.216960   13.434740    7.224074
H       11.086497   13.913122    6.251407
H       11.935801   14.012560    7.809587
H       10.254978   13.463052    7.752025
C       13.780193    4.127012    8.678636
C       13.698780    3.949730   10.081301
C       13.267481    2.717469   10.578135
H       13.206361    2.565096   11.651359
C       12.902003    1.681983    9.722803
H       12.564004    0.732406   10.128706
C       12.963235    1.873958    8.347522
H       12.667151    1.068711    7.679712
C       14.096180    5.073766   11.022926
H       13.932547    6.009977   10.473996
C       13.266353    5.115616   12.310025
H       12.192348    5.118908   12.100039
H       13.495987    6.017838   12.886528
H       13.480904    4.260750   12.960074
C       15.593852    5.015681   11.356505
H       15.841823    4.066691   11.845379
H       15.868264    5.830971   12.035121
H       16.207716    5.105135   10.457333
C       11.163756   12.036439    4.734542
C       12.305040   12.347513    3.956484
C       12.117334   12.940106    2.705008
H       12.982394   13.191539    2.098138
C       10.841228   13.201031    2.218708
H       10.712177   13.651577    1.238357
C        9.728333   12.883932    2.991130
H        8.737898   13.092548    2.599327
C        9.865005   12.308303    4.258033
C       13.707819   12.061122    4.469043
H       13.619362   11.341751    5.290596
C       14.332558   13.334660    5.055702
H       14.441336   14.105468    4.283798
H       15.325301   13.123099    5.468501
H       13.711273   13.745830    5.856990
C       14.617137   11.432844    3.407856
H       14.182565   10.515474    2.999028
H       15.589400   11.185850    3.847539
H       14.809622   12.115305    2.572935
C        8.645310   11.931516    5.081458
H        8.931938   11.977027    6.139380
C        8.228305   10.489262    4.764693
H        7.323066   10.200836    5.311142
H        9.005595    9.761942    5.019186
H        8.021667   10.382876    3.694853
C        7.466399   12.885266    4.870688
H        7.068858   12.821935    3.852249
H        7.755116   13.924352    5.057480
H        6.645382   12.628893    5.544483
C       11.902909    8.053988   10.914161
H       12.765570    7.495042   11.280121
N       11.426561    9.115621   11.647738
C       11.454482    8.860978   13.039569
C       10.510374    7.971204   13.601602
C       10.589729    7.659213   14.962333
H        9.865178    6.970436   15.391690
C       11.563477    8.237448   15.771902
H       11.608920    7.995929   16.830471
C       12.470300    9.140449   15.219036
H       13.230124    9.599499   15.847702
C       12.435959    9.455133   13.857995
C        9.422598    7.374448   12.747849
H        9.756212    6.464219   12.230667
H        9.102346    8.073740   11.967659
H        8.551185    7.101464   13.350019
C       13.453650   10.374302   13.247792
H       12.966405   11.171085   12.680879
H       14.102306    9.832249   12.549394
H       14.081021   10.838844   14.012568
Mg        9.120181    8.111906    8.002914
Mg       10.375338   10.382682   10.404078
N        7.690824    6.608467    8.018720
C        6.562989    6.646316    8.745323
C        6.228561    7.668751    9.645064
H        5.341001    7.496464   10.243015
C        6.898139    8.887622    9.897066
N        7.889294    9.325767    9.132853
C        5.579830    5.499933    8.641578
H        5.977881    4.593858    9.109476
H        5.389124    5.248533    7.594340
H        4.633010    5.746824    9.124333
C        6.469796    9.688550   11.102596
H        5.680280    9.176573   11.654473
H        6.124748   10.692867   10.843097
H        7.330445    9.828498   11.764855
N        8.505938   10.536938    9.528330
C        7.956741   11.655849    9.079418
C        8.419173   12.930322    9.464564
H        7.879191   13.767818    9.036793
C        9.348697   13.258968   10.468680
N       10.175932   12.386881   11.056771
C        6.755888   11.593018    8.170386
H        6.924215   10.877042    7.362200
H        6.535632   12.574970    7.751513
H        5.868517   11.245067    8.708511
C        9.336073   14.718101   10.876352
H        9.699616   14.864570   11.894174
H        8.328821   15.132259   10.799056
H        9.982626   15.291155   10.203135
C        7.932181    5.444286    7.228031
C        7.730711    5.495794    5.831903
C        8.015250    4.359325    5.067129
H        7.850647    4.386662    3.993495
C        8.511506    3.201441    5.651278
H        8.742275    2.333876    5.039538
C        8.729812    3.167137    7.024862
H        9.146615    2.271105    7.475577
C        8.440617    4.269192    7.832382
C        7.212579    6.744416    5.140976
H        7.210740    7.554739    5.878899
C        8.121793    7.166629    3.981825
H        9.133527    7.371212    4.342087
H        7.732892    8.070481    3.504295
H        8.181508    6.393018    3.209236
C        5.764005    6.553728    4.671921
H        5.694148    5.742427    3.938419
H        5.387226    7.468020    4.199886
H        5.103241    6.306635    5.508773
C        8.743012    4.205138    9.320282
H        8.203726    5.019501    9.814299
C        8.305365    2.890437    9.974660
H        7.258622    2.656915    9.754436
H        8.915640    2.046190    9.636653
H        8.420160    2.956466   11.061602
C       10.237130    4.449445    9.545342
H       10.508220    5.442916    9.175591
H       10.496103    4.414595   10.608574
H       10.851667    3.706727    9.026096
C       10.873416   12.790946   12.239095
C       10.379641   12.325320   13.485014
C       11.072011   12.664335   14.649411
H       10.716149   12.303324   15.607728
C       12.219072   13.450576   14.609418
H       12.742038   13.700036   15.528618
C       12.690813   13.907870   13.387881
H       13.589487   14.518420   13.354847
C       12.039863   13.588378   12.191229
C        9.103547   11.497899   13.562411
H        9.166062   10.733030   12.776125
C        7.854435   12.350909   13.288940
H        7.805593   13.184273   13.998788
H        6.948750   11.747394   13.415612
H        7.842207   12.756306   12.276130
C        8.930390   10.754330   14.886745
H        9.827069   10.196839   15.161613
H        8.105719   10.039483   14.800617
H        8.679574   11.443428   15.702078
C       12.632524   14.094876   10.888945
H       11.962949   13.781848   10.082156
C       14.012291   13.470127   10.638237
H       14.373235   13.709044    9.631660
H       13.982839   12.384513   10.742407
H       14.746359   13.847386   11.358594
C       12.745391   15.625447   10.847277
H       13.487222   15.984896   11.568647
H       11.796820   16.114118   11.081793
H       13.067162   15.957194    9.853812
O       10.364798    7.925160    6.517371
C       10.945231    6.686619    6.182884
H       10.335266    5.806663    6.386855
C       11.716058    6.677062    5.017905
H       12.030796    5.715429    4.614041
N       12.057876    7.822404    4.416920
C       12.828394    7.841810    3.238830
C       14.065516    7.170354    3.107866
C       14.796039    7.326530    1.924201
H       15.755125    6.820307    1.834403
C       14.330649    8.115603    0.878505
H       14.917584    8.226944   -0.029039
C       13.102304    8.760363    1.007423
H       12.721080    9.372276    0.193087
C       12.342194    8.635709    2.170682
C       14.629982    6.305032    4.202434
H       14.379214    5.247871    4.047807
H       14.253894    6.589249    5.185418
H       15.720771    6.375684    4.235892
C       11.019202    9.339571    2.290590
H       11.083874   10.207054    2.956890
H       10.249222    8.678867    2.698503
H       10.684760    9.716894    1.320443
C       13.397601    3.087206    7.803240
C       13.423092    3.266549    6.296442
H       13.780838    4.281029    6.095148
C       12.013595    3.144701    5.708432
H       11.320461    3.844208    6.180342
H       12.019089    3.340193    4.630136
H       11.605066    2.139215    5.857136
C       14.377818    2.278197    5.614775
H       15.381932    2.323441    6.045335
H       14.019845    1.247793    5.719376
H       14.453392    2.495091    4.543514
C       11.542481    7.880511    9.528973
O       10.600682    8.745647    9.182150
H       11.136865    7.090572   10.680724
