146
1a.log
Mg       -1.192768   -0.868959    0.287237
Mg        1.194481    0.869949    0.283192
N       -3.078549   -0.877627    1.233802
N       -1.546769   -2.752450   -0.572997
N        1.545721    2.749972   -0.585671
N        3.081418    0.883512    1.226721
C       -4.979787   -2.022344    2.324969
C       -3.739427   -2.021200    1.454033
C       -3.412961   -3.265036    0.884651
C       -2.487513   -3.584688   -0.128432
C       -2.618144   -4.970055   -0.724389
C       -3.726624    0.329949    1.654335
C       -3.374462    0.960104    2.870194
C       -4.065357    2.113522    3.258518
C       -5.066622    2.662110    2.468717
C       -5.377977    2.061477    1.254921
C       -4.727258    0.901116    0.827469
C       -2.275845    0.430972    3.779107
C       -1.192417    1.494102    4.007444
C       -2.826453   -0.071019    5.122214
C       -5.094166    0.313996   -0.529034
C       -4.601803    1.226863   -1.661994
C       -6.598878    0.048062   -0.677944
C       -0.713162   -3.161675   -1.662306
C        0.434314   -3.957569   -1.430950
C        1.269062   -4.261714   -2.510603
C        0.987824   -3.813875   -3.795749
C       -0.149953   -3.047992   -4.015898
C       -1.012640   -2.707458   -2.968934
C        0.798990   -4.478464   -0.048223
C        2.030578   -3.754784    0.507600
C        1.030521   -5.997123   -0.034345
C       -2.263892   -1.896951   -3.277177
C       -1.936946   -0.554898   -3.943942
C       -3.250356   -2.701072   -4.138118
C        2.617001    4.966883   -0.749526
C        2.487468    3.584181   -0.147099
C        3.414900    3.269295    0.865732
C        3.742425    2.028266    1.440516
C        4.984057    2.033571    2.309593
C        0.709240    3.153976   -1.674679
C        1.004294    2.691945   -2.979572
C        0.139118    3.027823   -4.025978
C       -0.997041    3.796411   -3.806856
C       -1.274146    4.251567   -2.523386
C       -0.436672    3.952390   -1.444445
C        2.253554    1.877982   -3.286686
C        3.239968    2.677195   -4.152277
C        1.923285    0.533833   -3.947479
C       -0.797111    4.480753   -0.063480
C       -2.027303    3.760408    0.499650
C       -1.027916    5.999573   -0.056932
C        3.730685   -0.322066    1.651094
C        4.730708   -0.895715    0.825174
C        5.382261   -2.054374    1.255931
C        5.072433   -2.650882    2.472160
C        4.071921   -2.099829    3.261184
C        3.380176   -0.948015    2.869587
C        5.095879   -0.313100   -0.533753
C        4.599999   -1.228598   -1.663051
C        6.600651   -0.049656   -0.686412
C        2.282534   -0.416028    3.778003
C        2.834793    0.090986    5.118548
C        1.199698   -1.478615    4.011539
H       -4.853501   -1.390642    3.206690
H       -5.227304   -3.036680    2.643595
H       -5.838356   -1.622702    1.775721
H       -4.059944   -4.082266    1.181715
H       -2.593841   -4.929309   -1.816572
H       -3.546361   -5.448928   -0.408806
H       -1.782738   -5.606343   -0.416709
H       -3.812919    2.588195    4.203523
H       -5.594009    3.555719    2.791487
H       -6.147256    2.500664    0.624589
H       -1.809742   -0.421263    3.271958
H       -0.758883    1.822470    3.057481
H       -0.385341    1.098797    4.632546
H       -1.594964    2.377875    4.513993
H       -3.310797    0.737865    5.680616
H       -2.017890   -0.466765    5.747072
H       -3.563239   -0.868352    4.986849
H       -4.578418   -0.645614   -0.629073
H       -5.085447    2.209056   -1.613358
H       -4.834005    0.790032   -2.639634
H       -3.521099    1.389557   -1.609132
H       -6.982683   -0.592532    0.121965
H       -6.803549   -0.448608   -1.632652
H       -7.179007    0.977273   -0.663216
H        2.157213   -4.864564   -2.339096
H        1.648724   -4.064949   -4.621008
H       -0.378637   -2.708324   -5.023041
H       -0.039506   -4.262044    0.621721
H        2.909921   -3.933896   -0.119920
H        2.267690   -4.102609    1.518082
H        1.872773   -2.673064    0.553393
H        0.188592   -6.548943   -0.464503
H        1.177554   -6.348522    0.992716
H        1.925689   -6.272481   -0.602595
H       -2.760497   -1.684494   -2.324398
H       -1.282695    0.058977   -3.317687
H       -2.853305    0.014560   -4.130725
H       -1.435980   -0.695574   -4.907927
H       -2.817159   -2.944999   -5.114677
H       -4.165926   -2.125525   -4.314772
H       -3.532558   -3.642503   -3.656699
H        2.582192    4.922410   -1.841240
H        3.549668    5.443835   -0.444277
H        1.786745    5.607073   -0.435892
H        4.062422    4.087974    1.157626
H        4.858484    1.406917    3.195034
H        5.232679    3.049501    2.622215
H        5.841608    1.630211    1.761484
H        0.364499    2.682278   -5.031855
H       -1.659966    4.043764   -4.631613
H       -2.161129    4.856353   -2.352677
H        2.751400    1.668500   -2.333880
H        2.805326    2.918409   -5.128871
H        4.154169    2.099361   -4.328570
H        3.524710    3.619817   -3.674692
H        1.268009   -0.075811   -3.318140
H        2.838285   -0.038444   -4.132276
H        1.422110    0.671310   -4.911812
H        0.043163    4.267407    0.605199
H       -2.908570    3.937021   -0.125866
H       -2.260957    4.113136    1.509243
H       -1.869906    2.678828    0.549929
H       -0.187075    6.548645   -0.492684
H       -1.171657    6.356527    0.968679
H       -1.924721    6.272279   -0.623880
H        6.150983   -2.495510    0.626294
H        5.600455   -3.543205    2.797442
H        3.820749   -2.571218    4.208167
H        4.581293    0.646925   -0.635730
H        5.082200   -2.211397   -1.612321
H        4.831001   -0.795059   -2.642444
H        3.519137   -1.389441   -1.607634
H        6.987023    0.592361    0.111128
H        6.803992    0.444386   -1.642762
H        7.179561   -0.979608   -0.670662
H        1.815463    0.434222    3.268450
H        3.320000   -0.715758    5.679289
H        2.026983    0.488911    5.742995
H        3.571289    0.887918    4.979263
H        0.764929   -1.810336    3.063309
H        0.393386   -1.081324    4.636372
H        1.603133   -2.360532    4.520609
110
1b.log
Mg        0.260969    0.066884    1.409868
Mg       -0.265974   -0.072743   -1.409751
N       -0.312913    1.362192    2.924803
N        1.359346   -1.089695    2.736473
N       -1.724459   -0.977707   -2.573152
N        0.674337    0.703020   -3.087198
C       -0.451497    2.272478    5.205748
C        0.043254    1.249814    4.204554
C        0.866146    0.225686    4.711825
C        1.474792   -0.854190    4.043411
C        2.309073   -1.787840    4.895057
C       -1.153420    2.443000    2.526935
C       -0.580568    3.645305    2.069014
C       -1.421611    4.669607    1.627402
C       -2.811429    4.535356    1.617423
C       -3.353072    3.324594    2.053800
C       -2.551553    2.272886    2.503990
C        2.026938   -2.214706    2.169342
C        3.324010   -2.066922    1.640732
C        3.937149   -3.166958    1.036120
C        3.301018   -4.405399    0.930933
C        2.006149   -4.518852    1.440936
C        1.353513   -3.446429    2.053823
C       -2.910744   -1.633450   -4.625537
C       -1.787594   -0.919126   -3.903502
C       -0.866714   -0.224767   -4.711707
C        0.267654    0.524550   -4.343996
C        1.054339    1.153213   -5.474796
C       -2.717681   -1.710483   -1.859458
C       -2.498818   -3.065566   -1.543988
C       -3.462623   -3.750682   -0.800214
C       -4.628773   -3.130542   -0.347289
C       -4.812797   -1.781699   -0.657159
C       -3.876664   -1.056407   -1.398236
C        1.842148    1.481499   -2.836145
C        3.099119    0.851782   -2.747026
C        4.222522    1.624290   -2.442594
C        4.137272    2.999187   -2.214790
C        2.876406    3.594912   -2.284961
C        1.725370    2.862707   -2.586132
H       -0.128592    3.280244    4.925040
H       -0.084060    2.056042    6.210196
H       -1.545734    2.295866    5.231378
H        1.060626    0.276449    5.776732
H        1.928373   -2.812680    4.836759
H        2.312480   -1.476247    5.940833
H        3.343284   -1.822890    4.537496
H       -0.974270    5.598783    1.278002
H       -4.433460    3.189701    2.041531
H        4.941412   -3.048631    0.632423
H        1.482878   -5.470051    1.357655
H       -2.897483   -2.705286   -4.402901
H       -2.836645   -1.501087   -5.706148
H       -3.885983   -1.262481   -4.294014
H       -1.060300   -0.274135   -5.776831
H        1.102997    2.240656   -5.357878
H        0.608053    0.926422   -6.444401
H        2.089657    0.797077   -5.474587
H       -3.293782   -4.800969   -0.567912
H       -5.711889   -1.274102   -0.311366
H        5.192299    1.133391   -2.378668
H        2.781435    4.663121   -2.096745
C        0.914658    3.816549    2.033931
H        1.184224    4.828662    1.720012
H        1.375762    3.628702    3.009274
H        1.378283    3.115134    1.328654
C       -3.171899    0.971143    2.936524
H       -2.871811    0.148663    2.274892
H       -2.867625    0.684069    3.948564
H       -4.263380    1.032788    2.914750
C       -3.698745    5.668077    1.170938
H       -4.632015    5.298685    0.734857
H       -3.969042    6.318222    2.012675
H       -3.202952    6.295352    0.423769
C        4.030963   -0.739351    1.704564
H        4.087509   -0.348804    2.726045
H        5.049510   -0.820779    1.315269
H        3.506909    0.018626    1.108959
C       -0.055259   -3.600797    2.561695
H       -0.394832   -4.635293    2.461358
H       -0.150227   -3.311933    3.613730
H       -0.751886   -2.966633    1.998839
C        3.997528   -5.586979    0.307753
H        4.716560   -5.272306   -0.454829
H        4.552418   -6.163822    1.058525
H        3.284351   -6.270576   -0.163085
C        0.379773    3.536916   -2.618533
H       -0.268387    3.166926   -1.814020
H        0.482005    4.617926   -2.489819
H       -0.152589    3.354664   -3.557897
C        3.228551   -0.633824   -2.953245
H        4.277047   -0.942247   -2.920149
H        2.693738   -1.190720   -2.173451
H        2.808831   -0.957212   -3.911616
C        5.368711    3.817098   -1.924547
H        5.136046    4.684107   -1.298659
H        6.131376    3.224825   -1.409608
H        5.822154    4.196599   -2.849025
C       -4.096620    0.405240   -1.683446
H       -5.075158    0.730642   -1.319897
H       -3.336142    1.023284   -1.189761
H       -4.037718    0.632915   -2.752947
C       -1.239954   -3.761929   -1.987345
H       -0.354680   -3.319616   -1.512993
H       -1.265069   -4.821513   -1.718693
H       -1.084092   -3.688636   -3.068836
C       -5.638979   -3.883533    0.478801
H       -5.656271   -4.946691    0.219768
H       -5.409795   -3.814340    1.549701
H       -6.648715   -3.485956    0.337536
20
2a.log
C        0.658756   -1.177523   -0.000232
C        0.005358    0.065058   -0.000118
C        0.803547    1.217527    0.000206
H        0.339924    2.198680    0.000412
C        2.195648    1.132845    0.000231
C        2.826481   -0.108281   -0.000011
C        2.047362   -1.265094   -0.000217
H        2.523523   -2.242374   -0.000363
C       -1.502772    0.141518   -0.000034
H       -1.800127    2.111213   -0.885969
C       -2.102692    1.539237   -0.000505
H       -1.800313    2.111673    0.884725
H       -3.193710    1.474611   -0.000577
C       -2.276671   -0.985649   -0.647194
H       -2.552912   -1.441946   -1.586222
C       -2.276591   -0.985130    0.647907
H       -2.551922   -1.440492    1.587657
H        0.066926   -2.088418   -0.000366
H        2.787115    2.044892    0.000454
H        3.910938   -0.174885    0.000048
26
2b.log
C        0.806567   -1.429332   -0.000168
C        1.196637   -0.059442   -0.000083
C        0.197591    0.895723    0.000051
H        0.447923    1.952423    0.000145
C       -1.177933    0.547811    0.000048
C       -1.549089   -0.831368   -0.000088
C       -0.514136   -1.801395   -0.000193
H       -0.783321   -2.855370   -0.000305
C       -2.923808   -1.176933   -0.000091
H       -3.199564   -2.229030   -0.000193
C       -3.894471   -0.201784    0.000031
H       -4.945340   -0.477918    0.000028
C       -3.529324    1.164445    0.000183
H       -4.303246    1.927240    0.000296
C       -2.202854    1.529304    0.000183
H       -1.921574    2.579933    0.000299
C        2.658310    0.310540   -0.000097
H        2.559572    2.299376    0.884725
C        2.970061    1.799048   -0.000591
H        2.559335    2.298843   -0.886103
H        4.052137    1.952232   -0.000774
C        3.642396   -0.640016    0.647889
H        4.011084   -1.024114    1.587473
C        3.642490   -0.640582   -0.646928
H        4.011039   -1.025462   -1.586248
H        1.577328   -2.194274   -0.000218
27
2c.log
C       -0.000021    2.410251    0.647396
C       -0.000046    2.410426   -0.647114
H        0.011742    2.941557   -1.587040
C        0.000072    1.042023    0.000074
H       -0.011841    2.941025    1.587531
C       -1.283608    0.246447    0.037326
C       -1.390886   -0.910744    0.821014
C       -2.413300    0.673131   -0.668778
C       -2.590185   -1.615228    0.895223
C       -3.613011   -0.032379   -0.602482
C       -3.706895   -1.180692    0.181814
H       -0.524390   -1.261468    1.374985
H       -2.352014    1.575146   -1.273352
H       -2.652301   -2.507067    1.513469
H       -4.475134    0.315527   -1.165641
H       -4.641546   -1.732043    0.237121
C        1.283656    0.246391   -0.037322
C        2.413635    0.673435    0.668123
C        1.390616   -0.911216   -0.820444
C        3.613297   -0.032151    0.601766
C        2.589858   -1.615787   -0.894689
C        3.706840   -1.180912   -0.181910
H        2.352605    1.575791    1.272212
H        0.523923   -1.262173   -1.373947
H        4.475648    0.316037    1.164401
H        2.651726   -2.507960   -1.512478
H        4.641444   -1.732340   -0.237243
166
Int-1_1a2a.log
Mg       -0.184295   -0.346563   -0.525801
Mg        2.646425    0.415980    0.292839
N       -1.755034    0.658396   -1.545332
N       -1.393968   -2.073769   -0.297282
N        4.550781   -0.494557    0.124114
N        3.491309    2.100002    1.266255
C       -4.051016    0.968084   -2.425620
C       -2.967933    0.141897   -1.757251
C       -3.369332   -1.151727   -1.372392
C       -2.657679   -2.173081   -0.719287
C       -3.420726   -3.465660   -0.515237
C       -1.552905    2.006249   -1.985859
C       -2.006571    3.083413   -1.189396
C       -1.829612    4.386487   -1.663114
C       -1.233747    4.631802   -2.894420
C       -0.772324    3.566406   -3.659034
C       -0.906926    2.244648   -3.221948
C       -0.826278   -3.243683    0.306393
C       -0.891603   -3.420510    1.707056
C       -0.302150   -4.557888    2.268231
C        0.333427   -5.507167    1.477160
C        0.379497   -5.330524    0.098685
C       -0.202714   -4.215841   -0.510895
C        6.999308   -0.682720    0.376089
C        5.691670    0.063389    0.543285
C        5.792458    1.320469    1.159655
C        4.799536    2.259120    1.490092
C        5.321859    3.540076    2.113915
C        4.649167   -1.810962   -0.433939
C        4.587281   -2.936024    0.422290
C        4.645495   -4.212924   -0.142494
C        4.786609   -4.390907   -1.514480
C        4.870848   -3.279223   -2.343766
C        4.807866   -1.980602   -1.828082
C        2.645872    3.190736    1.647974
C        1.947225    3.132923    2.877361
C        1.176626    4.236279    3.257963
C        1.068544    5.358670    2.444538
C        1.724890    5.385382    1.219902
C        2.523987    4.317486    0.801596
H       -4.492509    1.666650   -1.706561
H       -4.851662    0.327170   -2.799195
H       -3.661158    1.569173   -3.248996
H       -4.382708   -1.413025   -1.653908
H       -2.959727   -4.280810   -1.081945
H       -4.458244   -3.365755   -0.837360
H       -3.404952   -3.773388    0.533733
H       -2.175013    5.223272   -1.062668
H       -0.295912    3.767373   -4.613717
H       -0.348156   -4.704063    3.344566
H        0.868105   -6.079542   -0.518342
H        6.999362   -1.604381    0.966627
H        7.844664   -0.070189    0.692948
H        7.152594   -0.984088   -0.663586
H        6.800514    1.616948    1.423374
H        5.366904    4.336396    1.363063
H        6.330224    3.394550    2.505859
H        4.676285    3.900991    2.916702
H        4.590808   -5.083989    0.504653
H        4.994613   -3.420065   -3.414748
H        0.648498    4.217653    4.206351
H        1.624106    6.257938    0.580605
C       -2.662440    2.849949    0.164619
C       -0.398802    1.096465   -4.084826
H       -0.124891    0.280598   -3.402433
H       -3.027653    1.818363    0.183869
C       -1.604598   -2.425329    2.610845
H       -2.110461   -1.700275    1.964873
C       -0.165180   -4.072277   -2.025993
H       -0.913298   -3.322617   -2.302949
C        3.226634    4.377852   -0.547901
H        4.042697    3.648691   -0.530613
C        2.051531    1.917572    3.790473
H        2.199177    1.043216    3.142142
C        4.939381   -0.795264   -2.773403
H        4.986816    0.109763   -2.158817
C        4.469661   -2.776837    1.931767
H        4.746341   -1.746042    2.175052
C       -6.533185    0.204306    2.417610
H       -6.488073    0.934462    3.212187
C       -7.416991   -0.798444    1.712958
C       -8.514401   -0.280446    0.814914
C       -5.989441   -0.394838    1.405764
C       -9.687647   -1.012483    0.583636
C       -8.390103    0.964119    0.176961
C      -10.693141   -0.523422   -0.250035
H       -5.159679   -0.541074    0.726705
C       -9.391716    1.454854   -0.654828
C      -10.552077    0.712786   -0.874706
H       -9.826317   -1.978856    1.057515
H       -7.492939    1.554871    0.338034
H      -11.591022   -1.115205   -0.409281
H       -9.265582    2.422766   -1.133541
H      -11.335204    1.094587   -1.523908
H        0.782981   -6.386202    1.931549
H       -1.122091    5.650991   -3.254956
H        0.467240    6.206627    2.761800
H        4.840589   -5.392200   -1.933760
C        6.227000   -0.854456   -3.608314
H        6.329171    0.052397   -4.214494
H        7.118012   -0.939352   -2.978472
H        6.225298   -1.708494   -4.294425
C        3.715638   -0.670063   -3.689450
H        3.601406   -1.558364   -4.320929
H        2.795572   -0.554917   -3.107371
H        3.813077    0.199513   -4.348396
C        5.421230   -3.697650    2.707164
H        5.144815   -4.752717    2.605501
H        6.457235   -3.591964    2.368778
H        5.388764   -3.457776    3.775468
C        3.023538   -2.985581    2.395970
H        2.682441   -4.002462    2.180198
H        2.932020   -2.816752    3.475183
H        2.334300   -2.305173    1.884157
C        2.269684    3.963433   -1.672964
H        1.422524    4.652026   -1.744036
H        2.785711    3.959230   -2.640227
H        1.854377    2.964257   -1.501835
C        3.845883    5.748465   -0.850438
H        4.449074    5.694675   -1.763063
H        3.081874    6.515778   -1.016181
H        4.492329    6.094546   -0.037176
C        0.782397    1.669102    4.612006
H       -0.112596    1.663627    3.983262
H        0.849995    0.700771    5.117713
H        0.645331    2.427119    5.391370
C        3.267490    1.994082    4.727140
H        3.216775    2.891562    5.354398
H        3.293700    1.122290    5.390748
H        4.208951    2.017225    4.173958
C       -0.610274   -1.651094    3.485182
H       -0.052833   -2.327434    4.142965
H        0.117177   -1.108425    2.872467
H       -1.133822   -0.924548    4.115948
C       -2.677902   -3.091965    3.483555
H       -3.232432   -2.334390    4.047919
H       -3.397691   -3.657073    2.883166
H       -2.237747   -3.784349    4.209508
C        1.199277   -3.554326   -2.495361
H        1.455725   -2.604032   -2.014533
H        1.997102   -4.260205   -2.245927
H        1.206195   -3.401142   -3.580720
C       -0.529268   -5.369963   -2.759565
H       -1.485436   -5.778388   -2.416228
H       -0.608729   -5.183481   -3.836005
H        0.231545   -6.145985   -2.622336
C       -3.867117    3.764217    0.421763
H       -4.382860    3.456383    1.337494
H       -3.567353    4.808939    0.558273
H       -4.588754    3.731058   -0.401172
C       -1.633987    2.988923    1.294206
H       -1.220755    4.001252    1.329339
H       -2.093585    2.775723    2.266428
H       -0.789218    2.304878    1.157519
C       -1.484749    0.551103   -5.025548
H       -1.853312    1.341126   -5.689981
H       -1.079936   -0.252070   -5.651703
H       -2.336260    0.144618   -4.475286
C        0.851641    1.457758   -4.893063
H        1.266184    0.558799   -5.359971
H        0.626024    2.162088   -5.701561
H        1.626516    1.902726   -4.262327
C       -7.673235   -2.144259    2.374169
H       -8.566832   -2.121658    3.009782
H       -7.812045   -2.942237    1.634537
H       -6.821732   -2.416168    3.002920
172
Int-1_1a2b.log
Mg        2.367389   -1.094147    0.820986
Mg        2.101224    1.404673   -0.735023
N        3.688724   -2.739853    0.855790
N        1.354944   -1.793607    2.524047
N        2.621603    3.432902   -0.472420
N        1.462782    1.758985   -2.705411
C        4.996762   -4.478541    2.031752
C        3.887881   -3.446907    1.975464
C        3.097270   -3.362274    3.135278
C        1.874840   -2.697078    3.354068
C        1.141752   -3.073309    4.624089
C        4.401008   -3.172228   -0.310730
C        3.897185   -4.263644   -1.063181
C        4.610758   -4.701272   -2.182116
C        5.799399   -4.093200   -2.567463
C        6.270707   -3.007169   -1.842351
C        5.586594   -2.520968   -0.722512
C        0.067711   -1.240379    2.815878
C       -1.071051   -1.752171    2.148851
C       -2.315792   -1.159796    2.386567
C       -2.449326   -0.082245    3.253233
C       -1.326213    0.410543    3.906676
C       -0.061456   -0.153067    3.712947
C        3.436777    5.614254   -1.304647
C        2.857636    4.230660   -1.521458
C        2.553657    3.917553   -2.858539
C        1.814718    2.844460   -3.394033
C        1.407641    2.986395   -4.845072
C        2.722456    4.032728    0.825798
C        1.631841    4.789894    1.323780
C        1.745126    5.396533    2.577476
C        2.900799    5.275595    3.339636
C        3.953414    4.509805    2.856995
C        3.885038    3.870484    1.613999
C        0.642452    0.772038   -3.339298
C       -0.749928    0.765364   -3.086391
C       -1.534294   -0.245081   -3.652174
C       -0.973643   -1.236146   -4.447698
C        0.393710   -1.218009   -4.694985
C        1.220628   -0.225172   -4.160793
H        5.908371   -4.117126    1.551429
H        4.704529   -5.389750    1.499935
H        5.219949   -4.749790    3.065328
H        3.412495   -4.008905    3.946002
H        1.207365   -2.268180    5.362584
H        1.562359   -3.976983    5.068050
H        0.078251   -3.234603    4.430355
H        4.228669   -5.539053   -2.760119
H        7.195122   -2.523650   -2.148495
H       -3.196866   -1.554307    1.886417
H       -1.431992    1.251539    4.587233
H        2.666248    6.303463   -0.944245
H        3.837255    6.016103   -2.237264
H        4.225571    5.607211   -0.549563
H        2.821189    4.685661   -3.574807
H        1.950863    2.274888   -5.474167
H        1.608839    3.993100   -5.214477
H        0.344132    2.768016   -4.974479
H        0.911672    5.979360    2.961639
H        4.854523    4.405764    3.456378
H       -2.605816   -0.250691   -3.467931
H        0.832257   -1.991983   -5.319708
C        2.585888   -4.955291   -0.714158
C        6.154387   -1.314209    0.008649
H        5.442367   -1.040033    0.795169
H        2.250005   -4.567987    0.252335
C       -0.990186   -2.953728    1.217620
H        0.068667   -3.208951    1.101734
C        1.128521    0.432415    4.459446
H        1.984617   -0.229855    4.294592
C        2.711070   -0.265696   -4.465061
H        3.154503    0.660607   -4.085496
C       -1.425673    1.842505   -2.249672
H       -0.639332    2.497325   -1.859344
C        5.070228    3.031690    1.161544
H        4.796731    2.560934    0.210576
C        0.326129    4.937441    0.553939
H        0.476760    4.516150   -0.444444
C       -6.453927   -2.021955    0.172353
H       -6.218410   -2.977593   -0.272227
C       -7.491869   -1.241637    0.950120
C       -6.158405   -0.781401    0.399893
H       -5.492989    0.061613    0.286535
C       -7.624417   -1.485112    2.445218
H       -7.946142   -0.580981    2.975929
H       -8.351731   -2.276179    2.663840
H       -6.660856   -1.792222    2.859335
C       -1.552729   -2.649377   -0.176411
H       -2.617280   -2.394449   -0.134828
H       -1.029835   -1.812657   -0.648886
H       -1.449509   -3.521597   -0.830345
C       -1.691707   -4.177547    1.826847
H       -1.268669   -4.442519    2.800681
H       -2.761740   -3.989434    1.970188
H       -1.591215   -5.047661    1.168322
C        1.502510    1.812589    3.907454
H        1.732539    1.768003    2.838576
H        0.682253    2.525894    4.039573
H        2.379707    2.216682    4.422635
C        0.887606    0.519006    5.974235
H        0.111783    1.253365    6.216836
H        0.573750   -0.439688    6.399372
H        1.803429    0.834128    6.485986
C        7.497717   -1.626313    0.684899
H        7.409241   -2.443928    1.406388
H        8.256067   -1.913696   -0.052004
H        7.873361   -0.747621    1.221220
C        6.297318   -0.113889   -0.937432
H        7.003796   -0.321262   -1.748358
H        5.335661    0.145633   -1.391369
H        6.668220    0.763613   -0.398099
C        2.731200   -6.477528   -0.576898
H        2.992013   -6.948533   -1.531019
H        3.504106   -6.751468    0.147749
H        1.786382   -6.920029   -0.242911
C        1.504759   -4.617129   -1.751604
H        1.343315   -3.537806   -1.830207
H        1.787144   -4.981056   -2.745986
H        0.551406   -5.086351   -1.484097
C        3.003982   -0.343255   -5.971079
H        2.678687   -1.299423   -6.395299
H        2.501947    0.450721   -6.533178
H        4.080942   -0.257898   -6.152046
C        3.388676   -1.432485   -3.737871
H        3.233633   -1.374188   -2.656236
H        2.989142   -2.393860   -4.077395
H        4.467499   -1.437663   -3.922610
C       -2.362564    2.709967   -3.104048
H       -1.831211    3.175269   -3.939964
H       -3.182764    2.115925   -3.522634
H       -2.805742    3.509613   -2.500006
C       -2.179493    1.252607   -1.051032
H       -2.983427    0.582088   -1.374495
H       -1.514124    0.679435   -0.398429
H       -2.633073    2.049461   -0.452227
C       -0.793239    4.134450    1.233223
H       -0.534839    3.074640    1.319166
H       -0.987215    4.509230    2.244567
H       -1.726446    4.213796    0.664483
C       -0.101976    6.401326    0.378283
H       -0.347206    6.871019    1.337147
H        0.681437    7.003209   -0.092463
H       -0.995909    6.461996   -0.251958
C        5.371366    1.915631    2.171380
H        5.653620    2.321581    3.148747
H        4.497928    1.272123    2.317097
H        6.201355    1.291553    1.824836
C        6.323580    3.884645    0.915270
H        6.148610    4.655064    0.158470
H        6.648716    4.387680    1.832818
H        7.153949    3.259214    0.568643
H       -3.423858    0.367345    3.423997
H        6.348608   -4.457577   -3.431435
H        2.976312    5.767260    4.305761
H       -1.598344   -2.015266   -4.876180
C       -8.747831   -0.810659    0.235627
C       -8.721759   -0.558660   -1.165988
C       -9.949492   -0.645886    0.898464
C       -9.845745   -0.164623   -1.847251
H       -7.786841   -0.682649   -1.704269
C      -11.131334   -0.239779    0.226614
H      -10.016637   -0.826746    1.967128
C      -11.085000    0.008316   -1.179171
H       -9.796789    0.021090   -2.917959
C      -12.364549   -0.070736    0.908117
C      -12.266736    0.414180   -1.848554
C      -13.495846    0.324288    0.232295
H      -12.401268   -0.259363    1.978629
C      -13.447573    0.569427   -1.159654
H      -12.224459    0.601489   -2.919099
H      -14.433204    0.449649    0.767509
H      -14.347531    0.881010   -1.682684
173
Int-1_1a2c.log
Mg       -2.930841    0.664534   -0.291910
N        1.249582   -0.033930    1.916654
N        0.656802   -2.459244    0.206595
Mg       -0.327237   -0.626540    0.620809
N       -4.948298    0.037506   -0.432167
N       -3.432644    2.585096   -1.036024
C        3.460952   -0.209317    3.022480
C        2.352517   -0.751913    2.139654
C        2.613166   -2.018415    1.580769
C        1.842810   -2.810622    0.712134
C        2.439134   -4.159897    0.367152
C        1.184563    1.247245    2.554300
C        1.862760    2.351317    1.987474
C        1.809151    3.580685    2.650498
C        1.119402    3.725041    3.848248
C        0.440484    2.637531    4.386058
C        0.445533    1.390729    3.752396
C        0.002587   -3.427715   -0.623777
C        0.188404   -3.401318   -2.024654
C       -0.481566   -4.345909   -2.808865
C       -1.313622   -5.300569   -2.236908
C       -1.481815   -5.323909   -0.856811
C       -0.826912   -4.407772   -0.029240
C       -7.358116    0.258227   -0.919623
C       -5.950931    0.815247   -0.854935
C       -5.813490    2.149411   -1.269003
C       -4.674303    2.969437   -1.347385
C       -4.949092    4.394471   -1.791100
C       -5.284880   -1.313858   -0.093797
C       -5.286646   -2.305000   -1.103849
C       -5.579774   -3.624331   -0.748593
C       -5.888759   -3.968280    0.562989
C       -5.906776   -2.983347    1.542887
C       -5.612538   -1.650094    1.239220
C       -2.413419    3.584570   -1.145311
C       -1.591481    3.618379   -2.296536
C       -0.644304    4.641367   -2.408390
C       -0.484479    5.592021   -1.406581
C       -1.268520    5.522102   -0.261160
C       -2.243718    4.532381   -0.109076
H        4.073923    0.507386    2.465099
H        4.117378   -1.014265    3.358077
H        3.071289    0.320137    3.893669
H        3.544745   -2.470165    1.901078
H        3.445896   -4.261210    0.775195
H        2.479165   -4.311397   -0.714693
H        1.820851   -4.969231    0.768338
H        2.327292    4.436617    2.227703
H       -0.106521    2.762240    5.315504
H       -0.342711   -4.335622   -3.887160
H       -2.126924   -6.076240   -0.411282
H       -7.417842   -0.568489   -1.634467
H       -8.071700    1.026788   -1.220135
H       -7.666013   -0.149059    0.047315
H       -6.737129    2.628415   -1.570826
H       -4.976533    5.062884   -0.923555
H       -5.915738    4.461824   -2.293801
H       -4.173521    4.776196   -2.457586
H       -5.576962   -4.394726   -1.514733
H       -6.160969   -3.251812    2.565351
H       -0.017141    4.694796   -3.293011
H       -1.128262    6.258103    0.525370
C        2.628328    2.228005    0.677185
C       -0.301641    0.214098    4.367844
H       -0.624489   -0.428931    3.537681
H        2.861137    1.169103    0.526779
C        1.113421   -2.396419   -2.695787
H        1.623161   -1.840303   -1.902045
C       -1.009970   -4.484009    1.480118
H       -0.214853   -3.886780    1.937752
C       -3.085527    4.480664    1.158835
H       -3.994200    3.914407    0.931648
C       -1.748451    2.591397   -3.411150
H       -2.088389    1.659108   -2.940063
C       -5.677577   -0.601337    2.339878
H       -5.545605    0.377529    1.867182
C       -4.985730   -1.956058   -2.554721
H       -5.098283   -0.872401   -2.661021
H        4.769452   -1.570520   -0.194823
C        7.085008    0.232556   -1.927223
C        5.914763    0.684226   -2.547925
C        8.302546    0.809599   -2.313730
C        5.952991    1.684924   -3.517139
C        8.345623    1.805347   -3.287019
C        7.170688    2.250326   -3.891887
C        7.040357   -0.886607   -0.913578
H        4.962568    0.236500   -2.273101
H        9.223632    0.474966   -1.844547
H        5.029458    2.022338   -3.980571
H        9.302051    2.234576   -3.574307
H        7.204109    3.029196   -4.648754
C        8.001872   -0.783879    0.246824
C        6.609991   -2.254345   -1.394087
C        8.232901    0.442543    0.885478
C        8.645510   -1.920283    0.748118
C        9.078580    0.526248    1.989123
H        6.905032   -3.118091   -1.970953
C        5.734346   -1.619898   -0.681719
C        9.497302   -1.839956    1.847951
C        9.716971   -0.614630    2.474756
H        7.746001    1.338581    0.510360
H        8.469944   -2.882311    0.272105
H        9.238953    1.486885    2.471822
H        9.991032   -2.736304    2.214440
H       10.379214   -0.548820    3.333680
H       -1.823009   -6.028597   -2.862815
H        1.105007    4.684210    4.359152
H        0.255590    6.380446   -1.515670
H       -6.123837   -4.998409    0.817717
C       -7.035982   -0.588431    3.055967
H       -7.075924    0.232401    3.780463
H       -7.865453   -0.457521    2.353998
H       -7.212824   -1.519176    3.606045
C       -4.541199   -0.783229    3.353719
H       -4.605140   -1.758892    3.848604
H       -3.562521   -0.720476    2.866653
H       -4.586274   -0.010279    4.128531
C       -5.957740   -2.612725   -3.543812
H       -5.833311   -3.700432   -3.580835
H       -7.002070   -2.406632   -3.287090
H       -5.777480   -2.233509   -4.555512
C       -3.536653   -2.304624   -2.913795
H       -3.357558   -3.380720   -2.831036
H       -3.304155   -1.998079   -3.940196
H       -2.825601   -1.812879   -2.240822
C       -2.344971    3.723286    2.268595
H       -1.415489    4.231547    2.541621
H       -2.967419    3.646261    3.167833
H       -2.072905    2.709763    1.953182
C       -3.524271    5.863977    1.655705
H       -4.236612    5.757504    2.480821
H       -2.680502    6.450451    2.035139
H       -4.006450    6.448557    0.865194
C       -0.435274    2.284529   -4.138292
H        0.368440    2.041863   -3.437195
H       -0.572121    1.430921   -4.809564
H       -0.104052    3.126589   -4.756364
C       -2.822901    2.997953   -4.431854
H       -2.577213    3.963711   -4.888437
H       -2.888210    2.254531   -5.234459
H       -3.811391    3.078619   -3.974354
C        0.325409   -1.385258   -3.538080
H       -0.225755   -1.885230   -4.342471
H       -0.400358   -0.839919   -2.926052
H        1.000636   -0.655461   -3.997779
C        2.193074   -3.077099   -3.549948
H        2.890390   -2.331923   -3.947978
H        2.772717   -3.802987   -2.971268
H        1.757715   -3.607643   -4.403809
C       -2.349199   -3.868339    1.902329
H       -2.444261   -2.833788    1.555088
H       -3.190638   -4.423272    1.476808
H       -2.454444   -3.874160    2.993378
C       -0.878764   -5.911852    2.027030
H        0.056636   -6.385769    1.711796
H       -0.898019   -5.898395    3.122151
H       -1.702980   -6.553871    1.697848
C        3.958959    2.991430    0.674890
H        4.531004    2.746744   -0.226006
H        3.808146    4.076470    0.675463
H        4.574107    2.741162    1.545552
C        1.754465    2.672011   -0.502687
H        1.471957    3.724761   -0.410053
H        2.290584    2.546833   -1.450662
H        0.823989    2.095939   -0.555932
C        0.599730   -0.638970    5.274288
H        1.013135   -0.033038    6.088769
H        0.025148   -1.457113    5.723253
H        1.432182   -1.082284    4.723534
C       -1.558084    0.633024    5.137905
H       -2.140165   -0.252680    5.411153
H       -1.310789    1.152488    6.070503
H       -2.197456    1.291015    4.542609
136
Int-1_1b2b.log
Mg        0.807057    0.094530    0.686648
Mg        3.343977   -0.008584   -0.650723
N       -0.258045   -1.238831    1.869811
N       -0.694092    1.520710    0.851587
N        5.294962    0.480063   -0.151233
N        3.916559   -0.627085   -2.543586
C       -2.101987   -2.062862    3.273085
C       -1.449643   -1.000137    2.414125
C       -2.171504    0.200359    2.247528
C       -1.825816    1.368932    1.536586
C       -2.829669    2.501725    1.577489
C        0.378133   -2.493185    2.108171
C        0.185509   -3.559522    1.208490
C        0.863450   -4.760780    1.429861
C        1.732907   -4.934002    2.508601
C        1.926318   -3.852644    3.370390
C        1.270354   -2.632638    3.188791
C       -0.445727    2.755071    0.180853
C       -0.813861    2.907832   -1.169653
C       -0.506804    4.104542   -1.822063
C        0.162212    5.148672   -1.180596
C        0.538462    4.961633    0.151052
C        0.252037    3.783223    0.844159
C        7.724251    0.718222   -0.452635
C        6.349502    0.327194   -0.952625
C        6.282771   -0.183005   -2.263601
C        5.167528   -0.620054   -3.004358
C        5.443118   -1.105665   -4.411785
C        5.484943    1.017486    1.155900
C        5.370874    2.405313    1.366920
C        5.500842    2.904713    2.665136
C        5.731318    2.070599    3.760846
C        5.816158    0.696420    3.527986
C        5.692452    0.151979    2.247471
C        2.864584   -1.087397   -3.388894
C        2.156226   -0.170148   -4.189362
C        1.092622   -0.632699   -4.968168
C        0.703674   -1.973716   -4.970343
C        1.405045   -2.857564   -4.147802
C        2.474895   -2.440387   -3.352130
H       -2.233823   -2.992617    2.710506
H       -3.075908   -1.735985    3.640974
H       -1.469134   -2.309631    4.131688
H       -3.118650    0.244891    2.773120
H       -2.385708    3.398367    2.021944
H       -3.715578    2.229690    2.153419
H       -3.142186    2.782015    0.566547
H        0.707974   -5.583811    0.734252
H        2.611660   -3.957159    4.209922
H       -0.797695    4.220157   -2.864872
H        1.074983    5.754929    0.668986
H        7.752220    1.777270   -0.176501
H        8.489507    0.535153   -1.208657
H        7.984185    0.157584    0.451093
H        7.232297   -0.244274   -2.782276
H        5.111310   -2.141177   -4.539096
H        6.506064   -1.048000   -4.651654
H        4.886839   -0.511893   -5.144411
H        5.415469    3.978684    2.822611
H        5.980655    0.023502    4.368021
H        0.551646    0.079369   -5.589311
H        1.111104   -3.905587   -4.120032
C       -0.716439   -3.401933    0.013720
H       -0.795593   -4.340695   -0.541233
H       -1.727411   -3.087382    0.292994
C        1.534648   -1.478959    4.119201
H        2.030572   -0.652551    3.594027
H        0.612857   -1.070153    4.546045
H        2.184729   -1.783832    4.943781
C        2.423242   -6.251608    2.746929
H       -0.331159   -2.639886   -0.675417
H        3.384404   -6.115226    3.251953
H        1.815148   -6.911131    3.378942
H        2.608085   -6.783152    1.808380
C       -1.505820    1.793208   -1.907909
H       -2.405189    1.446660   -1.388446
H       -1.796056    2.112782   -2.912527
H       -0.849265    0.920303   -2.014632
C        0.702595    3.607840    2.269851
H        1.181701    4.517334    2.642193
H       -0.128212    3.363106    2.940203
H        1.427811    2.789247    2.359326
C        0.449583    6.443525   -1.894933
H       -0.366190    7.164297   -1.756414
H        1.363874    6.913962   -1.520258
H        0.566591    6.289982   -2.972049
C        3.181469   -3.417844   -2.451124
H        3.010467   -3.176685   -1.394055
H        2.819920   -4.435835   -2.620264
H        4.265846   -3.411852   -2.602138
C        2.522068    1.290211   -4.187860
H        2.336241    1.744058   -3.205908
H        3.581595    1.452295   -4.411582
H        1.930781    1.841365   -4.924205
C       -0.421384   -2.455804   -5.848698
H       -1.160520   -1.667733   -6.022613
H       -0.051037   -2.775370   -6.831003
H       -0.938831   -3.311657   -5.404336
C        5.757703   -1.337917    2.042074
H        5.993632   -1.850947    2.978393
H        4.799212   -1.730920    1.680058
H        6.511420   -1.621026    1.299793
C        5.091315    3.334976    0.216286
H        4.112442    3.127052   -0.233658
H        5.089398    4.376788    0.548143
H        5.830349    3.235337   -0.585799
C        5.904673    2.636314    5.146311
H        5.351709    3.572576    5.269325
H        5.556418    1.936213    5.911984
H        6.959333    2.851783    5.359607
C       -5.096843   -1.560150   -1.401906
H       -4.900673   -1.677202   -2.457491
C       -6.136612   -1.712559   -0.314876
C       -4.714306   -1.195182   -0.219263
H       -3.966908   -0.784190    0.447707
C       -6.446673   -3.104712    0.213518
H       -6.736470   -3.082765    1.271126
H       -7.262965   -3.578571   -0.345167
H       -5.563530   -3.741865    0.121331
C       -7.267317   -0.717357   -0.255752
C       -8.508640   -1.044549    0.257183
C       -7.076870    0.609879   -0.736714
C       -9.572323   -0.107287    0.313933
H       -8.700373   -2.044575    0.634689
C       -8.083319    1.541634   -0.697236
H       -6.108604    0.885206   -1.143833
C      -10.846047   -0.444573    0.841008
C       -9.361263    1.218766   -0.172974
H       -7.909347    2.547958   -1.072060
C      -11.860503    0.483725    0.884386
H      -11.008305   -1.454040    1.212021
C      -10.425193    2.153611   -0.115362
C      -11.649131    1.796077    0.401734
H      -12.830608    0.210667    1.290857
H      -10.257543    3.161624   -0.487973
H      -12.457781    2.520758    0.441038
137
Int-1_1b2c.log
Mg        1.920213    0.018229    1.411654
Mg        1.796830   -0.172494   -1.457530
N        2.784308   -1.177491    2.871168
N        1.276250    1.387099    2.831144
N        3.071557    0.567589   -2.917989
N        0.585034   -1.072977   -2.880603
C        3.456655   -1.875175    5.132274
C        2.784668   -0.910905    4.177461
C        2.192028    0.228712    4.754380
C        1.495560    1.288919    4.142666
C        0.976269    2.371489    5.065511
C        3.421757   -2.364271    2.403978
C        2.673889   -3.547217    2.246183
C        3.304995   -4.683225    1.733319
C        4.651425   -4.680143    1.363792
C        5.364216   -3.487994    1.507072
C        4.775092   -2.327599    2.015092
C        0.541449    2.503715    2.333693
C       -0.855519    2.413674    2.190566
C       -1.554202    3.500267    1.656006
C       -0.906804    4.667916    1.250658
C        0.483633    4.722696    1.379778
C        1.222037    3.662036    1.907674
C        3.947658    0.955621   -5.183613
C        2.935506    0.360411   -4.227530
C        1.894605   -0.390873   -4.806399
C        0.812516   -1.052942   -4.195170
C       -0.134884   -1.783468   -5.123885
C        4.172526    1.341256   -2.446815
C        4.024662    2.728318   -2.253541
C        5.099217    3.457724   -1.738333
C        6.311606    2.853262   -1.400259
C        6.424051    1.472832   -1.578380
C        5.376693    0.703134   -2.090517
C       -0.558824   -1.771992   -2.392517
C       -1.785797   -1.099036   -2.248262
C       -2.887402   -1.799887   -1.745625
C       -2.803121   -3.140356   -1.366831
C       -1.564052   -3.775896   -1.489606
C       -0.439866   -3.118298   -1.990969
H        3.008321   -2.871336    5.059318
H        3.377484   -1.532188    6.165153
H        4.516129   -1.995756    4.884194
H        2.283361    0.299297    5.831903
H        1.392475    3.347029    4.793915
H        1.229485    2.162031    6.106060
H       -0.111125    2.467333    4.982614
H        2.723491   -5.596436    1.617651
H        6.411906   -3.455882    1.212375
H       -2.635637    3.428249    1.553700
H        1.013273    5.618331    1.058580
H        3.980826    2.045611   -5.086101
H        3.711729    0.705486   -6.219233
H        4.956655    0.595681   -4.957930
H        1.930982   -0.470497   -5.886517
H       -0.186277   -2.846938   -4.868752
H        0.178525   -1.689555   -6.164844
H       -1.153989   -1.395158   -5.029532
H        4.981536    4.530677   -1.595573
H        7.354498    0.975622   -1.309013
H       -3.840694   -1.281206   -1.658671
H       -1.469007   -4.818846   -1.191176
C        1.211638   -3.582614    2.602465
H        0.807752   -4.592909    2.493978
H        1.027501   -3.250494    3.629534
C        5.569154   -1.053009    2.121931
H        5.181651   -0.285422    1.439951
H        5.531103   -0.624102    3.128635
H        6.618116   -1.224656    1.865267
C        5.319531   -5.928281    0.848660
H        0.629077   -2.920001    1.949688
H        6.126637   -5.691493    0.148560
H        5.760758   -6.510850    1.667308
H        4.607765   -6.580933    0.333942
C       -1.585474    1.159428    2.590266
H       -1.407897    0.892185    3.637636
H       -2.663475    1.271308    2.446851
H       -1.253001    0.301898    1.991083
C        2.722181    3.748088    2.000533
H        3.072082    4.749630    1.735698
H        3.088901    3.513443    3.005101
H        3.203944    3.038274    1.316032
C       -1.678714    5.839894    0.702169
H       -2.715639    5.568629    0.484662
H       -1.700070    6.672633    1.415832
H       -1.228937    6.220838   -0.221256
C        0.880762   -3.833414   -2.094262
H        1.629203   -3.384645   -1.428887
H        0.777818   -4.885220   -1.813919
H        1.295858   -3.789736   -3.106742
C       -1.913100    0.354369   -2.620376
H       -2.943182    0.699982   -2.498947
H       -1.271597    0.982144   -1.988961
H       -1.611203    0.545659   -3.655615
C       -4.004485   -3.887081   -0.846999
H       -4.890636   -3.247818   -0.807149
H       -4.245340   -4.745748   -1.484481
H       -3.829117   -4.279130    0.161642
C        5.525695   -0.787693   -2.236502
H        6.543906   -1.103692   -1.993664
H        4.842335   -1.321669   -1.563951
H        5.296067   -1.129800   -3.251011
C        2.722410    3.411754   -2.574715
H        1.918187    3.059723   -1.916236
H        2.806990    4.494077   -2.444487
H        2.394486    3.216514   -3.601049
C        7.468709    3.667005   -0.882044
H        7.124909    4.553635   -0.340583
H        8.099082    3.082227   -0.205066
H        8.109467    4.015516   -1.701933
C       -5.176713   -0.438016    1.427892
H       -4.265914   -0.963187    1.181873
C       -6.478061    0.100782    0.871080
C       -6.460582    1.383217    0.073285
C       -5.252268    1.956413   -0.337757
C       -7.651115    2.055461   -0.235031
C       -5.228360    3.159848   -1.041089
C       -7.631097    3.262367   -0.930410
C       -6.419631    3.819318   -1.339270
H       -4.317209    1.454832   -0.099672
H       -8.600782    1.625272    0.071511
H       -4.277071    3.578792   -1.358496
H       -8.566173    3.769455   -1.153903
H       -6.404724    4.758248   -1.885892
C       -7.556602   -0.895913    0.515957
C       -5.951291    0.141378    2.288776
C       -7.923547   -1.116016   -0.819205
C       -8.180385   -1.661821    1.506845
C       -8.881248   -2.072427   -1.149348
H       -6.154526    0.473941    3.295707
C       -9.143967   -2.613998    1.181268
C       -9.498151   -2.824613   -0.150271
H       -7.456579   -0.527898   -1.604558
H       -7.900718   -1.512974    2.547224
H       -9.146423   -2.229716   -2.191634
H       -9.619283   -3.191523    1.969915
H      -10.247783   -3.567921   -0.407390
130
Int-1.log
Mg       -0.717152   -0.837200   -0.953503
Mg       -1.735912    0.973815    1.032285
N       -0.391666   -2.885308   -1.014838
N       -0.020969   -0.607513   -2.894177
N       -3.660244    1.585090    1.502636
N       -0.922844    2.173215    2.518804
C        0.407824   -5.028987   -1.917417
C        0.187405   -3.534664   -2.024713
C        0.616295   -2.923667   -3.219501
C        0.502542   -1.583020   -3.636662
C        1.011594   -1.266313   -5.027268
C       -0.825101   -3.619535    0.128531
C        0.024879   -3.750088    1.243676
C       -0.442253   -4.422021    2.375869
C       -1.728255   -4.961939    2.439465
C       -2.559437   -4.798478    1.329506
C       -2.135974   -4.132724    0.176676
C       -0.122383    0.706636   -3.438609
C        0.907389    1.641414   -3.217726
C        0.761738    2.938563   -3.715729
C       -0.378204    3.341025   -4.414100
C       -1.392026    2.400102   -4.605090
C       -1.290550    1.092334   -4.124827
C       -5.429193    2.787270    2.717304
C       -3.976185    2.433124    2.480660
C       -3.036155    3.044632    3.332882
C       -1.632639    2.936107    3.352528
C       -0.913110    3.756972    4.402418
C       -4.698138    1.035198    0.694346
C       -5.070670    1.679211   -0.501358
C       -6.055428    1.097729   -1.303743
C       -6.671314   -0.108459   -0.964256
C       -6.270179   -0.736272    0.216798
C       -5.289610   -0.192445    1.049992
C        0.498762    2.170405    2.632413
C        1.264177    3.082899    1.877064
C        2.655322    3.049387    1.982500
C        3.315914    2.133640    2.807615
C        2.536425    1.217936    3.516506
C        1.139315    1.213786    3.440900
H        0.999392   -5.273701   -1.029465
H        0.919906   -5.420024   -2.798142
H       -0.545610   -5.555902   -1.806879
H        1.074945   -3.591993   -3.938901
H        0.202249   -0.888516   -5.660618
H        1.441635   -2.148602   -5.504183
H        1.770905   -0.478442   -4.996322
H        0.220524   -4.522954    3.233806
H       -3.572329   -5.196752    1.360097
H        1.565544    3.654384   -3.551388
H       -2.292806    2.690309   -5.143535
H       -5.869253    3.241868    1.823767
H       -5.538621    3.482313    3.551370
H       -6.020204    1.890447    2.929024
H       -3.456408    3.706241    4.081194
H       -0.314753    3.115641    5.057499
H       -1.616843    4.321933    5.015774
H       -0.213816    4.459312    3.937307
H       -6.347633    1.604590   -2.222013
H       -6.732475   -1.680116    0.501336
H        3.240495    3.764884    1.406943
H        3.026725    0.488401    4.159094
C        1.407692   -3.157390    1.224192
H        1.943940   -3.385003    2.149431
H        2.006899   -3.526371    0.385411
C       -3.076466   -3.946143   -0.984013
H       -3.308830   -2.885211   -1.139209
H       -2.653017   -4.313980   -1.924450
H       -4.020340   -4.469494   -0.808746
C       -2.196216   -5.714794    3.657564
H        1.368630   -2.065704    1.120172
H       -3.279209   -5.630175    3.789894
H       -1.961355   -6.783919    3.579838
H       -1.715533   -5.343315    4.567810
C        2.141695    1.253492   -2.448936
H        2.642438    0.381610   -2.882779
H        2.859038    2.078211   -2.421191
H        1.897347    0.989635   -1.412369
C       -2.419126    0.116506   -4.326370
H       -3.217924    0.562548   -4.925092
H       -2.090677   -0.800416   -4.827095
H       -2.853867   -0.190542   -3.367061
C       -0.524258    4.753852   -4.916494
H        0.448011    5.199305   -5.148477
H       -1.138615    4.796124   -5.821179
H       -1.005062    5.395780   -4.167593
C        0.337295    0.198728    4.211014
H       -0.219059   -0.464222    3.536471
H        0.988355   -0.425851    4.828794
H       -0.403928    0.668515    4.866251
C        0.590926    4.073861    0.965426
H        1.326255    4.728085    0.489305
H        0.031315    3.565665    0.170379
H       -0.129136    4.703576    1.498923
C        4.817336    2.152951    2.936413
H        5.311883    2.088709    1.961139
H        5.161778    3.080062    3.409878
H        5.176992    1.319374    3.546098
C       -4.861536   -0.915046    2.299182
H       -5.463746   -1.813987    2.456082
H       -3.811192   -1.226078    2.235311
H       -4.948194   -0.287061    3.192209
C       -4.408602    2.965819   -0.916703
H       -3.338426    2.816143   -1.108125
H       -4.857537    3.357596   -1.833472
H       -4.482556    3.738679   -0.144294
C       -7.710940   -0.729969   -1.860331
H       -8.259222    0.030128   -2.425285
H       -7.253699   -1.409959   -2.590166
H       -8.438046   -1.312902   -1.286540
C        4.676535   -0.942157    0.463230
H        3.993708   -0.354517    1.059966
C        6.095589   -1.458939    0.359896
C        7.188541   -0.476542    0.013901
C        6.910321    0.659165   -0.764080
C        8.508919   -0.654837    0.450516
C        7.905832    1.575498   -1.089638
C        9.508608    0.261647    0.125164
C        9.214092    1.382587   -0.646335
H        5.897173    0.822220   -1.120198
H        8.768683   -1.518922    1.053409
H        7.658467    2.444374   -1.694471
H       10.522921    0.094847    0.478864
H        9.992581    2.096780   -0.900074
C        4.944526   -1.620891   -0.607206
H        4.644893   -2.020415   -1.564803
C        6.509949   -2.646815    1.215026
H        7.274873   -3.257767    0.720379
H        6.913473   -2.329856    2.184451
H        5.643813   -3.285426    1.405656
166
Int-2_1a2a.log
Mg        2.575905    0.052160   -0.272646
Mg       -2.544149    0.130694   -0.185744
N        3.960445   -0.960739   -1.432741
N        3.918153    1.551425    0.186634
N       -3.669233    1.801374   -0.707575
N       -4.184250   -1.141478   -0.220589
C        6.053268   -1.255857   -2.693086
C        5.159069   -0.473444   -1.757282
C        5.673303    0.750267   -1.286425
C        5.125398    1.669348   -0.374198
C        5.993215    2.856187   -0.018826
C        3.573227   -2.244666   -1.936906
C        3.814962   -3.404225   -1.164351
C        3.343494   -4.632910   -1.637854
C        2.654520   -4.730246   -2.840393
C        2.433516   -3.585278   -3.597311
C        2.886572   -2.334373   -3.169734
C        3.498243    2.530760    1.142035
C        3.771193    2.340463    2.515315
C        3.240171    3.253962    3.432402
C        2.472044    4.334040    3.014881
C        2.236801    4.527939    1.657284
C        2.745225    3.643934    0.702153
C       -5.739287    2.976549   -1.388632
C       -4.984969    1.731161   -0.963595
C       -5.763321    0.563677   -0.900666
C       -5.412536   -0.757954   -0.560864
C       -6.537226   -1.769240   -0.580121
C       -3.043656    3.079378   -0.868127
C       -2.768212    3.868733    0.274590
C       -2.198290    5.133072    0.088865
C       -1.886888    5.608370   -1.180218
C       -2.122693    4.806780   -2.290712
C       -2.697776    3.539419   -2.161572
C       -3.975304   -2.503411    0.174530
C       -4.191633   -2.880847    1.520730
C       -3.890957   -4.190680    1.903135
C       -3.401981   -5.117790    0.989710
C       -3.210783   -4.740281   -0.333302
C       -3.491855   -3.440194   -0.765750
H        6.222853   -2.268319   -2.316300
H        7.017815   -0.763700   -2.825540
H        5.580771   -1.367138   -3.674410
H        6.658877    1.005365   -1.656974
H        5.464343    3.796990   -0.200464
H        6.919677    2.856472   -0.594895
H        6.246421    2.844247    1.045903
H        3.520970   -5.530135   -1.049975
H        1.897573   -3.663973   -4.539608
H        3.433511    3.114631    4.493079
H        1.650952    5.383884    1.334843
H       -5.430630    3.855747   -0.819393
H       -6.814720    2.835307   -1.268121
H       -5.547234    3.200170   -2.443430
H       -6.808451    0.704220   -1.149520
H       -6.255405   -2.656432   -1.153693
H       -7.445958   -1.343055   -1.007934
H       -6.762169   -2.114609    0.434221
H       -1.996580    5.758256    0.953119
H       -1.859255    5.174967   -3.278363
H       -4.036781   -4.488653    2.937666
H       -2.834521   -5.467768   -1.048428
C        4.575888   -3.358198    0.153884
C        2.610336   -1.100530   -4.015944
H        3.224809   -0.285457   -3.619355
H        4.875881   -2.319036    0.325203
C        4.618704    1.178375    3.014833
H        5.043951    0.680452    2.137275
C        2.486484    3.866090   -0.780783
H        3.277229    3.342376   -1.329065
C       -3.270841   -3.077129   -2.226652
H       -3.606300   -2.042919   -2.362358
C       -4.710644   -1.892824    2.556541
H       -5.114368   -1.029045    2.018208
C       -2.912049    2.676442   -3.398371
H       -3.641704    1.902068   -3.142514
C       -3.111746    3.382395    1.677500
H       -2.996556    2.290178    1.677578
C       -0.747835   -0.798183    0.434240
H       -1.123749   -1.831961    0.466850
C        0.045000   -0.514481    1.713060
C        0.062281   -1.529131    2.816237
C        0.786918   -0.827083    0.410069
C        0.154588   -1.146299    4.166210
C       -0.013291   -2.911843    2.557632
C        0.172827   -2.086618    5.197806
H        1.109289   -1.880865    0.427095
C        0.004172   -3.850537    3.582449
C        0.098119   -3.446949    4.916464
H        0.212340   -0.093813    4.423783
H       -0.097749   -3.261032    1.532151
H        0.245780   -1.745869    6.228182
H       -0.060431   -4.907859    3.336921
H        0.112116   -4.181152    5.717520
H        2.066481    5.030308    3.743986
H        2.294397   -5.694558   -3.188659
H       -3.173301   -6.131105    1.308700
H       -1.453012    6.597236   -1.301836
C       -3.470062    3.455065   -4.596555
H       -3.726929    2.764998   -5.407224
H       -4.370933    4.018801   -4.333784
H       -2.740613    4.166191   -4.999157
C       -1.612415    1.957898   -3.788697
H       -0.838072    2.680117   -4.070511
H       -1.217930    1.359556   -2.961207
H       -1.777391    1.289887   -4.641463
C       -4.573683    3.676949    2.049276
H       -4.774818    4.753353    2.002449
H       -5.275416    3.168755    1.384143
H       -4.781715    3.340983    3.071232
C       -2.179403    3.938028    2.759437
H       -2.358857    5.003756    2.941853
H       -2.360566    3.419205    3.706285
H       -1.125313    3.808224    2.499331
C       -1.783925   -3.140329   -2.602390
H       -1.389518   -4.156466   -2.493028
H       -1.639644   -2.840173   -3.646489
H       -1.179771   -2.483900   -1.969005
C       -4.105297   -3.955104   -3.170764
H       -3.976978   -3.629897   -4.209243
H       -3.801128   -5.006078   -3.115158
H       -5.172631   -3.907405   -2.932414
C       -3.570542   -1.383376    3.449061
H       -2.767945   -0.931437    2.858977
H       -3.939793   -0.635982    4.161005
H       -3.116946   -2.200453    4.019216
C       -5.848586   -2.468847    3.410004
H       -5.500996   -3.277814    4.061355
H       -6.265640   -1.690005    4.057614
H       -6.660969   -2.866668    2.792684
C        3.772446    0.142464    3.767796
H        3.308040    0.582915    4.657017
H        2.967323   -0.260806    3.146833
H        4.393456   -0.697135    4.099211
C        5.789423    1.650877    3.889138
H        6.433275    0.804291    4.151095
H        6.405171    2.398123    3.378145
H        5.439951    2.097151    4.826543
C        1.147695    3.251186   -1.210491
H        1.082655    2.183420   -0.965322
H        0.309597    3.744579   -0.709248
H        1.000871    3.355190   -2.290547
C        2.550925    5.341481   -1.192944
H        3.479641    5.814388   -0.857571
H        2.500226    5.428975   -2.283514
H        1.713392    5.917780   -0.786060
C        5.856530   -4.205478    0.103014
H        6.417872   -4.105403    1.038508
H        5.627299   -5.268336   -0.031647
H        6.514890   -3.903704   -0.717683
C        3.697729   -3.791908    1.335931
H        3.373152   -4.832931    1.229022
H        4.254167   -3.715258    2.276528
H        2.798942   -3.175811    1.426315
C        2.995968   -1.287986   -5.489187
H        2.366063   -2.035216   -5.983845
H        2.873243   -0.346869   -6.036307
H        4.036843   -1.609249   -5.598370
C        1.141694   -0.671239   -3.892484
H        0.961160    0.259978   -4.440788
H        0.477443   -1.438852   -4.303923
H        0.852121   -0.519886   -2.846609
C        0.057715    0.934387    2.159398
H       -0.809875    1.174719    2.789462
H        0.958466    1.205237    2.723825
H        0.019236    1.581173    1.278041
172
Int-2_1a2b.log
Mg        2.441604   -0.578692   -0.075774
Mg       -2.412049   -0.617945   -0.335888
N        3.455782   -2.304982    0.442895
N        4.027666    0.212896   -1.170369
N       -3.267994   -1.112115   -2.149679
N       -4.043748   -1.236748    0.772461
C        5.234362   -3.990721    0.163332
C        4.601096   -2.654322   -0.159963
C        5.309837   -1.847642   -1.063925
C        5.115469   -0.502887   -1.448550
C        6.272673    0.096449   -2.221927
C        3.000136   -3.127831    1.525981
C        3.464457   -2.860734    2.837284
C        3.018477   -3.666043    3.889265
C        2.137131   -4.717893    3.673332
C        1.671779   -4.960594    2.387184
C        2.080975   -4.177751    1.302743
C        3.963526    1.598992   -1.533172
C        4.151137    2.572428   -0.521003
C        4.011977    3.923238   -0.851247
C        3.695524    4.322940   -2.143839
C        3.521375    3.362045   -3.130759
C        3.650456    1.996597   -2.854928
C       -4.793109   -2.439859   -3.559051
C       -4.311848   -1.952376   -2.209575
C       -5.033392   -2.421198   -1.098477
C       -4.979556   -2.032134    0.257961
C       -6.092775   -2.550432    1.140706
C       -2.780678   -0.556472   -3.378744
C       -3.329098    0.660044   -3.853895
C       -2.831258    1.205796   -5.040884
C       -1.816711    0.582651   -5.756141
C       -1.278466   -0.604953   -5.277389
C       -1.740030   -1.191366   -4.094869
C       -4.177009   -0.806683    2.135180
C       -4.821355    0.421856    2.411962
C       -4.923681    0.844773    3.740557
C       -4.400302    0.090110    4.782398
C       -3.747796   -1.102532    4.497500
C       -3.619595   -1.570776    3.186087
H        5.529031   -4.038316    1.216065
H        6.117467   -4.168643   -0.451982
H        4.524428   -4.807523    0.005995
H        6.223282   -2.290211   -1.445849
H        6.260267   -0.270478   -3.254034
H        7.222580   -0.215384   -1.780432
H        6.233472    1.185619   -2.250049
H        3.373230   -3.465474    4.897199
H        0.973476   -5.776681    2.218073
H        4.153789    4.675319   -0.081023
H        3.277782    3.675553   -4.142794
H       -5.072930   -1.600976   -4.202528
H       -5.652840   -3.103282   -3.456765
H       -3.997099   -2.977441   -4.083107
H       -5.830122   -3.115345   -1.337268
H       -5.690952   -3.094006    2.000094
H       -6.764402   -3.209263    0.588592
H       -6.675814   -1.718681    1.548188
H       -3.251322    2.137253   -5.412222
H       -0.482281   -1.091599   -5.834718
H       -5.418585    1.787527    3.959646
H       -3.321199   -1.684529    5.310542
C        4.421105   -1.716651    3.143591
C        1.498569   -4.465346   -0.071716
H        2.014154   -3.815483   -0.787352
H        4.697264   -1.250749    2.192362
C        4.566567    2.190427    0.892422
H        4.322861    1.130431    1.036175
C        3.450311    1.006422   -3.993745
H        3.622951   -0.000374   -3.598961
C       -2.847289   -2.857857    2.939516
H       -2.931696   -3.098510    1.874032
C       -5.380821    1.312994    1.312801
H       -5.224661    0.798981    0.358344
C       -1.093282   -2.480759   -3.612419
H       -1.675329   -2.843007   -2.758085
C       -4.447036    1.391550   -3.123502
H       -4.685008    0.817686   -2.222129
C       -0.807938    0.265487    0.695512
H       -1.255735    0.375546    1.695038
C       -0.022769    1.529128    0.344563
C        0.724561    0.275565    0.803314
H        1.017730    0.391338    1.859204
C        3.834747    2.985885    1.978563
H        4.127490    4.041229    1.979347
H        2.749903    2.938551    1.853887
H        4.083859    2.585903    2.966933
C        6.089751    2.317880    1.057032
H        6.628167    1.697076    0.334637
H        6.407887    3.355900    0.907879
H        6.397953    2.012747    2.063332
C        2.016039    1.054263   -4.536721
H        1.278113    0.850438   -3.757950
H        1.784413    2.038411   -4.958166
H        1.883048    0.315887   -5.335135
C        4.445696    1.243455   -5.141000
H        4.258015    2.202885   -5.635332
H        5.481960    1.252318   -4.792598
H        4.347655    0.459926   -5.900748
C        1.715664   -5.917092   -0.520782
H        2.774023   -6.195205   -0.504416
H        1.179140   -6.623586    0.121771
H        1.346582   -6.060263   -1.542413
C        0.003672   -4.112034   -0.100222
H       -0.553818   -4.715920    0.623850
H       -0.155941   -3.058197    0.153300
H       -0.425111   -4.303427   -1.089783
C        5.717461   -2.200119    3.809570
H        5.524687   -2.647582    4.790796
H        6.232587   -2.948819    3.199786
H        6.404508   -1.360366    3.960732
C        3.738832   -0.646428    4.008641
H        2.839230   -0.252693    3.525679
H        3.439350   -1.053480    4.980749
H        4.419523    0.191416    4.195327
C       -3.411367   -4.047747    3.729528
H       -3.302759   -3.901350    4.809686
H       -4.474333   -4.211965    3.525442
H       -2.873335   -4.965877    3.469327
C       -1.358943   -2.658226    3.260882
H       -0.923946   -1.855351    2.658562
H       -1.219320   -2.397470    4.316024
H       -0.788448   -3.571900    3.068215
C       -6.890811    1.545678    1.464780
H       -7.447004    0.602953    1.478039
H       -7.123026    2.080299    2.392337
H       -7.271242    2.149157    0.633245
C       -4.627789    2.650631    1.256506
H       -4.757972    3.219136    2.183544
H       -3.552414    2.504621    1.115511
H       -5.000433    3.270587    0.434077
C       -4.007997    2.795304   -2.683447
H       -3.130639    2.757081   -2.031102
H       -3.753008    3.423636   -3.543747
H       -4.814041    3.296470   -2.137127
C       -5.727164    1.473186   -3.968813
H       -5.565846    2.054718   -4.883266
H       -6.083231    0.481886   -4.265082
H       -6.528328    1.961429   -3.403254
C        0.339994   -2.216885   -3.127573
H        0.952873   -1.793715   -3.929809
H        0.345904   -1.507356   -2.291512
H        0.817422   -3.143783   -2.794147
C       -1.097681   -3.583618   -4.680645
H       -2.104308   -3.774795   -5.065016
H       -0.463697   -3.322673   -5.534846
H       -0.712725   -4.520407   -4.263169
H        3.588438    5.378083   -2.380059
H        1.809643   -5.339304    4.502322
H       -1.446646    1.020207   -6.679194
H       -4.490884    0.434568    5.808990
C        0.074913    1.871302   -1.127949
H       -0.782847    2.462673   -1.475756
H        0.986634    2.431060   -1.370628
H        0.085175    0.943700   -1.709552
C       -0.099375    2.700855    1.270579
C       -0.228915    2.518648    2.682999
C       -0.047197    4.007869    0.809776
C       -0.300710    3.577191    3.550817
H       -0.275230    1.509924    3.083423
C       -0.119580    5.128110    1.678282
H        0.059382    4.207157   -0.252164
C       -0.250097    4.917697    3.084604
H       -0.400927    3.397122    4.619205
C       -0.065787    6.461704    1.195840
C       -0.322294    6.036671    3.949196
C       -0.138019    7.531717    2.059335
H        0.033504    6.625860    0.124979
C       -0.267727    7.319489    3.450550
H       -0.422072    5.865776    5.019086
H       -0.095827    8.546528    1.672012
H       -0.324216    8.170760    4.123695
173
Int-2_1a2c.log
Mg        2.540658    0.356520   -0.528125
Mg       -2.352562   -0.044249    0.544821
N        2.959660    1.797036   -1.960779
N        4.545901    0.107059   -0.018940
N       -3.241717    1.438697    1.697531
N       -4.187371   -0.996871    0.132658
C        4.403709    3.300051   -3.280402
C        4.197798    2.199348   -2.261478
C        5.368545    1.682523   -1.679655
C        5.540936    0.716071   -0.672965
C        6.982116    0.349222   -0.380775
C        1.873579    2.438065   -2.640488
C        1.342860    1.875856   -3.822124
C        0.282161    2.533608   -4.455787
C       -0.249667    3.709168   -3.943036
C        0.271445    4.245314   -2.768824
C        1.330313    3.627947   -2.100146
C        4.895228   -0.842112    0.995470
C        5.186906   -2.181577    0.647158
C        5.485779   -3.087562    1.670044
C        5.520795   -2.690251    3.000407
C        5.236326   -1.369434    3.331016
C        4.907869   -0.428278    2.350194
C       -4.926388    2.141641    3.363417
C       -4.441646    1.215292    2.266999
C       -5.326729    0.192077    1.909617
C       -5.282084   -0.721256    0.830166
C       -6.622718   -1.343594    0.496901
C       -2.653544    2.723259    1.948603
C       -1.739689    2.909413    3.009962
C       -1.214975    4.186418    3.234553
C       -1.576544    5.268525    2.441923
C       -2.465180    5.075201    1.390692
C       -3.014011    3.816895    1.122495
C       -4.255964   -1.908246   -0.973211
C       -4.271822   -3.309283   -0.763974
C       -4.262942   -4.150072   -1.881356
C       -4.245766   -3.645543   -3.175155
C       -4.246422   -2.270431   -3.368612
C       -4.253097   -1.384629   -2.287206
H        3.853407    3.101320   -4.203010
H        5.461360    3.424622   -3.517176
H        4.023786    4.252428   -2.894597
H        6.290616    2.093997   -2.072695
H        7.655772    1.154727   -0.679555
H        7.257427   -0.542861   -0.954630
H        7.148318    0.114556    0.671671
H       -0.128763    2.116438   -5.371728
H       -0.149807    5.163605   -2.371331
H        5.700048   -4.122267    1.416437
H        5.266000   -1.065631    4.373179
H       -4.221743    2.142448    4.200555
H       -5.905387    1.834006    3.733657
H       -4.992906    3.176242    3.016522
H       -6.266073    0.192522    2.451961
H       -6.574433   -2.020599   -0.354747
H       -7.344461   -0.551203    0.274102
H       -7.008042   -1.891363    1.362799
H       -0.514851    4.334651    4.052797
H       -2.748830    5.920678    0.768409
H       -4.267450   -5.226169   -1.729857
H       -4.250076   -1.872219   -4.380234
C        1.891887    0.593390   -4.430887
C        1.872527    4.200796   -0.799058
H        2.926938    3.912480   -0.727128
H        2.664883    0.213978   -3.753974
C        5.169621   -2.665256   -0.796277
H        5.117302   -1.782021   -1.441423
C        4.599401    1.011408    2.743436
H        3.922839    1.415795    1.979323
C       -4.310196    0.110513   -2.563491
H       -4.241152    0.629266   -1.600523
C       -4.317340   -3.945917    0.619460
H       -4.302437   -3.139915    1.361148
C       -3.995924    3.673232   -0.032482
H       -4.272536    2.616491   -0.098018
C       -1.298418    1.759195    3.897982
H       -1.932239    0.897296    3.664135
C       -0.689906   -0.921469   -0.441875
H       -1.163079   -1.312493   -1.354258
C        0.165687   -2.015773    0.204280
C        0.240221   -2.026915    1.710469
C       -0.930354   -2.160619    2.472038
C        1.460223   -2.020117    2.395991
C       -0.892501   -2.282037    3.861186
C        1.509736   -2.152370    3.784594
C        0.334233   -2.281607    4.524520
H       -1.889419   -2.238953    1.959010
H        2.384825   -1.941619    1.830830
H       -1.817482   -2.396463    4.420932
H        2.474915   -2.164968    4.283266
H        0.373936   -2.388906    5.605335
C        0.205856   -3.401313   -0.396462
C        0.835515   -0.893342   -0.591108
C        0.565166   -4.529014    0.362722
C       -0.088243   -3.622391   -1.754785
C        0.629617   -5.803052   -0.203066
H        1.096739   -1.333290   -1.571829
C       -0.024117   -4.890615   -2.320959
C        0.336276   -5.996451   -1.549310
H        0.800097   -4.412602    1.415471
H       -0.381374   -2.786744   -2.383365
H        0.911766   -6.647704    0.421230
H       -0.264770   -5.015895   -3.373933
H        0.384324   -6.988053   -1.991300
H        5.766535   -3.407222    3.779118
H       -1.067469    4.209046   -4.454993
H       -4.237924   -4.320446   -4.026688
H       -1.166615    6.255322    2.639769
C       -5.285855    4.473159    0.204752
H       -5.984342    4.328044   -0.626862
H       -5.793145    4.164734    1.123482
H       -5.080792    5.546883    0.281869
C       -3.359393    4.075157   -1.369484
H       -3.092982    5.138135   -1.382198
H       -2.449388    3.503955   -1.573467
H       -4.061509    3.905450   -2.193468
C       -1.457408    2.059846    5.394704
H       -0.784844    2.860436    5.721891
H       -2.478284    2.364517    5.646739
H       -1.214557    1.169630    5.984449
C        0.150323    1.368997    3.583178
H        0.829688    2.203832    3.788342
H        0.460472    0.514266    4.190193
H        0.269472    1.087866    2.532276
C       -3.143543    0.587583   -3.437105
H       -3.167452    0.121304   -4.428126
H       -3.189023    1.671641   -3.582472
H       -2.177843    0.350233   -2.981463
C       -5.658835    0.503350   -3.185828
H       -5.716532    1.587616   -3.333511
H       -5.796917    0.026128   -4.162446
H       -6.495865    0.201392   -2.548688
C       -3.100070   -4.844115    0.876298
H       -2.158475   -4.315547    0.719439
H       -3.115912   -5.222391    1.904702
H       -3.098492   -5.710906    0.206872
C       -5.606350   -4.757334    0.832825
H       -5.645256   -5.615939    0.153381
H       -5.644455   -5.147628    1.856005
H       -6.507529   -4.162388    0.663691
C        3.924510   -3.516475   -1.078940
H        3.915039   -4.420663   -0.461358
H        3.000119   -2.972589   -0.866897
H        3.898780   -3.829606   -2.128448
C        6.442538   -3.436460   -1.173973
H        6.442761   -3.661683   -2.245832
H        7.350434   -2.868952   -0.945449
H        6.509158   -4.392446   -0.643483
C        3.892710    1.130476    4.097708
H        3.022928    0.471453    4.159886
H        4.563704    0.891542    4.930462
H        3.552352    2.159817    4.250768
C        5.858516    1.893254    2.736658
H        6.311761    1.954384    1.744866
H        5.611763    2.913158    3.052610
H        6.609640    1.499168    3.430733
C        2.552174    0.837692   -5.796403
H        2.957988   -0.097620   -6.197573
H        1.828547    1.223901   -6.522978
H        3.373981    1.557087   -5.732301
C        0.805297   -0.483765   -4.552843
H        0.032091   -0.192631   -5.272396
H        1.238905   -1.428210   -4.899525
H        0.317347   -0.663177   -3.591115
C        1.814877    5.729859   -0.720817
H        0.786270    6.098628   -0.647673
H        2.343470    6.078886    0.172485
H        2.280523    6.197985   -1.594256
C        1.145529    3.579276    0.401745
H        1.592589    3.904578    1.346916
H        0.089772    3.865779    0.414075
H        1.172069    2.482500    0.374682
136
Int-2_1b2b.log
Mg        1.578423   -1.296026   -1.262711
Mg       -2.137015    0.338949    1.039399
N        1.187108   -3.016645   -2.317100
N        3.598706   -1.654797   -1.179009
N       -2.479627   -0.682245    2.790534
N       -4.072037    1.015771    0.902790
C        1.760547   -4.805526   -3.907339
C        2.147174   -3.693824   -2.954969
C        3.524835   -3.444403   -2.816117
C        4.202298   -2.539774   -1.973044
C        5.714268   -2.599269   -2.002147
C       -0.167377   -3.439899   -2.465489
C       -0.674397   -4.463315   -1.639493
C       -2.013990   -4.836840   -1.770144
C       -2.868852   -4.221635   -2.687689
C       -2.347769   -3.194639   -3.476718
C       -1.013879   -2.788058   -3.382314
C        4.396754   -0.831244   -0.326879
C        4.751100   -1.289388    0.956652
C        5.493636   -0.450669    1.790783
C        5.881286    0.831586    1.396416
C        5.501329    1.267392    0.125682
C        4.760206    0.463275   -0.743969
C       -3.805364   -1.455862    4.713635
C       -3.658030   -0.674750    3.424882
C       -4.802262    0.012737    2.983828
C       -5.003409    0.796328    1.828467
C       -6.374200    1.416637    1.666378
C       -1.402292   -1.425732    3.359974
C       -1.191667   -2.761610    2.969302
C       -0.103891   -3.458580    3.503208
C        0.781632   -2.869140    4.407661
C        0.559296   -1.537539    4.765851
C       -0.515039   -0.802600    4.259893
C       -4.397088    1.811553   -0.238043
C       -4.931235    1.202915   -1.389318
C       -5.199497    1.995495   -2.507986
C       -4.939017    3.366767   -2.524565
C       -4.390479    3.941209   -1.376248
C       -4.106462    3.189267   -0.234236
H        1.246704   -5.617028   -3.382477
H        2.636839   -5.219324   -4.408527
H        1.061918   -4.438191   -4.666020
H        4.166886   -4.072491   -3.422128
H        6.135255   -1.621030   -2.255455
H        6.068687   -3.333187   -2.727471
H        6.114928   -2.861169   -1.017752
H       -2.399499   -5.632434   -1.134666
H       -2.995879   -2.692665   -4.192927
H        5.773174   -0.810991    2.779473
H        5.783005    2.266261   -0.201683
H       -4.809539   -1.351161    5.126908
H       -3.082221   -1.119834    5.463272
H       -3.605824   -2.519770    4.548925
H       -5.666469   -0.076180    3.631263
H       -6.297758    2.507143    1.604981
H       -7.028765    1.158703    2.500259
H       -6.846608    1.088588    0.735198
H        0.048847   -4.495293    3.207746
H        1.241959   -1.052612    5.461387
H       -5.621420    1.523330   -3.393697
H       -4.170347    5.007219   -1.366699
C        0.521553    0.506828   -1.078078
C       -0.682209    1.045369   -0.297095
C        0.726651    1.546208    0.026055
H       -1.224076    1.798737   -0.886932
H        0.591530    0.995874   -2.063061
C       -2.124173   -3.432412    1.995715
H       -3.171710   -3.339645    2.299862
H       -2.052865   -2.996570    0.991649
H       -1.890587   -4.496274    1.904900
C       -0.720030    0.630670    4.671743
H       -0.694632    1.304378    3.807821
H       -1.689783    0.784955    5.157624
H        0.060166    0.951815    5.366760
C        1.921067   -3.652376    5.005644
H        2.222063   -4.481352    4.358355
H        2.797740   -3.019413    5.174104
H        1.640754   -4.081741    5.975695
C       -3.477141    3.839904    0.968816
H       -2.441041    3.502243    1.100546
H       -3.450155    4.926706    0.854772
H       -4.011621    3.606035    1.895231
C       -5.190854   -0.279924   -1.428701
H       -5.808287   -0.618780   -0.590375
H       -5.697588   -0.559689   -2.356411
H       -4.254904   -0.849926   -1.379063
C       -5.207737    4.195360   -3.753616
H       -5.995689    3.753372   -4.370878
H       -5.514599    5.212851   -3.492103
H       -4.310867    4.278842   -4.380026
C        0.206264   -5.134676   -0.618731
H        1.090556   -5.596855   -1.070039
H        0.579277   -4.417482    0.121726
H       -0.343414   -5.914665   -0.084823
C       -0.497393   -1.665650   -4.242284
H       -0.265871   -0.779850   -3.637773
H        0.420408   -1.942834   -4.771345
H       -1.242563   -1.369776   -4.985638
C       -4.298168   -4.672643   -2.839775
H       -4.710889   -5.026769   -1.890051
H       -4.937541   -3.863325   -3.204531
H       -4.379350   -5.499396   -3.556657
C        4.323127   -2.651841    1.434375
H        4.642696   -3.451563    0.757869
H        4.735485   -2.862750    2.424720
H        3.231256   -2.724063    1.506876
C        4.342257    0.985050   -2.092611
H        3.260637    1.167248   -2.122350
H        4.835050    1.935587   -2.311899
H        4.576950    0.282610   -2.899150
C        6.655707    1.729252    2.325908
H        7.288892    1.151672    3.006472
H        7.297533    2.421005    1.772085
H        5.982708    2.336313    2.944213
C        1.350273    1.049271    1.315485
H        2.445895    1.010234    1.263128
H        1.081802    1.678581    2.175073
H        0.989273    0.036754    1.529415
C        1.966416    3.713352    0.386572
C        1.097804    2.939544   -0.368054
C        2.328208    5.035832    0.019694
C        0.568638    3.535625   -1.555336
C        1.785482    5.606551   -1.171528
C        0.896501    4.809316   -1.940520
H       -0.118259    2.962600   -2.171748
H        0.472217    5.227605   -2.851146
C        2.148407    6.925535   -1.536235
C        3.218353    5.819227    0.799547
C        3.015348    7.660959   -0.758313
C        3.554463    7.099866    0.421340
H        3.633382    5.388635    1.708408
H        4.237539    7.685222    1.031629
H        3.286694    8.672520   -1.048296
H        1.729358    7.351037   -2.445789
H        2.404743    3.311376    1.294959
137
Int-2_1b2c.log
Mg       -2.054129    0.654839   -1.043140
Mg        2.329348   -0.576126    0.424239
N       -1.735276    2.128875   -2.455133
N       -4.110147    0.813994   -1.165698
N        3.653668    0.547810    1.535271
N        3.796809   -1.821348   -0.319089
C       -2.382360    3.643640   -4.287621
C       -2.723420    2.703932   -3.149289
C       -4.093589    2.482167   -2.927431
C       -4.740197    1.617642   -2.021763
C       -6.253637    1.614064   -2.070150
C       -0.392575    2.466032   -2.799614
C        0.215019    3.610849   -2.247571
C        1.530830    3.917449   -2.606244
C        2.263868    3.121796   -3.488901
C        1.649672    1.973140   -3.994249
C        0.338640    1.624139   -3.661042
C       -4.895332   -0.052434   -0.344940
C       -5.314412    0.372946    0.929490
C       -6.053358   -0.507376    1.723256
C       -6.380863   -1.795498    1.296675
C       -5.947731   -2.194054    0.030595
C       -5.203485   -1.349758   -0.797532
C        5.828052    1.033202    2.586476
C        4.949326    0.226953    1.652144
C        5.587272   -0.826177    0.973444
C        5.073276   -1.763963    0.055699
C        6.063256   -2.758188   -0.512478
C        3.190033    1.684984    2.269076
C        3.288462    2.970626    1.705376
C        2.830580    4.067490    2.441347
C        2.275836    3.926212    3.713878
C        2.168426    2.636899    4.239611
C        2.608567    1.512577    3.539927
C        3.397480   -2.833439   -1.245203
C        3.395741   -2.557387   -2.624870
C        2.956782   -3.543612   -3.511481
C        2.510793   -4.790269   -3.070105
C        2.519021   -5.037090   -1.695957
C        2.949322   -4.082100   -0.772097
H       -1.778562    4.489518   -3.946791
H       -3.284860    4.030094   -4.763342
H       -1.785326    3.124311   -5.044902
H       -4.757343    3.048459   -3.569730
H       -6.632802    0.620545   -2.330362
H       -6.628259    2.332168   -2.801143
H       -6.676949    1.857767   -1.090832
H        1.992124    4.809126   -2.185415
H        2.202781    1.331136   -4.677293
H       -6.379972   -0.173656    2.706640
H       -6.192863   -3.193047   -0.326398
H        6.846024    0.641417    2.604906
H        5.427800    1.016326    3.605267
H        5.864778    2.085625    2.288874
H        6.644201   -0.930964    1.187167
H        5.768835   -3.784206   -0.269747
H        7.068288   -2.582778   -0.125813
H        6.092561   -2.697397   -1.605001
H        2.917746    5.061780    2.006147
H        1.721554    2.497538    5.222053
H        2.964377   -3.328278   -4.578753
H        2.176846   -6.002227   -1.326520
C       -1.022872   -1.060803   -0.377054
C        0.363682   -1.299181    0.222700
C       -1.088785    0.013549    1.945433
C       -0.860148   -1.229805    1.144861
H       -2.193323   -0.921870    3.539020
C       -1.816161    0.016953    3.146577
C       -2.069062    1.200699    3.838890
C       -1.606710    2.423372    3.354138
C       -0.876180    2.444712    2.166739
C       -0.625964    1.260337    1.471896
H        0.005208    1.281711    0.582228
H       -0.471938    3.380879    1.792720
H       -1.804178    3.343989    3.896049
H       -2.638198    1.163765    4.764809
C       -2.430436   -3.206605    1.422719
C       -1.275432   -2.516189    1.806891
C       -0.501096   -3.062253    2.843050
C       -0.856577   -4.258349    3.461568
C       -2.004289   -4.940792    3.055486
C       -2.789148   -4.408370    2.035096
H       -3.057320   -2.791633    0.639243
H       -3.688624   -4.927514    1.713027
H       -2.282285   -5.877634    3.531437
H       -0.235236   -4.662007    4.257478
H        0.396826   -2.537657    3.162177
H        0.610993   -2.365307    0.091067
H       -1.404678   -1.990460   -0.820202
C        3.876526    3.169247    0.333702
H        4.871773    2.722402    0.240032
H        3.253343    2.712015   -0.443741
H        3.962129    4.234391    0.101252
C        2.450821    0.138380    4.132860
H        1.697646   -0.439325    3.582901
H        3.382882   -0.435277    4.103898
H        2.116513    0.198055    5.171870
C        1.821854    5.124097    4.506548
H        1.710356    6.007058    3.870456
H        0.860841    4.938197    4.997146
H        2.542016    5.376832    5.294605
C        2.918289   -4.386125    0.702236
H        2.147050   -3.795969    1.212183
H        2.686782   -5.440321    0.875924
H        3.870294   -4.160694    1.193583
C        3.855003   -1.220007   -3.141260
H        4.854692   -0.957124   -2.779427
H        3.879567   -1.215000   -4.234663
H        3.184248   -0.413241   -2.821730
C        2.008738   -5.826419   -4.041387
H        2.451416   -5.694395   -5.033333
H        2.239533   -6.840717   -3.700999
H        0.919704   -5.764488   -4.159149
C       -0.539986    4.501083   -1.296763
H       -1.318033    5.082598   -1.805905
H       -1.050586    3.919136   -0.523577
H        0.134254    5.209889   -0.808396
C       -0.282229    0.369871   -4.216016
H       -0.472638   -0.361700   -3.420338
H       -1.241585    0.569688   -4.704761
H        0.380305   -0.103436   -4.945586
C        3.659620    3.504415   -3.907478
H        4.162201    4.096282   -3.136727
H        4.274800    2.622498   -4.110349
H        3.646426    4.108054   -4.823723
C       -4.972236    1.749911    1.430975
H       -5.284929    2.533068    0.732030
H       -5.454010    1.942567    2.393236
H       -3.892320    1.865807    1.576448
C       -4.736315   -1.825097   -2.148156
H       -3.641204   -1.854360   -2.202361
H       -5.105344   -2.833367   -2.354839
H       -5.072813   -1.168881   -2.958146
C       -7.145652   -2.737597    2.188906
H       -7.838720   -2.198281    2.842005
H       -7.724329   -3.461391    1.606744
H       -6.465768   -3.306540    2.835059
130
Int-2.log
Mg        1.912105   -0.578931   -1.227959
Mg       -2.081785    0.351255    0.981704
N        1.955048   -2.478819   -2.015040
N        3.960506   -0.416064   -1.188739
N       -2.153031   -0.454860    2.873485
N       -4.128371    0.451552    0.810788
C        2.936379   -4.271779   -3.386494
C        3.044099   -2.977151   -2.608743
C        4.315289   -2.374964   -2.575975
C        4.755773   -1.224607   -1.889907
C        6.234004   -0.913238   -1.982701
C        0.752630   -3.246402   -2.029664
C        0.546016   -4.240278   -1.051361
C       -0.653046   -4.956349   -1.057066
C       -1.657570   -4.712173   -1.996774
C       -1.438198   -3.705437   -2.938423
C       -0.253882   -2.963502   -2.972148
C        4.539215    0.683090   -0.483308
C        5.014114    0.498872    0.829302
C        5.536030    1.596252    1.518190
C        5.587159    2.870709    0.950508
C        5.093156    3.028889   -0.345825
C        4.562869    1.961058   -1.073857
C       -3.235574   -1.252877    4.933945
C       -3.294378   -0.667239    3.538763
C       -4.578217   -0.386480    3.039179
C       -4.973548    0.132376    1.788699
C       -6.459466    0.332950    1.583196
C       -0.919086   -0.783146    3.511479
C       -0.349380   -2.055912    3.320414
C        0.883593   -2.340782    3.914751
C        1.568188   -1.400906    4.687369
C        0.988034   -0.140427    4.848318
C       -0.242064    0.188458    4.275320
C       -4.647217    0.951069   -0.422729
C       -4.993493    0.056260   -1.452672
C       -5.457556    0.571224   -2.665475
C       -5.572674    1.943708   -2.892558
C       -5.203803    2.809282   -1.861068
C       -4.735253    2.340721   -0.631705
H        2.658691   -5.105278   -2.733667
H        3.879229   -4.517617   -3.877363
H        2.151684   -4.201013   -4.146670
H        5.085078   -2.900377   -3.128585
H        6.393191    0.098156   -2.369986
H        6.749112   -1.623678   -2.631044
H        6.702946   -0.941686   -0.993964
H       -0.805238   -5.727584   -0.303729
H       -2.209501   -3.488966   -3.675406
H        5.909481    1.448742    2.530227
H        5.113371    4.014190   -0.807557
H       -4.234378   -1.365118    5.358162
H       -2.641529   -0.621010    5.601643
H       -2.748793   -2.233524    4.924664
H       -5.391626   -0.604815    3.720853
H       -6.677969    1.381915    1.357950
H       -7.026514    0.040053    2.468097
H       -6.820252   -0.246803    0.727873
H        1.315733   -3.330162    3.773961
H        1.507422    0.613025    5.437860
H       -5.733404   -0.123939   -3.456767
H       -5.276705    3.884311   -2.015910
C        0.441696    0.916341   -1.232138
C       -0.856441    1.232735   -0.474623
C        0.381830    2.105912   -0.273052
C       -0.274283    3.798972   -2.052457
C        0.386468    3.491066   -0.846298
C        1.053606    4.551369   -0.208268
C        1.059850    5.842138   -0.739789
C        0.399075    6.120775   -1.931538
C       -0.269352    5.082605   -2.584491
H       -0.806906    3.014766   -2.584099
H       -0.793473    5.275322   -3.517876
H        0.402119    7.125026   -2.346738
H        1.588418    6.632827   -0.211849
H        1.584915    4.371375    0.720455
H       -1.570687    1.747049   -1.133146
H        0.376767    1.280701   -2.269552
C       -1.056016   -3.097247    2.493503
H       -2.091457   -3.245243    2.816724
H       -1.098963   -2.820711    1.432945
H       -0.540307   -4.058849    2.557648
C       -0.833270    1.558767    4.472040
H       -0.985393    2.071634    3.515567
H       -1.812290    1.518533    4.962171
H       -0.175735    2.182807    5.082907
C        2.875159   -1.742019    5.354316
H        3.376189   -2.575356    4.853160
H        3.559372   -0.887770    5.355622
H        2.722007   -2.034978    6.400543
C       -4.308769    3.308953    0.439431
H       -3.220236    3.284728    0.578803
H       -4.576470    4.333371    0.167592
H       -4.762809    3.082329    1.409498
C       -4.847682   -1.430722   -1.264985
H       -5.352002   -1.789811   -0.361980
H       -5.261697   -1.971041   -2.120791
H       -3.793554   -1.719258   -1.171099
C       -6.045886    2.475948   -4.220018
H       -6.691198    1.756769   -4.733510
H       -6.606876    3.408181   -4.101421
H       -5.200678    2.689350   -4.886228
C        1.592010   -4.517179   -0.003719
H        2.554111   -4.805259   -0.440438
H        1.787538   -3.630423    0.610376
H        1.271315   -5.323799    0.661147
C       -0.066052   -1.875295   -3.995208
H       -0.060875   -0.885674   -3.521405
H        0.880882   -1.978750   -4.535334
H       -0.878196   -1.884364   -4.727151
C       -2.922980   -5.529537   -2.008533
H       -3.233892   -5.803385   -0.995441
H       -3.747377   -4.985617   -2.478730
H       -2.787204   -6.463230   -2.568699
C        4.944825   -0.851556    1.492021
H        5.445766   -1.630427    0.907446
H        5.407951   -0.821963    2.481945
H        3.906253   -1.179371    1.620491
C        4.007591    2.183402   -2.455154
H        2.913231    2.103392   -2.452516
H        4.256322    3.183928   -2.818019
H        4.387109    1.452394   -3.176591
C        6.126378    4.045819    1.723728
H        6.848169    3.729348    2.482816
H        6.622620    4.765228    1.064997
H        5.322327    4.583095    2.241950
C        1.120776    1.945024    1.041874
H        2.191773    2.168586    0.952340
H        0.712181    2.590097    1.831743
H        1.023965    0.909833    1.388953
166
Int-3_1a2a.log
Mg       -2.539398    0.232653   -0.161472
Mg        2.506303    0.110705   -0.286073
N       -3.659856    1.684370   -1.136891
N       -4.107089   -1.132088   -0.094124
N        3.449289   -1.231739   -1.538846
N        4.216765    1.280808   -0.042977
C       -5.558211    2.485856   -2.492946
C       -4.837269    1.414402   -1.703736
C       -5.519912    0.190228   -1.574680
C       -5.247909   -0.927665   -0.763279
C       -6.370532   -1.939825   -0.669324
C       -3.208014    3.044962   -1.141954
C       -3.657802    3.925248   -0.127024
C       -3.191623    5.242618   -0.120856
C       -2.307408    5.702442   -1.089086
C       -1.864286    4.829172   -2.073400
C       -2.291036    3.497577   -2.116819
C       -4.022346   -2.277456    0.768011
C       -4.211048   -2.102999    2.159827
C       -4.101730   -3.214982    3.000024
C       -3.805003   -4.474824    2.497999
C       -3.615733   -4.635483    1.131629
C       -3.722517   -3.558617    0.246796
C        5.108924   -1.815481   -3.265662
C        4.594040   -0.913089   -2.164938
C        5.387574    0.204361   -1.870531
C        5.282386    1.150341   -0.825463
C        6.521734    1.994404   -0.612600
C        2.897911   -2.532019   -1.779986
C        3.345848   -3.629543   -1.003439
C        2.772974   -4.885720   -1.222062
C        1.785847   -5.075318   -2.181843
C        1.355403   -3.993072   -2.939158
C        1.893525   -2.715038   -2.757208
C        4.232843    2.239390    1.022795
C        4.648407    1.839377    2.313292
C        4.609244    2.774300    3.352558
C        4.178302    4.076895    3.137246
C        3.767441    4.458070    1.865625
C        3.775441    3.559835    0.794089
H       -5.979336    3.239618   -1.819469
H       -6.374780    2.059281   -3.078043
H       -4.875565    3.014542   -3.162152
H       -6.468536    0.146512   -2.096946
H       -6.147175   -2.824735   -1.272812
H       -7.308868   -1.514452   -1.028413
H       -6.507254   -2.285721    0.358017
H       -3.529313    5.921047    0.658599
H       -1.168060    5.186283   -2.828117
H       -4.252435   -3.088389    4.068733
H       -3.379734   -5.621439    0.739319
H        5.298132   -2.826409   -2.894665
H        6.030839   -1.424555   -3.698449
H        4.363382   -1.914209   -4.060723
H        6.287023    0.295316   -2.469108
H        6.951660    2.289988   -1.573367
H        7.279800    1.399092   -0.090732
H        6.328141    2.884289   -0.014298
H        3.111539   -5.732295   -0.629764
H        0.587719   -4.142701   -3.693835
H        4.928083    2.474033    4.347684
H        3.429825    5.477605    1.699097
C       -4.603459    3.474465    0.978102
C       -1.742511    2.590071   -3.207315
H       -2.182055    1.596785   -3.061843
H       -4.950577    2.466364    0.730862
C       -4.569843   -0.754947    2.768798
H       -4.462761    0.003327    1.984436
C       -3.491803   -3.808309   -1.236798
H       -3.751951   -2.891631   -1.776444
C        3.322832    4.040227   -0.578861
H        3.231004    3.158120   -1.222148
C        5.141809    0.430063    2.607023
H        5.111074   -0.133955    1.668664
C        1.380287   -1.567193   -3.614016
H        2.016352   -0.697466   -3.415685
C        4.433203   -3.489612    0.054212
H        4.761966   -2.445714    0.053888
C        0.783513    0.984334    0.539450
H        1.145880    2.020401    0.632012
C        0.105904    0.613030    1.864967
C        0.160757   -0.819998    2.288849
C        0.272129   -1.199322    3.636772
C        0.113852   -1.857191    1.337679
C        0.326993   -2.542046    4.015855
C        0.167407   -3.196761    1.711694
C        0.273408   -3.550112    3.058330
H        0.316402   -0.437601    4.408564
H        0.025695   -1.592912    0.285884
H        0.411583   -2.795486    5.070081
H        0.131579   -3.967502    0.947168
H        0.313622   -4.595309    3.352184
C       -0.745484    0.976666    0.647743
H       -1.085067    2.019483    0.774708
C        0.182196    1.629792    2.990056
H       -0.647885    1.529108    3.703008
H        1.118449    1.554753    3.558655
H        0.137687    2.640763    2.575035
C       -3.635485   -0.370487    3.922939
H       -3.757953   -1.039805    4.781414
H       -2.586066   -0.412469    3.618619
H       -3.856132    0.645131    4.268408
C       -6.037307   -0.722648    3.223209
H       -6.722302   -0.925696    2.394260
H       -6.223041   -1.472516    4.000438
H       -6.291964    0.259042    3.638158
C       -2.014319   -4.107789   -1.518660
H       -1.364924   -3.296314   -1.181308
H       -1.693545   -5.020417   -1.004742
H       -1.847304   -4.255810   -2.591263
C       -4.363974   -4.946086   -1.789864
H       -4.068662   -5.915482   -1.374052
H       -5.424895   -4.804837   -1.562373
H       -4.256403   -5.013293   -2.878035
C       -2.134825    3.068947   -4.612969
H       -3.220232    3.144817   -4.730519
H       -1.708906    4.054279   -4.832393
H       -1.763598    2.372508   -5.373161
C       -0.217346    2.457290   -3.088024
H        0.272095    3.430590   -3.200263
H        0.066280    2.045550   -2.114175
H        0.177051    1.802976   -3.873048
C       -5.844162    4.370587    1.098274
H       -5.582207    5.386087    1.414744
H       -6.382954    4.450139    0.148845
H       -6.535584    3.964436    1.844630
C       -3.867091    3.395479    2.324020
H       -3.006047    2.722049    2.272144
H       -3.494859    4.380531    2.626925
H       -4.537683    3.035398    3.112388
C        4.359578    4.978075   -1.218755
H        4.495225    5.880752   -0.612125
H        5.336955    4.500203   -1.325347
H        4.029092    5.292686   -2.215064
C        1.953652    4.731596   -0.537196
H        1.184320    4.086427   -0.105697
H        1.984452    5.657385    0.047532
H        1.636963    5.000346   -1.550322
C        6.598040    0.428176    3.095430
H        7.262308    0.930384    2.385494
H        6.696590    0.940948    4.058669
H        6.956964   -0.598182    3.230224
C        4.233413   -0.289581    3.613764
H        4.226354    0.225252    4.580935
H        3.198495   -0.343959    3.262767
H        4.583966   -1.312745    3.786923
C        3.901548   -3.811334    1.457777
H        3.043116   -3.188136    1.721611
H        3.579960   -4.856340    1.530698
H        4.684920   -3.655711    2.207955
C        5.659172   -4.360383   -0.260702
H        5.407019   -5.426559   -0.247290
H        6.083101   -4.133341   -1.243597
H        6.443227   -4.198289    0.487174
C       -0.058625   -1.194708   -3.227350
H       -0.726389   -2.055524   -3.334453
H       -0.113124   -0.845429   -2.189299
H       -0.438770   -0.394963   -3.870569
C        1.467724   -1.871376   -5.116593
H        2.479865   -2.162642   -5.414277
H        0.792913   -2.684504   -5.405397
H        1.184575   -0.989083   -5.700833
H       -3.720254   -5.326253    3.167625
H       -1.962321    6.732659   -1.072985
H        1.357452   -6.061091   -2.341429
H        4.160274    4.791253    3.955849
172
Int-3_1a2b.log
Mg       -2.576123   -0.455987    0.238286
Mg        2.479766   -0.484427    0.439635
N       -3.735289   -2.075960    0.817789
N       -4.119629    0.915515    0.478255
N        3.427506    0.500859    1.985000
N        4.162728   -1.612598   -0.048592
C       -5.672474   -3.143922    1.908572
C       -4.922573   -1.927366    1.410545
C       -5.585604   -0.696441    1.565748
C       -5.278319    0.579875    1.055158
C       -6.383595    1.605796    1.197625
C       -3.302541   -3.406317    0.504766
C       -3.736761   -4.006896   -0.702834
C       -3.287980   -5.292575   -1.016743
C       -2.435603   -5.989222   -0.168923
C       -2.007698   -5.388274    1.007400
C       -2.418741   -4.098987    1.362248
C       -3.984220    2.231475   -0.079889
C       -4.118792    2.396786   -1.479463
C       -3.946023    3.671058   -2.027430
C       -3.640547    4.766213   -1.230491
C       -3.510330    4.594137    0.141160
C       -3.680245    3.342926    0.741223
C        5.107717    0.668602    3.780633
C        4.565295    0.030261    2.520169
C        5.336981   -1.010217    1.983526
C        5.220866   -1.692431    0.751240
C        6.439887   -2.501941    0.361187
C        2.894868    1.720611    2.515227
C        3.385896    2.960043    2.035085
C        2.818850    4.141173    2.521641
C        1.801146    4.120559    3.468284
C        1.334579    2.900280    3.940488
C        1.862298    1.689698    3.479464
C        4.168103   -2.304234   -1.304369
C        4.591947   -1.626789   -2.470519
C        4.538836   -2.299072   -3.695635
C        4.085432   -3.608919   -3.783019
C        3.667883   -4.264054   -2.631000
C        3.690953   -3.635008   -1.382403
H       -6.063071   -3.725625    1.067256
H       -6.512622   -2.855301    2.542416
H       -5.015047   -3.813153    2.468607
H       -6.545919   -0.760868    2.064313
H       -6.213752    2.231612    2.079672
H       -7.351713    1.116550    1.317800
H       -6.425920    2.273971    0.335078
H       -3.614049   -5.756342   -1.944364
H       -1.336422   -5.930307    1.668801
H       -4.050540    3.806272   -3.100238
H       -3.269845    5.451627    0.764618
H        5.435639    1.694754    3.588722
H        5.955178    0.104855    4.173474
H        4.335126    0.730371    4.552055
H        6.230570   -1.252319    2.547932
H        6.856058   -3.010374    1.234903
H        7.215969   -1.827960   -0.019385
H        6.227268   -3.235243   -0.416201
H        3.185898    5.095827    2.153268
H        0.545719    2.884470    4.687964
H        4.864490   -1.784900   -4.596523
H        3.313565   -5.289298   -2.700413
C       -4.649134   -3.286071   -1.686264
C       -1.888615   -3.492159    2.652399
H       -2.319585   -2.488956    2.746581
H       -4.983100   -2.357067   -1.213657
C       -4.494900    1.243218   -2.398485
H       -4.382753    0.313258   -1.828427
C       -3.512827    3.230345    2.249754
H       -3.799371    2.215766    2.545778
C        3.229571   -4.411887   -0.156131
H        3.195247   -3.711292    0.685277
C        5.111955   -0.196948   -2.436566
H        5.074207    0.145391   -1.396719
C        1.313190    0.384479    4.036422
H        1.921019   -0.430365    3.627971
C        4.503781    3.046347    1.004282
H        4.890321    2.034424    0.848393
C        0.749811   -1.057117   -0.608696
H        1.094667   -2.041737   -0.962547
C        0.089644   -0.354246   -1.802638
C       -0.777817   -0.991630   -0.715796
H       -1.135133   -1.960762   -1.105675
C        0.155943   -1.057954   -3.145606
H       -0.664384   -0.760727   -3.813383
H        1.099249   -0.862745   -3.672343
H        0.085993   -2.139497   -2.998558
C       -3.585913    1.148431   -3.629819
H       -3.727581    1.999281   -4.304883
H       -2.530312    1.122111   -3.345686
H       -3.814492    0.241671   -4.199868
C       -5.970635    1.331815   -2.817992
H       -6.638749    1.323266   -1.951456
H       -6.161173    2.254738   -3.377335
H       -6.241767    0.487386   -3.461629
C       -2.048511    3.434472    2.657473
H       -1.386696    2.720447    2.161400
H       -1.703512    4.440073    2.393467
H       -1.928923    3.317176    3.740396
C       -4.405892    4.217621    3.017213
H       -4.089638    5.253394    2.852768
H       -5.455246    4.146897    2.716099
H       -4.347182    4.027069    4.094530
C       -2.311682   -4.296605    3.890500
H       -3.399484   -4.390660    3.964604
H       -1.893111   -5.308922    3.871326
H       -1.954620   -3.809576    4.804823
C       -0.360570   -3.350521    2.598029
H        0.120429   -4.326997    2.477998
H       -0.053815   -2.717364    1.759319
H        0.021543   -2.911662    3.526081
C       -5.903058   -4.100286   -2.035238
H       -5.652254   -5.019638   -2.575518
H       -6.465085   -4.386711   -1.140764
H       -6.569602   -3.515183   -2.678229
C       -3.883109   -2.908677   -2.963240
H       -3.012148   -2.284851   -2.739987
H       -3.521417   -3.802332   -3.483980
H       -4.530621   -2.358636   -3.655341
C        4.218771   -5.530664    0.209055
H        4.291345   -6.267797   -0.598659
H        5.224515   -5.145280    0.397157
H        3.886568   -6.057128    1.110864
C        1.822433   -4.997697   -0.333763
H        1.084980   -4.223923   -0.561337
H        1.791985   -5.738631   -1.139953
H        1.506097   -5.504657    0.583898
C        6.576601   -0.116392   -2.892515
H        7.220323   -0.774364   -2.300719
H        6.683273   -0.408594   -3.943088
H        6.954084    0.907479   -2.794792
C        4.233996    0.746207   -3.270810
H        4.236331    0.460187   -4.328469
H        3.193999    0.741135   -2.930607
H        4.603477    1.775158   -3.206925
C        3.979371    3.556073   -0.345349
H        3.172966    2.927170   -0.732224
H        3.580749    4.572535   -0.258147
H        4.784826    3.578173   -1.087772
C        5.674424    3.917271    1.483837
H        5.379258    4.966282    1.595605
H        6.068297    3.581010    2.448203
H        6.493109    3.884882    0.756733
C       -0.138075    0.160373    3.587817
H       -0.779658    0.986779    3.909668
H       -0.206892    0.078182    2.496500
H       -0.540060   -0.761354    4.019646
C        1.416865    0.315108    5.567088
H        2.442388    0.479091    5.912273
H        0.782467    1.066532    6.049688
H        1.093267   -0.667540    5.927296
H       -3.499533    5.746228   -1.677076
H       -2.103484   -6.991361   -0.426005
H        1.378686    5.050017    3.840312
H        4.056121   -4.116521   -4.743337
C        0.178594    1.135226   -1.855114
C        0.138616    1.896859   -0.647850
C        0.319137    1.836333   -3.041587
C        0.230433    3.266534   -0.647152
H        0.028003    1.360497    0.291600
C        0.416902    3.252566   -3.080945
H        0.359560    1.304409   -3.987709
C        0.371427    3.991269   -1.859665
H        0.203187    3.813062    0.291875
C        0.562172    3.965367   -4.299354
C        0.472677    5.403827   -1.900997
C        0.658096    5.338552   -4.309932
H        0.597244    3.405336   -5.231322
C        0.613284    6.067215   -3.099243
H        0.435636    5.957632   -0.965411
H        0.769466    5.868373   -5.252465
H        0.690291    7.151082   -3.118853
136
Int-3_1b2b.log
Mg       -2.441178    0.287300   -0.811015
Mg        1.773747   -1.360252    0.759104
N       -4.239199   -0.642263   -1.210780
N       -3.313743    2.115583   -0.449049
N        1.599978   -1.620582    2.795584
N        3.775578   -1.856073    0.740198
C       -6.668856   -0.780403   -1.570101
C       -5.412348   -0.011301   -1.221998
C       -5.576528    1.359160   -0.941105
C       -4.624186    2.339240   -0.607301
C       -5.159235    3.746572   -0.440827
C       -4.198709   -2.025771   -1.561446
C       -3.983788   -2.401006   -2.901826
C       -3.892815   -3.758681   -3.216343
C       -4.003441   -4.754262   -2.243711
C       -4.201510   -4.354513   -0.921055
C       -4.297373   -3.008616   -0.559559
C       -2.489514    3.231137   -0.099715
C       -1.818181    3.946082   -1.111228
C       -1.028215    5.039010   -0.754282
C       -0.874391    5.439445    0.575432
C       -1.522340    4.693568    1.560224
C       -2.323706    3.590274    1.250029
C        2.285875   -2.476107    5.000105
C        2.569853   -2.151509    3.548168
C        3.860399   -2.464033    3.087078
C        4.428318   -2.319869    1.804163
C        5.874079   -2.746093    1.661973
C        0.345545   -1.331005    3.408767
C        0.145428   -0.099832    4.063371
C       -1.100808    0.166123    4.638229
C       -2.154405   -0.748139    4.580740
C       -1.938598   -1.949458    3.900706
C       -0.712371   -2.256234    3.305930
C        4.466483   -1.767459   -0.507221
C        5.157156   -0.588380   -0.844263
C        5.789219   -0.510602   -2.087669
C        5.746980   -1.559201   -3.008142
C        5.044916   -2.712806   -2.652810
C        4.397750   -2.836244   -1.421180
H       -6.600559   -1.201537   -2.578378
H       -7.552214   -0.142116   -1.518476
H       -6.808418   -1.628091   -0.891881
H       -6.595849    1.719699   -1.010612
H       -4.954588    4.136112    0.560905
H       -6.235509    3.781807   -0.615608
H       -4.668508    4.429774   -1.141719
H       -3.725699   -4.044209   -4.253560
H       -4.280549   -5.111649   -0.142639
H       -0.514582    5.591002   -1.539001
H       -1.408397    4.979083    2.604817
H        1.990330   -1.583813    5.559949
H        3.158725   -2.916282    5.484470
H        1.450857   -3.180300    5.079484
H        4.523628   -2.882096    3.834927
H        5.974873   -3.533715    0.908375
H        6.274419   -3.113890    2.607956
H        6.495169   -1.912200    1.320409
H       -1.247788    1.115680    5.149934
H       -2.746597   -2.675881    3.835248
H        6.326659    0.401097   -2.342414
H        4.996654   -3.544419   -3.353899
C       -3.833393   -1.358914   -3.978274
H       -3.748537   -1.826330   -4.962992
H       -4.679175   -0.663752   -4.004537
C       -4.487572   -2.618616    0.881733
H       -3.613806   -2.082536    1.271502
H       -5.348269   -1.956005    1.021266
H       -4.637882   -3.503853    1.506083
C       -3.934754   -6.212835   -2.613944
H       -2.932111   -0.753662   -3.820609
H       -3.559087   -6.819422   -1.784377
H       -4.924983   -6.603555   -2.880485
H       -3.279493   -6.376969   -3.474870
C       -1.943732    3.535979   -2.554592
H       -2.988522    3.430711   -2.865084
H       -1.464271    4.268192   -3.209566
H       -1.454742    2.570200   -2.735556
C       -2.991123    2.804832    2.347977
H       -2.835816    3.287363    3.316984
H       -4.069841    2.702508    2.190964
H       -2.588291    1.787464    2.419236
C       -0.037678    6.642329    0.923969
H       -0.491712    7.566143    0.545742
H        0.075692    6.750799    2.006625
H        0.962611    6.569914    0.483994
C        3.638985   -4.091641   -1.081793
H        2.568569   -3.887267   -0.959042
H        3.744655   -4.836472   -1.875274
H        3.983642   -4.543209   -0.145138
C        5.211391    0.571004    0.113334
H        4.207765    0.944513    0.343473
H        5.671973    0.296560    1.069150
H        5.780679    1.401328   -0.311366
C        6.410316   -1.438593   -4.355501
H        5.713695   -1.049751   -5.108828
H        7.265301   -0.756472   -4.321524
H        6.766836   -2.408746   -4.715556
C       -0.525582   -3.553453    2.564825
H       -1.402255   -4.196883    2.677786
H       -0.380839   -3.377660    1.491076
H        0.351084   -4.105428    2.919638
C        1.255321    0.913582    4.151092
H        1.708748    1.097030    3.171833
H        0.884674    1.864294    4.544074
H        2.068462    0.578988    4.806061
C       -3.471348   -0.463773    5.254933
H       -3.647002    0.611318    5.355407
H       -4.309750   -0.891872    4.696833
H       -3.500813   -0.894105    6.263881
C        0.526273   -1.468022   -0.930277
H        0.645485   -2.432819   -1.444975
C        0.648769   -0.332106   -1.962488
C       -0.724865   -0.747863   -1.437804
H       -1.197175   -1.371617   -2.215076
C        1.005198   -0.699976   -3.388944
H        0.671383    0.057276   -4.112793
H        2.086432   -0.835812   -3.522918
H        0.521428   -1.644497   -3.655117
C        1.253473    0.930797   -1.450433
C        2.133989    1.702361   -2.190068
C        0.969422    1.366632   -0.116412
C        2.759095    2.861482   -1.662421
H        2.380332    1.417423   -3.208396
C        1.556688    2.485850    0.427393
H        0.213478    0.824911    0.452655
C        3.671111    3.638834   -2.423952
C        2.479624    3.262047   -0.319378
H        1.291893    2.807456    1.431311
C        4.277737    4.750345   -1.884834
H        3.885471    3.337741   -3.446877
C        3.122459    4.408913    0.210761
C        4.003827    5.140417   -0.553098
H        4.973581    5.333263   -2.482638
H        2.910035    4.699676    1.237142
H        4.493432    6.016165   -0.135790
130
Int-3.log
Mg       -2.166104    0.750062    0.696790
Mg        2.219883   -0.400797   -0.536293
N       -2.767237    2.703068    0.372194
N       -4.102540    0.027889    0.675258
N        2.125765   -0.749563   -2.570583
N        4.291081   -0.543953   -0.493612
C       -4.370208    4.540763    0.041218
C       -4.037553    3.074067    0.217503
C       -5.132589    2.187679    0.234122
C       -5.174976    0.804224    0.481100
C       -6.557572    0.190011    0.557382
C       -1.760093    3.716133    0.402658
C       -1.355177    4.262876    1.635558
C       -0.331580    5.212647    1.648643
C        0.303329    5.635402    0.479173
C       -0.112800    5.072800   -0.728486
C       -1.131781    4.118834   -0.789672
C       -4.326945   -1.346356    0.995301
C       -4.398655   -1.741498    2.346975
C       -4.607604   -3.088412    2.647495
C       -4.740084   -4.058289    1.650362
C       -4.644531   -3.643872    0.321211
C       -4.431013   -2.306533   -0.027438
C        3.015485   -1.345807   -4.788636
C        3.199480   -1.036116   -3.316916
C        4.524586   -1.058311   -2.848545
C        5.041781   -0.790244   -1.564676
C        6.550656   -0.778966   -1.443642
C        0.866314   -0.642503   -3.234631
C       -0.003933   -1.746508   -3.291165
C       -1.229551   -1.606118   -3.950526
C       -1.620586   -0.405717   -4.545653
C       -0.744479    0.679536   -4.461104
C        0.488206    0.587341   -3.810889
C        4.920814   -0.291709    0.762645
C        5.383100   -1.343303    1.576497
C        5.917103   -1.039896    2.834526
C        6.013703    0.266399    3.307260
C        5.557379    1.294388    2.476571
C        5.008027    1.041664    1.221007
H       -4.067988    5.112292    0.925103
H       -5.439596    4.688222   -0.117205
H       -3.826423    4.972399   -0.804290
H       -6.099074    2.654108    0.085109
H       -6.664966   -0.641742   -0.145172
H       -7.330086    0.930281    0.344235
H       -6.739958   -0.224441    1.554558
H       -0.020851    5.631681    2.604226
H        0.368581    5.383439   -1.654362
H       -4.668196   -3.387286    3.692520
H       -4.739752   -4.381535   -0.473840
H        2.306939   -2.168383   -4.927530
H        3.963269   -1.618663   -5.255046
H        2.599378   -0.487176   -5.325312
H        5.270473   -1.284468   -3.601388
H        6.888606    0.115878   -0.912367
H        7.024526   -0.806675   -2.426230
H        6.906802   -1.639140   -0.868193
H       -1.890028   -2.469268   -4.010223
H       -1.023713    1.626026   -4.920864
H        6.267767   -1.858866    3.460870
H        5.627731    2.325827    2.817983
C       -2.006810    3.831004    2.922312
H       -1.627553    4.415214    3.765062
H       -3.095646    3.945716    2.892719
C       -1.545658    3.529193   -2.110506
H       -1.331978    2.455393   -2.160823
H       -2.619552    3.640134   -2.294803
H       -1.011921    4.011241   -2.933924
C        1.382428    6.685898    0.518468
H       -1.806285    2.774312    3.136338
H        2.055744    6.600760   -0.339725
H        0.955845    7.696776    0.498853
H        1.985020    6.607157    1.428687
C       -4.238723   -0.730790    3.451604
H       -4.923287    0.116404    3.339877
H       -4.419248   -1.189138    4.427580
H       -3.221797   -0.318163    3.465400
C       -4.310845   -1.907877   -1.473618
H       -4.502550   -2.762299   -2.128477
H       -5.011034   -1.110525   -1.743623
H       -3.306786   -1.532967   -1.704761
C       -4.953616   -5.506581    2.005966
H       -5.720566   -5.620146    2.779422
H       -5.265658   -6.090651    1.135429
H       -4.034254   -5.960022    2.395906
C        4.520305    2.179914    0.364388
H        3.426427    2.170096    0.271846
H        4.798670    3.142149    0.802891
H        4.930136    2.134204   -0.649897
C        5.339084   -2.782816    1.130368
H        5.010133   -3.434314    1.946461
H        4.667124   -2.925938    0.281521
H        6.332647   -3.136232    0.826134
C        6.566405    0.565976    4.675975
H        7.148242   -0.274287    5.065811
H        7.215328    1.447955    4.662445
H        5.761464    0.768575    5.393133
C        1.400065    1.783292   -3.732129
H        0.987491    2.624350   -4.295610
H        1.537564    2.111727   -2.694831
H        2.399205    1.569688   -4.125661
C        0.381000   -3.060231   -2.668168
H        0.446561   -2.988819   -1.576705
H       -0.357784   -3.832089   -2.899378
H        1.358325   -3.408123   -3.018836
C       -2.949847   -0.274735   -5.242701
H       -3.345762   -1.251639   -5.535204
H       -3.696415    0.200227   -4.594320
H       -2.869674    0.339952   -6.145120
C        1.165494    0.278010    1.152459
H        1.780210    0.990348    1.720283
C        0.568736   -0.762576    2.089422
C        0.445595   -2.167644    1.558510
C        1.616666   -2.905854    1.310244
C       -0.779128   -2.809209    1.350061
C        1.569061   -4.229315    0.873678
C       -0.835381   -4.132827    0.908711
C        0.336039   -4.849766    0.669090
H        2.579204   -2.435269    1.507239
H       -1.699878   -2.269070    1.549367
H        2.492316   -4.776633    0.699007
H       -1.804015   -4.600177    0.754374
H        0.290056   -5.880475    0.327267
C       -0.323360    0.350782    1.601231
H       -0.393732    1.084853    2.424184
C        0.982445   -0.754225    3.555919
H        0.221722   -1.223823    4.194899
H        1.924229   -1.293814    3.719817
H        1.124192    0.276241    3.899306
166
Int-4_1a2a.log
Mg        2.670343    0.413779   -0.243903
N       -4.133176    0.829736    0.585861
N       -3.389644   -2.053268   -0.135167
Mg       -2.394635   -0.318408    0.423713
N        3.398187    2.194408   -1.014814
N        4.307019   -0.657294   -0.902765
C       -6.537670    0.999726    1.167861
C       -5.288044    0.208263    0.834990
C       -5.482048   -1.186942    0.763804
C       -4.678230   -2.195740    0.198046
C       -5.389430   -3.502096   -0.083899
C       -4.151431    2.253950    0.425295
C       -3.632218    3.091907    1.444383
C       -3.657222    4.475864    1.249357
C       -4.161297    5.039261    0.082805
C       -4.644450    4.210377   -0.918852
C       -4.652898    2.819098   -0.772508
C       -2.773341   -3.128364   -0.862357
C       -2.149383   -4.198845   -0.178336
C       -1.601587   -5.245981   -0.927000
C       -1.644755   -5.249960   -2.315206
C       -2.223973   -4.175898   -2.978480
C       -2.788678   -3.105757   -2.277768
C        4.759785    3.551517   -2.567146
C        4.438393    2.255793   -1.850957
C        5.276360    1.168612   -2.165876
C        5.245329   -0.162798   -1.711854
C        6.363315   -1.062568   -2.188368
C        2.664720    3.388708   -0.723898
C        1.610575    3.799089   -1.571023
C        0.869265    4.931079   -1.218279
C        1.160094    5.653945   -0.068644
C        2.198922    5.241539    0.758740
C        2.961261    4.107916    0.461017
C        4.388537   -2.021936   -0.478738
C        3.735327   -3.029223   -1.225381
C        3.716491   -4.331570   -0.717602
C        4.335787   -4.647821    0.485881
C        5.002202   -3.655662    1.195473
C        5.047829   -2.337677    0.731573
H       -6.309879    1.972887    1.604347
H       -7.166782    0.433345    1.859247
H       -7.127491    1.173829    0.261783
H       -6.479661   -1.510021    1.038889
H       -5.538715   -3.623273   -1.162078
H       -6.367140   -3.528437    0.399509
H       -4.804761   -4.363406    0.243302
H       -3.269105    5.128461    2.024190
H       -5.024807    4.648902   -1.837997
H       -1.131782   -6.075934   -0.405334
H       -2.243629   -4.167155   -4.065556
H        4.568783    4.426423   -1.943284
H        4.124655    3.648002   -3.455363
H        5.799493    3.567905   -2.899726
H        6.083284    1.399784   -2.851384
H        6.932903   -1.451976   -1.338545
H        7.047238   -0.531024   -2.851646
H        5.964344   -1.933112   -2.718044
H        0.048571    5.249787   -1.855278
H        2.414668    5.807337    1.659898
H        3.205252   -5.111661   -1.275628
H        5.496592   -3.908556    2.130071
C       -3.066623    2.514114    2.734542
H       -2.489192    1.624779    2.451734
C       -5.164228    1.974054   -1.931959
H       -5.229956    0.935200   -1.595116
C       -2.024874   -4.248840    1.337041
H       -2.489854   -3.345028    1.743498
C       -3.384916   -1.951498   -3.070543
H       -3.768160   -1.218463   -2.352986
C        5.789149   -1.279032    1.536194
H        5.858861   -0.381496    0.913019
C        3.053010   -2.725276   -2.551516
H        3.357760   -1.717499   -2.853331
C        4.091257    3.676832    1.389371
H        4.178455    2.585940    1.302715
C        1.249318    3.029183   -2.833258
H        2.060540    2.321792   -3.034277
C       -0.462101    0.428755    0.809004
C        0.917372   -0.294195    0.700865
C        0.392762    0.202540    2.037507
H       -0.393245    1.480738    0.501070
C       -0.006536   -0.786536    3.104072
H        0.792315   -1.379760    0.607890
C        0.976983   -1.545279    3.758550
C       -1.325554   -0.929242    3.551694
C        0.659489   -2.399053    4.811076
C       -1.657218   -1.789682    4.600741
C       -0.663313   -2.526995    5.239679
H        2.007898   -1.464014    3.425273
H       -2.108772   -0.322901    3.100582
H        1.445520   -2.972600    5.296528
H       -2.691656   -1.870484    4.925867
H       -0.913927   -3.191941    6.061963
H       -1.221809   -6.079061   -2.876237
H       -4.169036    6.118443   -0.044815
H        0.575346    6.533407    0.186719
H        4.305220   -5.665324    0.866022
C       -0.549356   -4.243198    1.758286
H       -0.017325   -3.385054    1.340580
H       -0.463242   -4.189124    2.846945
H       -0.037058   -5.151512    1.421165
C       -2.738547   -5.460515    1.955745
H       -3.806551   -5.483627    1.718898
H       -2.301465   -6.402470    1.605805
H       -2.639846   -5.436498    3.046257
C       -4.562922   -2.395041   -3.949784
H       -4.246766   -3.121464   -4.706535
H       -5.357790   -2.858987   -3.358000
H       -4.994390   -1.536553   -4.476406
C       -2.309564   -1.259931   -3.921756
H       -1.479684   -0.904580   -3.302908
H       -1.893109   -1.944096   -4.669176
H       -2.729452   -0.401610   -4.456406
C       -4.167150    2.072246    3.711457
H       -4.800730    2.922315    3.989942
H       -4.807266    1.296099    3.286904
H       -3.721637    1.671972    4.628958
C       -2.094697    3.453410    3.454295
H       -1.312550    3.822484    2.784671
H       -2.608929    4.316530    3.893101
H       -1.611533    2.918449    4.277809
C       -6.562208    2.398348   -2.405765
H       -7.282390    2.427841   -1.582655
H       -6.549335    3.392820   -2.864942
H       -6.937108    1.697591   -3.159697
C       -4.175973    2.016097   -3.106468
H       -4.060541    3.037510   -3.486042
H       -3.185397    1.660976   -2.808269
H       -4.529050    1.390561   -3.934076
C       -0.032923    2.208687   -2.630319
H        0.064366    1.504443   -1.797206
H       -0.881804    2.864715   -2.408720
H       -0.272794    1.640396   -3.536329
C        1.117001    3.938596   -4.062607
H        0.256969    4.611683   -3.979017
H        2.007739    4.558191   -4.207557
H        0.970417    3.336491   -4.965892
C        5.443962    4.269468    0.962227
H        6.231303    3.967537    1.662135
H        5.741698    3.936395   -0.034315
H        5.401196    5.364632    0.957006
C        3.830905    4.005602    2.864004
H        3.898081    5.081793    3.059134
H        2.846781    3.661748    3.192982
H        4.587090    3.521700    3.490994
C        5.012291   -0.896897    2.803824
H        4.008979   -0.530625    2.561550
H        4.894864   -1.759810    3.468866
H        5.534187   -0.111268    3.361761
C        7.220870   -1.704949    1.888909
H        7.234999   -2.557740    2.576206
H        7.788345   -1.990077    0.997284
H        7.752469   -0.882289    2.379515
C        1.524621   -2.721837   -2.409205
H        1.151029   -3.702594   -2.097742
H        1.189684   -1.995051   -1.662334
H        1.048469   -2.473323   -3.364131
C        3.488834   -3.685786   -3.666939
H        4.577945   -3.714969   -3.776197
H        3.147790   -4.709481   -3.478627
H        3.060646   -3.372150   -4.625225
C        1.095080    1.406906    2.649882
H        0.453253    1.936722    3.364311
H        2.007060    1.116126    3.189499
H        1.368417    2.120717    1.863682
172
Int-4_1a2b.log
Mg        2.739544    0.206976   -0.057252
N       -3.862305    2.094708    0.241369
N       -3.896317   -0.290055   -1.600709
Mg       -2.574529    0.532967   -0.236175
N        4.037848    1.831180   -0.125638
N        4.269967   -1.193454   -0.178434
C       -5.867518    3.515614   -0.033430
C       -5.041505    2.285519   -0.351669
C       -5.592250    1.428919   -1.325416
C       -5.069815    0.266780   -1.918540
C       -5.919873   -0.364409   -2.999192
C       -3.374361    3.093223    1.141856
C       -3.452553    2.870654    2.537963
C       -2.935375    3.844789    3.397305
C       -2.336777    4.999978    2.906743
C       -2.243521    5.194795    1.534999
C       -2.757132    4.259204    0.631980
C       -3.497097   -1.489260   -2.276775
C       -3.921045   -2.749005   -1.792711
C       -3.407940   -3.902094   -2.393601
C       -2.517982   -3.829233   -3.459129
C       -2.143845   -2.586392   -3.955223
C       -2.626446   -1.403585   -3.386738
C        6.230311    2.912655   -0.508269
C        5.356483    1.689639   -0.310689
C        6.032924    0.460069   -0.392091
C        5.549358   -0.862121   -0.357697
C        6.590258   -1.935982   -0.599272
C        3.506080    3.161855   -0.114923
C        3.218173    3.813428   -1.337385
C        2.689879    5.106834   -1.300664
C        2.451768    5.754866   -0.094514
C        2.726038    5.101415    1.101011
C        3.247049    3.803545    1.120164
C        3.918426   -2.581816   -0.161440
C        3.671825   -3.266704   -1.373460
C        3.306791   -4.615504   -1.319405
C        3.192984   -5.283953   -0.106831
C        3.421928   -4.596686    1.080027
C        3.775345   -3.244103    1.081966
H       -5.764616    3.820584    1.009448
H       -6.922518    3.340419   -0.254190
H       -5.535992    4.359901   -0.648325
H       -6.562316    1.734369   -1.699847
H       -5.349670   -0.467671   -3.927425
H       -6.811822    0.230978   -3.199406
H       -6.232427   -1.373309   -2.714195
H       -2.993580    3.695965    4.470894
H       -1.759664    6.090480    1.155201
H       -3.710845   -4.875698   -2.017534
H       -1.465672   -2.530546   -4.803127
H        5.912429    3.753811    0.109840
H        6.174689    3.246647   -1.550603
H        7.274628    2.681857   -0.289523
H        7.102965    0.543965   -0.543452
H        6.387551   -2.844101   -0.029294
H        7.589875   -1.572317   -0.353265
H        6.590179   -2.217849   -1.658511
H        2.464564    5.616968   -2.233234
H        2.530426    5.609860    2.040286
H        3.113067   -5.151578   -2.244908
H        3.313859   -5.120431    2.024804
C       -4.091786    1.607249    3.101238
H       -3.838400    0.786274    2.416376
C       -2.598660    4.496011   -0.863844
H       -3.273445    3.810463   -1.385775
C       -4.909765   -2.877139   -0.642564
H       -5.331650   -1.884330   -0.456003
C       -2.218331   -0.063213   -3.979070
H       -2.808332    0.710222   -3.475622
C        4.020491   -2.524578    2.401987
H        3.855577   -1.455191    2.219868
C        3.762849   -2.572165   -2.724692
H        4.249877   -1.603865   -2.568616
C        3.553750    3.130050    2.451780
H        3.514147    2.047180    2.282388
C        3.440107    3.129269   -2.679047
H        4.096888    2.269989   -2.510128
C       -0.575518    0.524411    0.453989
C        0.682932   -0.287577    0.053421
C        0.090425   -0.424399    1.443752
H       -0.328965    1.560846    0.726247
C       -0.572301   -1.698714    1.889722
H        0.411546   -1.135960   -0.585101
C       -0.296402   -2.925117    1.314597
C       -1.448289   -1.680676    3.016126
C       -0.851362   -4.134800    1.811926
C       -1.992385   -2.830437    3.533242
C       -1.709590   -4.094746    2.953913
H        0.386401   -2.979911    0.471331
H       -1.679335   -0.726889    3.481189
H       -2.650491   -2.785212    4.398705
H       -2.127746   -4.738500   -3.908475
H       -1.937975    5.741533    3.593740
H        2.051431    6.765147   -0.085731
H        2.920696   -6.335699   -0.084093
C       -4.212043   -3.327135    0.645641
H       -3.407663   -2.643402    0.931273
H       -4.925107   -3.375545    1.476280
H       -3.765595   -4.319793    0.529406
C       -6.076808   -3.817641   -0.976247
H       -6.578401   -3.535939   -1.908009
H       -5.743456   -4.855575   -1.082250
H       -6.820363   -3.796571   -0.172118
C       -2.535424    0.026864   -5.478700
H       -1.939345   -0.683638   -6.061777
H       -3.590482   -0.181740   -5.682968
H       -2.309985    1.030463   -5.855993
C       -0.737274    0.240319   -3.720647
H       -0.499535    0.227014   -2.651296
H       -0.095738   -0.499942   -4.211017
H       -0.472323    1.226433   -4.117155
C       -5.625454    1.697379    3.143948
H       -5.945014    2.545476    3.760287
H       -6.055692    1.817586    2.147679
H       -6.049376    0.786051    3.580648
C       -3.564703    1.224902    4.488225
H       -2.471065    1.229043    4.526904
H       -3.929848    1.907202    5.264223
H       -3.913726    0.222430    4.755910
C       -2.978440    5.920957   -1.288307
H       -3.977844    6.198045   -0.937449
H       -2.274054    6.664348   -0.899742
H       -2.966139    6.005647   -2.380352
C       -1.170765    4.161683   -1.319441
H       -0.436954    4.809406   -0.828924
H       -0.900746    3.128522   -1.079251
H       -1.070680    4.297088   -2.402599
C        2.115308    2.586837   -3.233480
H        1.628353    1.909176   -2.524777
H        1.414848    3.404805   -3.434939
H        2.277908    2.042146   -4.170407
C        4.125656    4.032410   -3.712532
H        3.480253    4.860710   -4.024221
H        5.053383    4.464488   -3.323905
H        4.369762    3.458238   -4.612772
C        4.973794    3.451370    2.945146
H        5.156396    2.978828    3.916826
H        5.738710    3.091442    2.253042
H        5.106494    4.532527    3.066932
C        2.535788    3.470974    3.547379
H        2.649081    4.502482    3.899355
H        1.505225    3.344304    3.204166
H        2.688623    2.819865    4.414330
C        3.058632   -2.962157    3.512958
H        2.016612   -2.931799    3.183407
H        3.273630   -3.978509    3.861195
H        3.165179   -2.301240    4.379987
C        5.474250   -2.679165    2.876665
H        5.724594   -3.736893    3.017735
H        6.186114   -2.255437    2.164005
H        5.619778   -2.169138    3.835618
C        2.361350   -2.296268   -3.288814
H        1.817599   -3.231460   -3.462192
H        1.762278   -1.694057   -2.599017
H        2.425755   -1.761694   -4.243592
C        4.607269   -3.352742   -3.741212
H        5.600582   -3.590721   -3.347765
H        4.130748   -4.297094   -4.025665
H        4.736234   -2.766391   -4.657502
C        0.860458    0.234166    2.582739
H        0.212680    0.533788    3.416287
H        1.633503   -0.426551    2.998721
H        1.337317    1.151999    2.219667
C       -0.567815   -5.392263    1.218362
H        0.089535   -5.421148    0.353253
C       -1.106589   -6.551842    1.728067
H       -0.880337   -7.507568    1.262287
C       -2.247577   -5.305673    3.457669
H       -2.899894   -5.267303    4.327435
C       -1.954473   -6.509829    2.859171
H       -2.373029   -7.431861    3.253782
173
Int-4_1a2c.log
Mg        2.602415    0.520318   -0.060278
Mg       -2.586223   -0.509392   -0.055810
N        4.450617   -0.377881    0.370861
N        3.427746    2.034849   -1.198153
N       -3.388153   -2.030030   -1.203308
N       -4.441353    0.370343    0.370560
C        6.916044   -0.577046    0.127428
C        5.601133    0.161959   -0.029361
C        5.721015    1.408368   -0.679008
C        4.749588    2.231325   -1.272840
C        5.289139    3.373272   -2.107247
C        4.450608   -1.694008    0.942082
C        4.646527   -1.882145    2.334014
C        4.586612   -3.182730    2.847442
C        4.334193   -4.278798    2.032147
C        4.145895   -4.083494    0.670413
C        4.204139   -2.807151    0.102840
C        2.580756    2.838890   -2.031497
C        1.977712    4.012451   -1.524300
C        1.129573    4.746038   -2.360992
C        0.866883    4.342344   -3.663651
C        1.461279    3.184670   -4.151643
C        2.324632    2.422158   -3.360422
C       -5.249343   -3.360376   -2.148401
C       -4.707374   -2.231767   -1.293101
C       -5.689317   -1.418757   -0.700239
C       -5.584389   -0.174408   -0.045848
C       -6.904575    0.558324    0.096255
C       -2.529031   -2.810683   -2.041943
C       -2.385399   -2.466918   -3.407518
C       -1.530164   -3.231484   -4.206440
C       -0.832899   -4.313394   -3.685078
C       -0.966583   -4.630507   -2.338136
C       -1.797543   -3.889975   -1.491297
C       -4.453988    1.680156    0.955100
C       -4.188782    2.801952    0.133156
C       -4.142252    4.072096    0.715243
C       -4.359298    4.253174    2.074604
C       -4.629068    3.148790    2.872989
C       -4.678787    1.853717    2.344903
H        7.678713    0.090267    0.539237
H        7.270680   -0.894764   -0.859267
H        6.835426   -1.461690    0.757508
H        6.745016    1.715927   -0.861943
H        4.725515    4.293534   -1.941706
H        5.198359    3.140356   -3.173707
H        6.342782    3.554530   -1.888419
H        4.746166   -3.337754    3.911105
H        3.958213   -4.940510    0.028541
H        0.668005    5.653590   -1.980127
H        1.254266    2.867042   -5.170476
H       -4.577517   -4.219447   -2.174854
H       -5.378675   -3.020484   -3.181882
H       -6.227873   -3.679803   -1.782906
H       -6.709429   -1.732513   -0.896415
H       -7.669652   -0.112508    0.497734
H       -7.248136    0.876080   -0.894342
H       -6.835313    1.442601    0.728229
H       -1.409755   -2.974228   -5.255532
H       -0.408449   -5.469192   -1.934485
H       -3.939847    4.935501    0.086562
H       -4.810630    3.292922    3.934700
C        4.963177   -0.737426    3.290115
H        4.775379    0.200700    2.755516
C        4.039617   -2.670125   -1.404237
H        4.076619   -1.602689   -1.648261
C        2.224458    4.510894   -0.108382
H        2.874607    3.784125    0.390252
C        2.944616    1.159772   -3.943419
H        3.704509    0.805983   -3.239403
C       -5.015685    0.698980    3.282281
H       -4.820340   -0.233578    2.740613
C       -3.992516    2.680192   -1.371503
H       -4.018393    1.614728   -1.625858
C       -1.917212   -4.262571   -0.019416
H       -2.087296   -3.334951    0.541448
C       -3.097259   -1.266423   -4.017164
H       -3.875214   -0.944524   -3.318184
C        0.714992   -0.314197    0.395595
C       -0.698614    0.325099    0.396938
H       -0.648213    1.404833    0.208114
C        0.003595   -0.008919    1.703056
H        0.664014   -1.390180    0.186006
C        0.471116    1.138510    2.566719
C       -0.460595    2.020995    3.134769
C        1.823307    1.355857    2.854302
C       -0.057075    3.065166    3.962191
C        2.239448    2.409062    3.672713
C        1.297495    3.266111    4.235703
H       -1.514877    1.892389    2.905326
H        2.564828    0.652186    2.478220
H       -0.802640    3.733088    4.386082
H        3.297624    2.546587    3.880959
H        1.613334    4.082684    4.879501
C       -0.482211   -1.175761    2.530045
C        0.429777   -2.109569    3.044114
C       -1.836182   -1.359117    2.835528
C        0.005842   -3.172125    3.837882
C       -2.272879   -2.430327    3.619178
C       -1.349813   -3.340505    4.128115
H        1.483704   -2.003916    2.801523
H       -2.560399   -0.618209    2.499066
H        0.736219   -3.879650    4.222244
H       -3.331065   -2.541888    3.841707
H       -1.680983   -4.171664    4.744956
H        0.204411    4.927189   -4.296105
H        4.290659   -5.278724    2.455181
H       -0.180684   -4.903862   -4.323007
H       -4.323907    5.248513    2.509060
C        0.918960    4.597155    0.691632
H        0.400603    3.635352    0.720494
H        1.121743    4.893357    1.724925
H        0.234047    5.335291    0.259332
C        2.945089    5.867968   -0.092359
H        3.904197    5.833180   -0.618080
H        2.336344    6.646357   -0.566038
H        3.140268    6.182425    0.938783
C        3.646660    1.410494   -5.285412
H        2.935922    1.692654   -6.069766
H        4.390882    2.209837   -5.212286
H        4.158627    0.502228   -5.621738
C        1.892649    0.051207   -4.087763
H        1.409754   -0.176839   -3.132230
H        1.105739    0.351840   -4.787707
H        2.346325   -0.869928   -4.470011
C        6.442371   -0.742747    3.712640
H        6.689206   -1.668335    4.245025
H        7.118980   -0.659842    2.859424
H        6.648994    0.094883    4.388202
C        4.083297   -0.759496    4.549103
H        3.017955   -0.803498    4.311868
H        4.320713   -1.617443    5.187506
H        4.255757    0.142094    5.146241
C        5.198299   -3.346313   -2.153682
H        6.168761   -2.956166   -1.832761
H        5.203619   -4.428280   -1.980556
H        5.105559   -3.183602   -3.233230
C        2.691174   -3.216000   -1.890109
H        2.599137   -4.289365   -1.692808
H        1.852544   -2.715314   -1.398620
H        2.582688   -3.071782   -2.969945
C       -2.122623   -0.092167   -4.189394
H       -1.648954    0.183589   -3.241893
H       -1.322817   -0.353060   -4.890767
H       -2.640357    0.790072   -4.582620
C       -3.784682   -1.588612   -5.351035
H       -3.058902   -1.811823   -6.140543
H       -4.454676   -2.450094   -5.266978
H       -4.375972   -0.730771   -5.689334
C       -3.124192   -5.174892    0.249948
H       -3.167559   -5.440296    1.311916
H       -4.069008   -4.692059   -0.009930
H       -3.045047   -6.103628   -0.327119
C       -0.648102   -4.904880    0.549241
H       -0.490660   -5.915929    0.155530
H        0.242573   -4.309097    0.331459
H       -0.735271   -4.987493    1.635678
C       -4.159913    0.703905    4.558165
H       -3.089682    0.743089    4.343079
H       -4.403974    1.557608    5.199709
H       -4.350286   -0.201707    5.143816
C       -6.501996    0.703987    3.679350
H       -6.754531    1.623215    4.220022
H       -7.164269    0.635349    2.813878
H       -6.723185   -0.141887    4.339882
C       -2.638425    3.238592   -1.826993
H       -2.559490    4.312473   -1.626870
H       -1.806618    2.745433   -1.317061
H       -2.505884    3.095654   -2.904396
C       -5.141344    3.355129   -2.137113
H       -6.114818    2.953113   -1.840734
H       -5.159381    4.434912   -1.951519
H       -5.025014    3.205857   -3.216351
136
Int-4_1b2b.log
Mg        2.789536   -0.966936   -0.111086
Mg       -2.143242   -0.004777    0.867803
N        4.677925   -0.169123   -0.266361
N        3.491050   -2.872785    0.207943
N       -2.408769    1.260348    2.468062
N       -4.048654   -0.775423    1.013920
C        7.125796   -0.133958   -0.035226
C        5.790984   -0.845331    0.018967
C        5.821117   -2.207490    0.377799
C        4.776632   -3.149104    0.443507
C        5.173442   -4.562599    0.813638
C        4.776214    1.199206   -0.660504
C        4.912359    1.527993   -2.023447
C        4.952325    2.873987   -2.392612
C        4.854200    3.903384   -1.453767
C        4.697260    3.550170   -0.112613
C        4.649528    2.217001    0.303034
C        2.544025   -3.940964    0.231331
C        2.307834   -4.696056   -0.935312
C        1.351483   -5.712276   -0.898694
C        0.618115   -5.999561    0.255133
C        0.852313   -5.219532    1.388139
C        1.797294   -4.189797    1.397190
C       -3.450554    1.996460    4.571652
C       -3.420997    1.131864    3.329000
C       -4.494617    0.233281    3.172773
C       -4.812185   -0.616556    2.095716
C       -6.110119   -1.387896    2.207883
C       -1.422473    2.262363    2.717938
C       -0.238207    1.923717    3.397721
C        0.721207    2.915666    3.618698
C        0.547774    4.225513    3.169760
C       -0.624953    4.528220    2.474238
C       -1.611954    3.571104    2.232023
C       -4.525038   -1.580488   -0.062828
C       -4.102059   -2.917687   -0.180832
C       -4.527799   -3.665921   -1.281258
C       -5.354471   -3.128043   -2.268920
C       -5.750433   -1.795518   -2.134236
C       -5.350685   -1.008736   -1.051528
H        7.325234    0.242538   -1.043728
H        7.941821   -0.797530    0.254896
H        7.129905    0.738874    0.625419
H        6.805158   -2.598763    0.607215
H        4.613307   -4.905413    1.689563
H        6.240396   -4.630150    1.031300
H        4.939176   -5.262627    0.005450
H        5.057113    3.123486   -3.447091
H        4.605146    4.334327    0.636907
H        1.173590   -6.294560   -1.801281
H        0.283857   -5.414828    2.295751
H       -2.524117    1.889794    5.144702
H       -4.293694    1.737470    5.213877
H       -3.528911    3.056006    4.307358
H       -5.213145    0.233135    3.983845
H       -6.811703   -1.095915    1.420069
H       -6.588075   -1.220732    3.174432
H       -5.934536   -2.461114    2.082130
H        1.628403    2.653859    4.160650
H       -0.778679    5.540728    2.104770
H       -4.199029   -4.700176   -1.367472
H       -6.388534   -1.350526   -2.896137
C        4.992828    0.448696   -3.070120
H        5.122402    0.880835   -4.065888
H        5.822826   -0.243118   -2.890347
H        4.080297   -0.159258   -3.087400
C        4.442477    1.878089    1.755202
H        3.456976    1.423730    1.918234
H        5.187144    1.165669    2.124914
H        4.493690    2.776921    2.375404
C        4.935316    5.347314   -1.875229
H        4.433671    6.002985   -1.157287
H        5.977547    5.682410   -1.949699
H        4.474407    5.505094   -2.855275
C        3.064291   -4.409173   -2.205546
H        2.913677   -3.375649   -2.537749
H        4.145403   -4.538530   -2.083622
H        2.735574   -5.070662   -3.011417
C        2.003674   -3.353741    2.631865
H        1.414214   -3.739877    3.467906
H        3.054088   -3.324784    2.940439
H        1.693100   -2.314978    2.461977
C       -0.378481   -7.129021    0.275815
H       -0.966151   -7.162458   -0.647398
H        0.122588   -8.100143    0.373844
H       -1.073503   -7.034750    1.115172
C       -5.783284    0.430159   -0.953923
H       -4.923597    1.109022   -0.937107
H       -6.411736    0.706181   -1.804919
H       -6.352305    0.631584   -0.039768
C       -3.199607   -3.531000    0.856034
H       -3.066861   -4.600270    0.671760
H       -2.204485   -3.069924    0.842312
H       -3.595938   -3.405862    1.869430
C       -5.825429   -3.964500   -3.429935
H       -5.105696   -4.751518   -3.674594
H       -6.780890   -4.455549   -3.205789
H       -5.976989   -3.356117   -4.326888
C       -2.847147    3.931437    1.450488
H       -2.862397    4.999386    1.217832
H       -2.887122    3.387363    0.499747
H       -3.767790    3.687812    1.990921
C       -0.003109    0.513017    3.867178
H        0.089034   -0.169522    3.012527
H        0.919510    0.444614    4.450528
H       -0.825136    0.139601    4.487123
C        1.603644    5.275497    3.398022
H        2.268954    5.002257    4.222494
H        2.226131    5.413364    2.505186
H        1.158690    6.247851    3.633169
C        0.924285   -0.012484   -0.130084
C       -0.468229   -0.713998   -0.175142
H       -0.389197   -1.800321   -0.307128
C        0.073107    0.024344   -1.382102
H        0.884809    0.936435    0.418636
C        0.526340   -0.794678   -2.583483
H       -0.312025   -1.063739   -3.239139
H        1.259733   -0.253684   -3.198203
H        0.978696   -1.736586   -2.244687
C       -0.579978    1.317408   -1.800201
C       -1.849553    1.331493   -2.354185
C        0.119410    2.551017   -1.699045
C       -2.450862    2.526020   -2.829157
H       -2.396175    0.394550   -2.459493
C       -0.440150    3.731289   -2.129428
H        1.116719    2.545392   -1.268675
C       -3.735952    2.542450   -3.434013
C       -1.734052    3.758717   -2.708319
H        0.112002    4.664118   -2.036596
C       -4.290376    3.717472   -3.885545
H       -4.272509    1.602966   -3.541907
C       -2.336186    4.954213   -3.178800
C       -3.585638    4.937228   -3.753515
H       -5.273198    3.712549   -4.349459
H       -1.787479    5.888475   -3.081619
H       -4.033982    5.859592   -4.112855
137
Int-4_1b2c.log
Mg        2.621638    0.403398    0.421571
Mg       -2.502958   -0.572474    0.397102
N        3.287248    1.884083    1.683855
N        4.479450   -0.470563    0.260801
N       -4.300831    0.425384    0.257479
N       -3.304103   -2.079063    1.559134
C        4.825408    2.877669    3.326375
C        4.481564    1.838448    2.280105
C        5.473933    0.874453    2.015374
C        5.494563   -0.170689    1.071357
C        6.763178   -0.994252    1.007532
C        2.401761    2.956739    2.010092
C        2.483601    4.175206    1.307839
C        1.586359    5.196818    1.625683
C        0.606259    5.045216    2.609046
C        0.529986    3.818862    3.270849
C        1.407108    2.768475    2.987514
C        4.634981   -1.512549   -0.701360
C        5.179869   -1.225407   -1.968306
C        5.256332   -2.247649   -2.917914
C        4.805599   -3.541645   -2.652348
C        4.269696   -3.799501   -1.389019
C        4.169649   -2.809491   -0.409375
C       -6.579936    1.025878    0.958492
C       -5.340312    0.161593    1.047726
C       -5.379825   -0.892574    1.983690
C       -4.465490   -1.938711    2.204707
C       -4.851111   -2.950832    3.263592
C       -4.383015    1.517229   -0.658126
C       -3.952618    2.797518   -0.259607
C       -3.998105    3.843054   -1.186002
C       -4.445462    3.654435   -2.494890
C       -4.854876    2.372367   -2.866529
C       -4.826040    1.296552   -1.976410
C       -2.548418   -3.273115    1.749037
C       -1.411067   -3.259964    2.579027
C       -0.649014   -4.424958    2.701973
C       -0.973305   -5.598973    2.020730
C       -2.095494   -5.581691    1.189338
C       -2.890414   -4.443316    1.038359
H        4.832568    3.883088    2.893643
H        5.803654    2.684636    3.769220
H        4.074463    2.890732    4.122746
H        6.375221    0.972164    2.608808
H        6.543353   -2.055613    1.161660
H        7.483561   -0.672469    1.761157
H        7.233998   -0.917146    0.022564
H        1.655127    6.138464    1.083505
H       -0.233173    3.670889    4.033019
H        5.679112   -2.021786   -3.895489
H        3.913064   -4.801487   -1.156699
H       -6.338492    2.082470    1.109260
H       -7.326519    0.726578    1.695721
H       -7.027529    0.951293   -0.038243
H       -6.275993   -0.931412    2.591658
H       -5.002157   -3.945604    2.833972
H       -5.767881   -2.655365    3.776298
H       -4.050959   -3.052335    4.004046
H       -3.674250    4.833778   -0.871268
H       -5.205468    2.199258   -3.882618
H        0.224836   -4.410231    3.351110
H       -2.361187   -6.480954    0.635740
C        0.743303   -0.431189   -0.043474
C       -0.592213    0.294194    0.143873
C        0.637059    1.309761   -1.942101
C        0.008510    0.121472   -1.262432
H        2.336540    0.193647   -2.654439
C        1.862469    1.173764   -2.617905
C        2.447899    2.256192   -3.276582
C        1.820464    3.502837   -3.266802
C        0.605533    3.652925   -2.599762
C        0.019199    2.566877   -1.948594
H       -0.934107    2.686931   -1.441836
H        0.108208    4.619477   -2.587530
H        2.274369    4.347959   -3.777516
H        3.388262    2.123817   -3.805506
C       -1.198061   -2.058548   -1.723428
C       -0.730705   -0.806543   -2.178186
C       -1.030921   -0.462984   -3.508081
C       -1.759492   -1.315762   -4.335147
C       -2.213029   -2.548424   -3.867990
C       -1.920892   -2.915084   -2.555124
H       -0.915310   -2.413300   -0.732419
H       -2.230840   -3.884560   -2.175465
H       -2.771056   -3.216603   -4.517817
H       -1.971668   -1.010864   -5.357161
H       -0.689913    0.490198   -3.899016
C       -3.446021    3.038665    1.137632
H       -4.181150    2.755888    1.899097
H       -2.541820    2.452471    1.339061
H       -3.196652    4.092962    1.283582
C       -5.248749   -0.076388   -2.426735
H       -5.687683   -0.038121   -3.427446
H       -4.393932   -0.762023   -2.469789
H       -5.982172   -0.525919   -1.749538
C       -4.456451    4.789337   -3.485491
H       -5.301671    4.710524   -4.176550
H       -4.521139    5.759320   -2.983281
H       -3.542299    4.795677   -4.092183
C       -1.016945   -2.008364    3.316128
H       -1.852160   -1.592576    3.889809
H       -0.193979   -2.207300    4.008325
H       -0.685868   -1.227906    2.618589
C       -4.085489   -4.469712    0.122074
H       -4.094318   -3.604754   -0.548083
H       -4.089069   -5.379313   -0.485170
H       -5.032375   -4.441736    0.674172
C       -0.154574   -6.851854    2.191808
H        0.866477   -6.622816    2.511021
H       -0.592319   -7.513300    2.950078
H       -0.096480   -7.423330    1.260035
C        3.574104   -3.126388    0.936525
H        3.349085   -4.192970    1.020064
H        4.245964   -2.854498    1.757899
H        2.637500   -2.578779    1.097009
C        5.675823    0.157486   -2.298611
H        6.559952    0.431177   -1.710877
H        5.946749    0.230801   -3.355529
H        4.918019    0.917980   -2.083950
C        4.863575   -4.617479   -3.704975
H        3.924380   -4.669717   -4.269590
H        5.666293   -4.431555   -4.424926
H        5.029702   -5.604157   -3.261361
C        3.504221    4.370194    0.218557
H        3.473124    5.394616   -0.162266
H        4.523819    4.167731    0.562892
H        3.316259    3.697436   -0.625960
C        1.281722    1.452957    3.707893
H        1.002497    0.650175    3.014284
H        2.221436    1.151877    4.183481
H        0.511042    1.504337    4.481861
C       -0.321548    6.179210    2.959592
H       -0.584038    6.770714    2.076710
H       -1.249436    5.813758    3.409525
H        0.141910    6.864266    3.680765
H       -0.456616    1.322214    0.503882
H        0.669838   -1.522858    0.023024
130
Int-4.log
Mg        2.443458    1.183155   -0.063929
Mg       -2.297524   -0.776048   -0.382079
N        4.446443    0.736990    0.054901
N        2.786481    3.076219   -0.787072
N       -2.460376   -2.396665   -1.639320
N       -4.322110   -0.385237   -0.433524
C        6.844704    1.041286   -0.394113
C        5.406849    1.510230   -0.452168
C        5.180091    2.763466   -1.054991
C        3.987250    3.498654   -1.191796
C        4.109697    4.855256   -1.852805
C        4.801470   -0.495513    0.680978
C        5.073161   -0.526765    2.062746
C        5.364441   -1.751865    2.666107
C        5.387271   -2.946970    1.943768
C        5.091655   -2.891057    0.580812
C        4.791934   -1.688867   -0.064877
C        1.669560    3.956591   -0.911199
C        1.386916    4.881503    0.114614
C        0.267664    5.706020   -0.010494
C       -0.583529    5.638538   -1.116362
C       -0.296085    4.696276   -2.104261
C        0.811084    3.847245   -2.019986
C       -3.540036   -3.779177   -3.364153
C       -3.563652   -2.661273   -2.343040
C       -4.781092   -1.964372   -2.215015
C       -5.147487   -0.938080   -1.322897
C       -6.576598   -0.446640   -1.414772
C       -1.311804   -3.222494   -1.834377
C       -0.308279   -2.821347   -2.734758
C        0.815748   -3.635591   -2.900886
C        0.979414   -4.824270   -2.189071
C       -0.019296   -5.185518   -1.281550
C       -1.159090   -4.404752   -1.082844
C       -4.826249    0.599436    0.466993
C       -4.654919    1.966361    0.176192
C       -5.096736    2.914663    1.101669
C       -5.695707    2.550020    2.308778
C       -5.840879    1.188070    2.579745
C       -5.416879    0.203754    1.683573
H        7.167804    0.906084    0.643195
H        7.515180    1.754471   -0.876028
H        6.957551    0.067354   -0.880978
H        6.065749    3.251119   -1.444745
H        3.445607    4.923726   -2.720509
H        5.133262    5.046035   -2.178798
H        3.807636    5.655896   -1.170371
H        5.573519   -1.771444    3.734336
H        5.088908   -3.811043   -0.001227
H        0.053811    6.420036    0.783134
H       -0.952065    4.614772   -2.969173
H       -2.732648   -3.628579   -4.087853
H       -4.486977   -3.843795   -3.902247
H       -3.346931   -4.743842   -2.884030
H       -5.567943   -2.291647   -2.884236
H       -7.113760   -0.616577   -0.476464
H       -7.117646   -0.948190   -2.218677
H       -6.602629    0.633228   -1.593459
H        1.582092   -3.330005   -3.611239
H        0.090723   -6.103393   -0.706335
H       -4.962967    3.970229    0.871236
H       -6.294365    0.877980    3.519800
C        5.028974    0.734787    2.883401
H        5.297174    0.532236    3.923684
H        5.709591    1.503158    2.501194
H        4.025972    1.178459    2.878985
C        4.439872   -1.676642   -1.528588
H        3.380961   -1.430086   -1.677728
H        5.021628   -0.937513   -2.088867
H        4.612184   -2.658024   -1.978416
C        5.739304   -4.250358    2.611922
H        5.302420   -5.102620    2.082922
H        6.825479   -4.404428    2.636913
H        5.385006   -4.278449    3.647034
C        2.267383    4.974081    1.332971
H        2.322931    4.015294    1.861076
H        3.298222    5.247137    1.081527
H        1.883730    5.720312    2.033707
C        1.070740    2.822523   -3.091747
H        0.374915    2.945509   -3.926191
H        2.090442    2.885987   -3.485987
H        0.941293    1.804383   -2.702668
C       -1.763327    6.567001   -1.240183
H       -1.446624    7.577841   -1.525651
H       -2.468623    6.218916   -2.000287
H       -2.304942    6.655658   -0.292617
C       -5.579129   -1.254446    2.021991
H       -4.621366   -1.784072    1.981121
H       -5.993362   -1.375877    3.026755
H       -6.246610   -1.770551    1.322590
C       -3.996262    2.400716   -1.105815
H       -4.053152    3.486100   -1.223185
H       -2.934743    2.124292   -1.120939
H       -4.460225    1.937426   -1.983115
C       -6.190455    3.592310    3.277401
H       -5.591739    4.506627    3.222357
H       -7.230411    3.871591    3.065747
H       -6.156130    3.228928    4.309001
C       -2.194111   -4.812932   -0.068568
H       -1.970158   -5.803680    0.336078
H       -2.219901   -4.111693    0.773791
H       -3.203974   -4.838152   -0.490563
C       -0.437061   -1.530507   -3.498469
H       -0.406572   -0.670531   -2.817087
H        0.381884   -1.417502   -4.214502
H       -1.381312   -1.467598   -4.049819
C        2.204522   -5.682160   -2.369827
H        2.743801   -5.422323   -3.285481
H        2.901441   -5.562243   -1.531238
H        1.946007   -6.745057   -2.422734
C        0.774637   -0.027611    0.300199
C       -0.714681    0.432136    0.277323
H       -0.821332    1.517202    0.156136
C       -0.022547    0.088369    1.581676
H        0.886834   -1.070890   -0.018356
C       -0.451541   -1.164131    2.302077
C        0.406323   -2.263067    2.441450
C       -1.723009   -1.245869    2.895793
C        0.010985   -3.403257    3.141886
C       -2.120467   -2.381649    3.602217
C       -1.253132   -3.468040    3.726167
H        1.394051   -2.216785    1.991064
H       -2.396980   -0.393737    2.817348
H        0.694872   -4.243754    3.232029
H       -3.105280   -2.416350    4.061599
H       -1.560442   -4.354784    4.274411
C        0.312250    1.218720    2.544746
H       -0.540891    1.483306    3.183253
H        1.148411    0.959403    3.209813
H        0.578167    2.123310    1.981660
200
Int-5_1a2c.log
Mg       -2.901774   -1.420853    0.906521
N       -2.520071   -1.849795    2.896657
N       -4.497218   -2.774382    0.825497
N       -0.697171    4.594919   -0.321933
Mg       -0.291730    2.599429   -0.816411
N        1.553004    3.046871   -1.686484
C       -3.229665   -2.399292    5.189927
C       -3.449241   -2.391856    3.693447
C       -4.635897   -2.987858    3.241517
C       -5.068052   -3.262610    1.927306
C       -6.228896   -4.231696    1.833701
C       -1.279047   -1.434363    3.476001
C       -0.222865   -2.364434    3.629470
C        1.020156   -1.894340    4.065301
C        1.222504   -0.552602    4.368358
C        0.161188    0.340154    4.268238
C       -1.101172   -0.079531    3.837599
C       -5.008579   -3.212741   -0.439796
C       -4.520272   -4.407381   -1.018933
C       -5.045840   -4.820671   -2.247640
C       -6.035345   -4.089171   -2.892505
C       -6.489760   -2.903888   -2.325678
C       -5.983675   -2.434926   -1.109703
C       -0.562278    7.014451   -0.837425
C       -0.097298    5.581342   -0.998638
C        1.017820    5.417650   -1.836879
C        1.855569    4.301752   -2.032774
C        3.209050    4.630744   -2.631641
C       -1.617568    4.971252    0.710465
C       -3.012928    4.895809    0.490162
C       -3.878732    5.228028    1.538124
C       -3.398046    5.621359    2.780468
C       -2.025812    5.706258    2.983448
C       -1.117173    5.401127    1.966082
C        2.569341    2.057469   -1.914592
C        2.565775    1.322798   -3.126559
C        3.608538    0.420408   -3.354110
C        4.618807    0.223499   -2.418225
C        4.583802    0.915463   -1.215204
C        3.567605    1.837413   -0.940325
H       -2.370574   -3.021230    5.457142
H       -4.107000   -2.779471    5.715320
H       -3.008912   -1.391643    5.554774
H       -5.268706   -3.394777    4.021578
H       -6.854930   -4.168206    2.726513
H       -5.843930   -5.256302    1.776943
H       -6.844837   -4.070082    0.948667
H        1.843285   -2.596141    4.176109
H        0.311779    1.381622    4.539588
H       -4.677904   -5.737771   -2.700749
H       -7.249752   -2.325213   -2.842440
H       -0.036863    7.496111   -0.005978
H       -1.629866    7.079359   -0.623749
H       -0.340275    7.587029   -1.740770
H        1.379188    6.336095   -2.285425
H        3.936212    4.770883   -1.823949
H        3.162467    5.563263   -3.197809
H        3.593690    3.838675   -3.274449
H       -4.951862    5.182440    1.371746
H       -1.650173    6.025593    3.952289
H        3.629918   -0.144345   -4.280309
H        5.365611    0.747535   -0.478779
C        5.761050   -3.417910    1.070950
C        7.430271   -1.429149    1.300227
H        6.557776   -2.111039    3.143201
C        7.177100   -1.350061    2.674048
C        6.820046   -2.527022    0.461087
C        7.697846   -0.312343    3.444545
C        8.480318    0.676385    2.850325
C        8.737766    0.613795    1.480914
C        8.221308   -0.429731    0.715344
H        8.437100   -0.475363   -0.348647
H        9.345360    1.379389    1.005386
H        8.886804    1.487468    3.448204
H        7.493109   -0.277617    4.511490
C        7.145918   -3.489887   -1.856071
C        7.692894   -3.109403   -0.625439
C        5.317550   -2.505673    0.266114
C        9.060438   -3.331455   -0.412537
C        9.852596   -3.913603   -1.399437
C        9.295115   -4.281479   -2.623602
C        7.936527   -4.066179   -2.848271
H        6.083503   -3.339732   -2.033836
H        7.489487   -4.346897   -3.798411
H        9.913829   -4.732431   -3.394591
H       10.909864   -4.080944   -1.210520
H        9.506382   -3.042715    0.535347
H        4.508978   -1.997498   -0.238860
H        5.588205   -4.261184    1.722806
C       -3.605180    4.519168   -0.859696
H       -2.784275    4.163546   -1.491489
C        0.374163    5.552238    2.247870
H        0.910044    5.443928    1.300387
C        3.563180    2.551204    0.403862
H        2.786173    3.322309    0.368961
C        1.462134    1.496032   -4.165880
H        0.528376    1.641738   -3.606791
C       -0.408031   -3.855425    3.374452
H       -1.463292   -4.021281    3.135745
C       -2.256051    0.908985    3.782405
H       -3.175060    0.327497    3.649799
C       -3.434705   -5.245604   -0.358303
H       -3.248659   -4.824646    0.635097
C       -6.504548   -1.124223   -0.534538
H       -5.768391   -0.778619    0.200589
C       -1.812446    1.159129   -1.181236
C       -1.795638   -0.196806   -1.888536
C       -0.603375   -1.082612   -1.681405
H       -0.718921   -2.120124   -3.565969
C       -0.180814   -2.028901   -2.628126
H        1.211000   -3.582628   -3.143600
C        0.916424   -2.857771   -2.388483
C        1.629847   -2.763358   -1.196450
H        2.478778   -3.414874   -1.008402
C        1.230109   -1.824928   -0.243572
H        1.769537   -1.732897    0.695218
C        0.128193   -1.005830   -0.480125
H       -0.171354   -0.274032    0.268138
H       -1.806604    1.609216   -3.940907
C       -2.383228    0.719848   -4.179872
C       -2.477174   -0.305344   -3.229199
C       -3.237162   -1.435730   -3.567348
C       -3.869050   -1.538046   -4.805383
C       -3.762232   -0.507157   -5.738757
C       -3.018219    0.626327   -5.418660
H       -2.930250    1.441404   -6.133017
H       -4.259095   -0.584501   -6.702347
H       -4.456127   -2.423579   -5.032276
H       -3.344145   -2.242236   -2.846896
C       -2.688261    0.016151   -0.648031
H       -2.469265    1.820226   -1.770629
H       -3.721510    0.176775   -0.989706
H       -4.087773    5.871344    3.582132
H        5.426281   -0.474098   -2.624574
H        2.197894   -0.208007    4.700728
H       -6.445730   -4.436267   -3.837071
C        0.893057    4.457095    3.190277
H        0.364776    4.480204    4.150215
H        0.763129    3.459614    2.760768
H        1.960853    4.597170    3.392888
C        0.719506    6.936288    2.819034
H        0.321345    7.745591    2.199526
H        0.317456    7.069666    3.829229
H        1.806012    7.060296    2.882778
C       -4.635154    3.388421   -0.747821
H       -4.968710    3.080748   -1.744483
H       -4.211508    2.513272   -0.249351
H       -5.523310    3.707577   -0.190631
C       -4.228685    5.737244   -1.559914
H       -5.052193    6.152174   -0.967722
H       -3.499115    6.536340   -1.720484
H       -4.631971    5.450783   -2.537537
C        3.202449    1.574257    1.533228
H        2.234799    1.092936    1.359175
H        3.952632    0.780705    1.618991
H        3.154960    2.093293    2.496682
C        4.894875    3.250053    0.712953
H        4.813239    3.829835    1.639007
H        5.708326    2.530240    0.851078
H        5.190784    3.934455   -0.088186
C        1.272075    0.261606   -5.053674
H        1.218289   -0.656072   -4.463928
H        0.339359    0.353969   -5.618076
H        2.084869    0.159989   -5.782667
C        1.655393    2.727740   -5.066247
H        1.600844    3.667100   -4.513225
H        2.623534    2.685134   -5.578638
H        0.874866    2.752892   -5.834975
C        0.416120   -4.352023    2.180123
H        0.244152   -5.421705    2.014916
H        0.162995   -3.819022    1.260759
H        1.489235   -4.213541    2.355316
C       -0.074233   -4.689277    4.621818
H        0.991020   -4.628624    4.870581
H       -0.634265   -4.359003    5.502172
H       -0.310928   -5.744783    4.448347
C       -2.407525    1.703179    5.087076
H       -3.307782    2.325201    5.046115
H       -2.487451    1.043858    5.957773
H       -1.558864    2.374509    5.255923
C       -2.132397    1.855771    2.583284
H       -1.227632    2.464826    2.671384
H       -2.093012    1.314803    1.629982
H       -2.980516    2.546414    2.540851
C       -7.837950   -1.308023    0.207285
H       -7.746701   -1.992108    1.054721
H       -8.196608   -0.346750    0.592158
H       -8.605376   -1.706298   -0.466430
C       -6.646346   -0.029863   -1.600439
H       -5.736520    0.072074   -2.198205
H       -7.477215   -0.234273   -2.284931
H       -6.854778    0.932753   -1.122210
C       -3.856867   -6.709684   -0.168677
H       -3.091222   -7.256866    0.391995
H       -4.801810   -6.794779    0.376688
H       -3.984379   -7.220447   -1.129391
C       -2.121216   -5.167440   -1.150151
H       -1.332251   -5.739592   -0.650072
H       -2.244828   -5.580156   -2.157779
H       -1.769651   -4.137236   -1.261508
164
Int-5_1b2c.log
Mg        2.889923    1.197346    0.287072
Mg       -1.215189   -1.136201   -1.225061
N        2.720781    3.260244    0.266171
N        4.909833    1.233213    0.724271
N       -2.476852   -2.805439   -1.176484
N       -1.846406   -0.752174   -3.151378
C        3.482571    5.558456    0.741109
C        3.732540    4.069671    0.606046
C        5.044704    3.649918    0.883311
C        5.596806    2.356013    0.936509
C        7.069172    2.276558    1.281490
C        1.461702    3.882203    0.001037
C        1.193082    4.424104   -1.270324
C       -0.020053    5.087930   -1.478022
C       -0.980480    5.209631   -0.471452
C       -0.715478    4.607751    0.762061
C        0.487283    3.945195    1.016721
C        5.598603   -0.009254    0.877931
C        6.212365   -0.615603   -0.233386
C        6.861256   -1.840247   -0.058155
C        6.916064   -2.480862    1.180679
C        6.297926   -1.857443    2.266398
C        5.630821   -0.636724    2.137978
C       -2.488560   -5.043290   -2.220125
C       -2.078395   -3.590666   -2.165538
C       -1.275432   -3.098178   -3.236966
C       -1.297788   -1.802719   -3.792289
C       -0.577863   -1.633268   -5.113068
C       -3.511650   -3.223412   -0.291072
C       -3.219081   -3.819677    0.950608
C       -4.277002   -4.142915    1.807615
C       -5.608533   -3.884035    1.482162
C       -5.870181   -3.281361    0.249091
C       -4.850716   -2.951946   -0.646325
C       -2.363268    0.370116   -3.811594
C       -2.245723    1.625342   -3.161518
C       -2.750338    2.773959   -3.761533
C       -3.416861    2.737415   -4.990020
C       -3.614501    1.486450   -5.567242
C       -3.129860    0.300589   -5.002492
H        3.133959    5.998307   -0.197587
H        4.387792    6.080674    1.053929
H        2.697341    5.749199    1.480039
H        5.738464    4.449395    1.113640
H        7.224584    1.719158    2.210738
H        7.502027    3.271408    1.396243
H        7.623885    1.740395    0.505371
H       -0.215935    5.522672   -2.456788
H       -1.462896    4.658937    1.551245
H        7.338082   -2.305673   -0.918986
H        6.329893   -2.335615    3.244102
H       -1.845417   -5.604633   -2.900982
H       -3.516896   -5.124382   -2.591416
H       -2.466862   -5.508713   -1.231408
H       -0.762313   -3.847622   -3.830785
H       -0.931128   -2.344310   -5.865098
H        0.486577   -1.829912   -4.944839
H       -0.677674   -0.619543   -5.501739
H       -4.044000   -4.606686    2.764544
H       -6.899673   -3.061828   -0.028983
H       -2.629593    3.723984   -3.245003
H       -4.194339    1.414920   -6.486598
C       -2.164883    0.145749    2.187327
C       -3.328581   -0.424794    2.239796
C       -2.879325    0.271564    4.689626
C       -3.104182    0.676524    3.251511
H       -0.946961   -0.599842    4.326021
C       -1.711415   -0.396833    5.072430
C       -1.518539   -0.812375    6.388526
C       -2.498427   -0.570961    7.349816
C       -3.670032    0.090018    6.981575
C       -3.856730    0.508658    5.666294
H       -4.770936    1.027435    5.390397
H       -4.443706    0.279690    7.721253
H       -2.351481   -0.895467    8.376405
H       -0.600045   -1.325055    6.662399
C       -4.663667    2.220837    1.990352
C       -3.747287    2.024877    3.029443
C       -3.415366    3.125613    3.832820
C       -3.978740    4.378828    3.600158
C       -4.892799    4.557834    2.561265
C       -5.233934    3.470946    1.757180
H       -4.933156    1.379612    1.355999
H       -5.951394    3.593459    0.949834
H       -5.339598    5.532637    2.385486
H       -3.706926    5.217141    4.236651
H       -2.716389    2.993109    4.654183
H       -4.023585   -1.179139    1.899662
H       -1.177047    0.228651    1.751861
C       -1.805720   -4.084315    1.392531
H       -1.135505   -4.308479    0.560450
H       -1.389451   -3.209657    1.906434
H       -1.768415   -4.919494    2.097784
C       -5.184070   -2.315495   -1.969209
H       -4.530354   -1.465984   -2.187004
H       -5.056555   -3.022383   -2.798658
H       -6.223148   -1.975569   -1.987099
C       -6.727801   -4.265973    2.415060
H       -6.401679   -4.251976    3.459282
H       -7.580034   -3.586381    2.318061
H       -7.093964   -5.278069    2.201628
C       -3.532765   -0.998433   -5.654485
H       -3.512375   -1.833720   -4.950393
H       -4.550616   -0.914957   -6.048141
H       -2.885486   -1.265810   -6.498186
C       -1.628903    1.715589   -1.795902
H       -0.610338    1.314031   -1.760763
H       -1.568016    2.747567   -1.445812
H       -2.237465    1.181790   -1.045644
C       -3.917780    3.996772   -5.645248
H       -3.114956    4.512514   -6.187556
H       -4.712146    3.783877   -6.366947
H       -4.313560    4.703813   -4.908555
C        2.198163    4.310428   -2.386027
H        3.093354    4.916380   -2.202595
H        2.547887    3.279871   -2.506542
H        1.764484    4.639008   -3.334436
C        0.746934    3.329903    2.366174
H        0.918585    2.248886    2.287554
H        1.635414    3.756339    2.845311
H       -0.106285    3.480071    3.032113
C       -2.258143    5.976433   -0.694482
H       -2.488109    6.075891   -1.759584
H       -3.106708    5.489790   -0.204168
H       -2.185174    6.990825   -0.282609
C        6.179200    0.046541   -1.584368
H        6.584902    1.063715   -1.553434
H        6.759307   -0.527131   -2.311813
H        5.156175    0.123634   -1.969092
C        4.955406   -0.008424    3.328726
H        3.874193    0.086140    3.169767
H        5.107294   -0.613568    4.226630
H        5.328733    1.000669    3.534496
C        7.585958   -3.820903    1.333194
H        8.400497   -3.947186    0.613417
H        7.999629   -3.951669    2.338015
H        6.871608   -4.636145    1.164692
C        0.425790   -1.165376    0.100747
C        1.814826   -1.697107   -0.325318
C        2.312793   -1.347504   -1.694850
H        3.498799   -3.118572   -2.004816
C        3.181235   -2.171961   -2.429010
H        4.320578   -2.463025   -4.224969
C        3.649233   -1.796882   -3.688366
C        3.275563   -0.579764   -4.257916
H        3.643236   -0.290554   -5.238399
C        2.420130    0.260115   -3.545379
H        2.102015    1.207127   -3.973968
C        1.951473   -0.118633   -2.286432
H        1.248378    0.523298   -1.758307
H        0.985774   -4.057457   -1.347964
C        1.629268   -4.204176   -0.482867
C        2.162143   -3.075871    0.165087
C        2.994510   -3.291585    1.268013
C        3.268784   -4.582145    1.724286
C        2.727715   -5.689215    1.075633
C        1.908162   -5.493612   -0.037661
H        1.480510   -6.348857   -0.555660
H        2.941940   -6.694235    1.429735
H        3.915643   -4.719098    2.587440
H        3.443608   -2.439092    1.766902
C        1.693599   -0.515591    0.654154
H        0.047129   -1.869625    0.857706
H        1.868144   -0.867562    1.680758
200
Int-6_1a2c.log
Mg        3.701257    0.167057   -0.158876
Mg       -3.448340   -0.210306   -0.109792
N        4.854540    1.811861    0.366892
N        5.336386   -1.081529   -0.472186
N       -4.404629   -1.801097    0.815250
N       -4.779226   -0.097972   -1.706322
C        7.005396    3.005541    0.686459
C        6.184286    1.811527    0.241382
C        6.948810    0.724148   -0.219442
C        6.590767   -0.618939   -0.436213
C        7.766199   -1.570296   -0.552036
C        4.234062    2.905255    1.059030
C        3.614282    3.948677    0.330521
C        2.952455    4.955134    1.040357
C        2.897704    4.948062    2.428389
C        3.527402    3.931619    3.133366
C        4.208994    2.904298    2.474201
C        5.162437   -2.499911   -0.594025
C        4.978174   -3.077310   -1.876266
C        4.856327   -4.467787   -1.964648
C        4.880639   -5.276490   -0.833148
C        5.013183   -4.694485    0.419398
C        5.160310   -3.310628    0.565170
C       -5.616035   -3.944107    0.606253
C       -5.116024   -2.632883    0.036931
C       -5.469872   -2.390093   -1.302953
C       -5.442510   -1.197131   -2.059872
C       -6.297157   -1.222013   -3.310542
C       -4.370490   -2.101051    2.222605
C       -3.385266   -2.956557    2.768657
C       -3.436325   -3.256847    4.133973
C       -4.425938   -2.739108    4.957900
C       -5.370155   -1.872987    4.420816
C       -5.355228   -1.527706    3.065493
C       -5.012244    1.107876   -2.447762
C       -4.070479    1.538956   -3.413365
C       -4.336647    2.709485   -4.130775
C       -5.482182    3.461239   -3.900797
C       -6.378254    3.051588   -2.924172
C       -6.166882    1.882827   -2.185765
H        6.420372    3.922854    0.746264
H        7.848332    3.157000    0.007016
H        7.423342    2.815003    1.681238
H        8.014511    0.919021   -0.271689
H        8.030197   -1.944376    0.443361
H        8.641522   -1.051507   -0.948931
H        7.550491   -2.437617   -1.176043
H        2.454801    5.753074    0.499227
H        3.489028    3.932546    4.219737
H        4.726717   -4.929510   -2.937668
H        5.011015   -5.324344    1.305467
H       -6.235799   -4.476544   -0.116362
H       -6.198445   -3.783763    1.517347
H       -4.776617   -4.586262    0.885743
H       -6.004754   -3.203663   -1.779357
H       -7.332933   -0.969727   -3.058573
H       -6.304790   -2.225359   -3.743636
H       -5.959081   -0.507037   -4.061323
H       -2.682282   -3.916334    4.555580
H       -6.139493   -1.457006    5.066111
H       -3.627689    3.042802   -4.881794
H       -7.262848    3.651224   -2.725253
C       -0.389522    1.145543   -0.222818
C       -1.904158    1.237462   -0.170268
C       -1.071323    1.196654    2.303399
C       -1.065971    1.856410    0.950440
H        1.065379    1.139034    2.481558
C        0.124975    0.918880    2.977235
C        0.113967    0.372384    4.259875
C       -1.095120    0.100752    4.899090
C       -2.294180    0.379627    4.246208
C       -2.274543    0.922159    2.962288
H       -3.212210    1.163956    2.464219
H       -3.242486    0.162800    4.728442
H       -1.103771   -0.330037    5.896681
H        1.053048    0.153902    4.760965
C       -1.017920    4.145225   -0.161898
C       -0.990897    3.363945    1.007106
C       -0.947037    4.052769    2.229654
C       -0.938348    5.446349    2.282132
C       -0.965771    6.201060    1.112687
C       -1.002447    5.536101   -0.112793
H       -1.068221    3.661819   -1.133489
H       -1.030961    6.102290   -1.040608
H       -0.967067    7.287060    1.152883
H       -0.916001    5.941170    3.250279
H       -0.926106    3.491687    3.157598
H       -2.280736    2.021088   -0.836908
H        0.114824    1.828544   -0.904310
C       -2.251686   -3.543767    1.943532
H       -2.407353   -3.254517    0.899199
C       -6.412810   -0.561957    2.547800
H       -6.117858   -0.262413    1.536036
C       -7.168072    1.525060   -1.097202
H       -6.904367    0.538403   -0.703734
C       -2.794410    0.760103   -3.696972
H       -2.505943    0.261278   -2.763525
C        3.697204    4.027975   -1.188836
H        3.881277    3.011815   -1.559260
C        4.900566    1.829477    3.303523
H        5.501141    1.213447    2.627086
C        4.898011   -2.224725   -3.139408
H        4.362901   -1.304189   -2.871433
C        5.298429   -2.736618    1.968775
H        5.477555   -1.660365    1.873745
C        0.265271   -0.197678   -0.060913
C        0.906053   -1.012192   -1.192110
C        1.290946   -0.385548   -2.504700
H        0.577994   -2.014248   -3.723394
C        1.072061   -1.049125   -3.725090
H        1.303753   -1.063683   -5.858107
C        1.491068   -0.510642   -4.941089
C        2.151628    0.714554   -4.987213
H        2.483216    1.132699   -5.933270
C        2.368503    1.399345   -3.793667
H        2.866413    2.364345   -3.803180
C        1.941218    0.862254   -2.579553
H        2.074015    1.453039   -1.676157
H       -1.567939   -1.866744   -1.914025
C       -0.904032   -2.702405   -1.701235
C        0.416665   -2.433833   -1.311109
C        1.264709   -3.521335   -1.074663
C        0.808459   -4.832423   -1.220359
C       -0.506465   -5.081970   -1.610160
C       -1.365584   -4.008793   -1.851494
H       -2.394477   -4.185438   -2.153945
H       -0.860062   -6.102979   -1.726866
H        1.489618   -5.657811   -1.031725
H        2.292967   -3.341127   -0.774929
C        1.723247   -0.592933    0.051387
H       -0.387344   -0.839065    0.533157
H        1.783688   -1.445532    0.739782
H       -4.456489   -2.999912    6.012469
H       -5.666494    4.367735   -4.470950
H        2.359716    5.730559    2.954607
H        4.785484   -6.354692   -0.930559
C       -6.501828    0.706998    3.407409
H       -6.856823    0.488621    4.420107
H       -5.531222    1.204446    3.497556
H       -7.205563    1.419308    2.966013
C       -7.791824   -1.230873    2.441743
H       -7.775047   -2.086670    1.761004
H       -8.130503   -1.587687    3.421064
H       -8.538490   -0.521139    2.068163
C       -0.901410   -2.968607    2.396633
H       -0.102359   -3.303609    1.727471
H       -0.909828   -1.875704    2.411155
H       -0.655215   -3.302750    3.410973
C       -2.200278   -5.078006    2.000397
H       -1.965816   -5.432159    3.010524
H       -3.146495   -5.541440    1.704155
H       -1.419660   -5.448614    1.328814
C       -7.077348    2.530686    0.060474
H       -6.072899    2.555024    0.494926
H       -7.310003    3.545119   -0.281131
H       -7.788399    2.275576    0.853578
C       -8.609935    1.446092   -1.619472
H       -9.282877    1.093798   -0.830131
H       -8.975629    2.425610   -1.946159
H       -8.698871    0.763000   -2.469525
C       -1.624279    1.662841   -4.100357
H       -1.504366    2.498638   -3.404951
H       -0.695001    1.089408   -4.106895
H       -1.755452    2.076375   -5.106908
C       -3.004246   -0.329909   -4.759166
H       -3.743266   -1.071712   -4.445824
H       -3.345928    0.110442   -5.703089
H       -2.063023   -0.855152   -4.953334
C        2.408341    4.549322   -1.833858
H        2.465448    4.460561   -2.923699
H        1.526183    4.006011   -1.486763
H        2.247353    5.609629   -1.612894
C        4.883643    4.893284   -1.646284
H        4.790405    5.912324   -1.254045
H        5.841838    4.489881   -1.311555
H        4.912720    4.955912   -2.740096
C        5.855520    2.428842    4.346671
H        6.421043    1.634714    4.846521
H        6.570190    3.121040    3.891267
H        5.312907    2.979905    5.122241
C        3.884526    0.903521    3.985269
H        3.227886    1.468906    4.655266
H        3.249981    0.393761    3.253446
H        4.395401    0.138924    4.581337
C        6.487940   -3.337438    2.732532
H        7.425563   -3.230885    2.179091
H        6.608665   -2.841642    3.701886
H        6.341191   -4.405392    2.927451
C        4.003710   -2.928793    2.772754
H        3.147256   -2.465388    2.274660
H        3.773513   -3.992072    2.901585
H        4.097071   -2.485704    3.770068
C        6.275571   -1.807508   -3.680217
H        6.155941   -1.261932   -4.622733
H        6.814252   -1.155095   -2.990932
H        6.898067   -2.687318   -3.880556
C        4.106441   -2.901310   -4.264014
H        3.917885   -2.179826   -5.063477
H        4.662562   -3.737101   -4.704699
H        3.140406   -3.275319   -3.914454
164
Int-6_1b2c.log
Mg        3.624995    0.099493   -0.011094
Mg       -3.336222   -0.319886   -0.083516
N        4.712953    1.835190    0.004640
N        5.293149   -1.106943   -0.090569
N       -4.346589   -1.378557    1.369187
N       -4.477786   -1.072145   -1.623883
C        6.719436    3.213961   -0.343077
C        6.020602    1.873967   -0.266060
C        6.827947    0.738392   -0.462677
C        6.520907   -0.627113   -0.301823
C        7.698276   -1.578809   -0.330317
C        4.065780    3.047404    0.404038
C        3.391018    3.859685   -0.521389
C        2.738849    5.011085   -0.061939
C        2.747277    5.382238    1.279332
C        3.422313    4.554728    2.183341
C        4.070315    3.391444    1.775388
C        5.140797   -2.510359    0.132408
C        4.974086   -3.388403   -0.958095
C        4.801424   -4.749737   -0.704401
C        4.781088   -5.269181    0.592740
C        4.933375   -4.377186    1.654187
C        5.107591   -3.004191    1.449524
C       -5.612092   -3.349116    2.134660
C       -5.022616   -2.486887    1.037661
C       -5.274223   -2.920616   -0.278777
C       -5.121607   -2.230840   -1.500237
C       -5.770378   -2.859979   -2.714107
C       -4.381381   -0.977394    2.744127
C       -3.368386   -1.372954    3.637999
C       -3.453656   -0.970538    4.973018
C       -4.503212   -0.183128    5.448918
C       -5.478985    0.220871    4.536088
C       -5.436865   -0.158790    3.191875
C       -4.561262   -0.360937   -2.860977
C       -3.541453   -0.479120   -3.823232
C       -3.635672    0.266058   -5.001831
C       -4.700367    1.132793   -5.250327
C       -5.693629    1.240168   -4.274979
C       -5.643108    0.514458   -3.083213
H        6.233157    3.862472   -1.078319
H        7.769411    3.097999   -0.616083
H        6.664573    3.738650    0.616270
H        7.867923    0.949832   -0.681056
H        7.828545   -2.047691    0.651259
H        8.621433   -1.056797   -0.586336
H        7.543943   -2.393632   -1.042729
H        2.199469    5.624829   -0.780079
H        3.437160    4.820033    3.239275
H        4.676796   -5.424589   -1.549449
H        4.919882   -4.755846    2.674794
H       -6.021218   -4.275359    1.728249
H       -6.417511   -2.816441    2.651490
H       -4.865138   -3.593754    2.895010
H       -5.789792   -3.870838   -0.353940
H       -6.625047   -2.262004   -3.048138
H       -6.123923   -3.868999   -2.495479
H       -5.073023   -2.900476   -3.555976
H       -2.670395   -1.284625    5.660407
H       -6.302461    0.846160    4.877209
H       -2.847438    0.163715   -5.745666
H       -6.533787    1.912157   -4.441966
C       -0.359274    0.941193   -0.630840
C       -1.870453    1.067708   -0.698010
C       -1.083637    2.178773    1.546734
C       -1.045790    2.122560    0.043689
H        1.052267    2.292985    1.752586
C        0.104077    2.293148    2.281720
C        0.076590    2.410108    3.669974
C       -1.141009    2.423515    4.350644
C       -2.330865    2.320885    3.632282
C       -2.295816    2.199837    2.243518
H       -3.226488    2.142081    1.682180
H       -3.285714    2.324033    4.149293
H       -1.162538    2.513261    5.433675
H        1.009891    2.494033    4.221153
C       -0.748659    3.593650   -2.014347
C       -0.934553    3.472162   -0.624599
C       -1.078846    4.663014    0.103682
C       -1.043408    5.909633   -0.521252
C       -0.848089    6.009209   -1.896116
C       -0.699044    4.837044   -2.638216
H       -0.659976    2.702647   -2.629701
H       -0.556272    4.887915   -3.715064
H       -0.823022    6.979713   -2.384415
H       -1.173946    6.808009    0.077248
H       -1.229603    4.614240    1.176886
H       -2.201568    1.464106   -1.664299
H        0.192224    1.217481   -1.524894
C       -2.210988   -2.214522    3.177576
H       -2.530738   -3.115513    2.646114
H       -1.565467   -1.663665    2.484698
H       -1.591503   -2.520621    4.024456
C       -6.511495    0.303341    2.243667
H       -6.098072    0.919350    1.436136
H       -7.025059   -0.533873    1.758987
H       -7.260828    0.903183    2.767102
C       -4.590617    0.197781    6.903827
H       -3.598583    0.364995    7.334751
H       -5.178551    1.109543    7.045684
H       -5.070064   -0.593660    7.493555
C       -6.724930    0.683605   -2.049753
H       -6.319086    1.068478   -1.107023
H       -7.486786    1.386974   -2.396248
H       -7.222839   -0.261416   -1.807062
C       -2.358605   -1.376747   -3.588707
H       -2.657686   -2.390521   -3.302314
H       -1.734886   -1.448473   -4.483080
H       -1.724869   -0.986899   -2.783343
C       -4.760450    1.951640   -6.513147
H       -4.218524    1.467178   -7.330966
H       -5.792895    2.110897   -6.839760
H       -4.310887    2.941478   -6.365373
C        3.366884    3.542953   -1.994312
H        3.963309    4.267005   -2.563335
H        3.776674    2.551922   -2.202632
H        2.344864    3.594130   -2.383239
C        4.762861    2.515336    2.786233
H        4.307094    1.518646    2.834344
H        5.820726    2.359839    2.548411
H        4.702332    2.954899    3.785574
C        2.037262    6.620544    1.758157
H        1.668594    7.217080    0.920021
H        1.175755    6.362258    2.384628
H        2.698768    7.253004    2.360997
C        4.982278   -2.872868   -2.371363
H        5.923722   -2.371830   -2.622963
H        4.836735   -3.689950   -3.082254
H        4.183984   -2.142598   -2.536498
C        5.255553   -2.075315    2.625821
H        4.399153   -1.393958    2.709656
H        5.316168   -2.638054    3.561282
H        6.148962   -1.447579    2.546666
C        4.586313   -6.744252    0.828372
H        5.303674   -7.339773    0.252871
H        4.710693   -7.000845    1.884293
H        3.583742   -7.066014    0.522965
C        0.233940   -0.195661    0.152179
C        0.896308   -1.422710   -0.491843
C        1.333605   -1.388176   -1.931788
H        0.708380   -3.399934   -2.382830
C        1.171270   -2.501235   -2.775360
H        1.458398   -3.373297   -4.714047
C        1.600805   -2.486485   -4.101323
C        2.212646   -1.357143   -4.641914
H        2.545603   -1.346884   -5.675806
C        2.389983   -0.240949   -3.827907
H        2.856073    0.657665   -4.224020
C        1.962681   -0.260597   -2.500156
H        2.072232    0.649813   -1.915250
H       -1.553077   -2.536307   -0.928174
C       -0.919301   -3.179501   -0.321165
C        0.383822   -2.758825   -0.016062
C        1.192562   -3.622361    0.730848
C        0.711230   -4.855444    1.171485
C       -0.588027   -5.255987    0.864414
C       -1.404457   -4.413113    0.109610
H       -2.421094   -4.706650   -0.138339
H       -0.962239   -6.216518    1.208934
H        1.357777   -5.503890    1.757000
H        2.210160   -3.325885    0.968946
C        1.669580   -0.519991    0.494968
H       -0.465869   -0.499770    0.934179
H        1.686117   -0.993761    1.484225
166
TS-1_1a2a.log
Mg        1.295121   -0.706513    0.232101
Mg       -1.674561    0.200385    0.339151
N        2.323756   -0.912117    2.089676
N        2.203683   -2.426705   -0.601055
N       -3.464219   -0.849180    0.776055
N       -2.656924    2.080424    0.531807
C        3.204752   -2.412333    3.868738
C        2.732206   -2.129381    2.452714
C        2.768053   -3.261894    1.614330
C        2.623154   -3.392291    0.221576
C        2.975135   -4.759493   -0.331560
C        2.493328    0.160150    3.025593
C        3.666441    0.953966    2.958985
C        3.842835    1.982408    3.889438
C        2.896519    2.240060    4.873729
C        1.744365    1.467220    4.924634
C        1.516049    0.429882    4.013911
C        2.360253   -2.641631   -2.010248
C        3.546351   -2.189466   -2.642461
C        3.690583   -2.379403   -4.019729
C        2.694228   -2.984891   -4.777080
C        1.533843   -3.417836   -4.150412
C        1.346419   -3.266544   -2.771861
C       -5.585030   -1.083369    2.033154
C       -4.421618   -0.266839    1.506467
C       -4.491552    1.106985    1.793265
C       -3.779876    2.192156    1.241501
C       -4.404014    3.547020    1.518213
C       -3.694495   -2.195050    0.342683
C       -4.496373   -2.430545   -0.803020
C       -4.700268   -3.746666   -1.228512
C       -4.137061   -4.823349   -0.554158
C       -3.351687   -4.584612    0.566242
C       -3.116889   -3.286777    1.034078
C       -2.105090    3.248075   -0.090989
C       -2.304041    3.428331   -1.483805
C       -1.726818    4.534387   -2.112022
C       -0.964564    5.454393   -1.402649
C       -0.778670    5.274647   -0.040203
C       -1.338443    4.187017    0.640918
H        3.468323   -1.509768    4.419149
H        4.065970   -3.084740    3.855467
H        2.407742   -2.923350    4.420604
H        3.078363   -4.170882    2.117781
H        2.057474   -5.314681   -0.554089
H        3.554170   -5.339229    0.389125
H        3.536579   -4.691115   -1.265213
H        4.746836    2.583759    3.850817
H        1.002755    1.666082    5.694606
H        4.601776   -2.046009   -4.508896
H        0.753677   -3.892336   -4.740538
H       -6.372814   -1.155830    1.275931
H       -6.018790   -0.605870    2.914593
H       -5.291711   -2.103481    2.284439
H       -5.334922    1.394888    2.411935
H       -4.108757    3.895206    2.514107
H       -5.493934    3.473777    1.510011
H       -4.092976    4.302538    0.795977
H       -5.314380   -3.930259   -2.106680
H       -2.919657   -5.425793    1.102523
H       -1.869625    4.677556   -3.178140
H       -0.185048    5.995623    0.516155
C        4.767186    0.668943    1.947929
C        0.235076   -0.379891    4.147519
H        0.241912   -1.141057    3.360125
H        4.321998    0.067904    1.147819
C        4.677030   -1.539345   -1.857736
H        4.256476   -1.218589   -0.899205
C        0.052725   -3.772186   -2.153869
H        0.129041   -3.644981   -1.068977
C       -1.096733    4.080142    2.140336
H       -1.674273    3.229822    2.516096
C       -3.180675    2.477731   -2.286340
H       -3.098688    1.485072   -1.824706
C       -2.292877   -3.108651    2.300365
H       -2.154930   -2.032522    2.451871
C       -5.136375   -1.302148   -1.601294
H       -4.947077   -0.364796   -1.069685
C        1.114399    1.563378   -0.694740
H        0.591362    2.317734   -0.121948
C        1.559533    1.482286   -2.143505
C        2.382325    1.139314   -0.927118
H        3.380505    1.346380   -0.564530
C        5.250553   -0.299990   -2.556185
H        5.790360   -0.558571   -3.473927
H        4.465690    0.415105   -2.815843
H        5.967834    0.203775   -1.898619
C        5.802377   -2.543318   -1.560271
H        5.446056   -3.392399   -0.970960
H        6.231019   -2.935437   -2.489940
H        6.609528   -2.061721   -0.996561
C       -1.150831   -2.949960   -2.630859
H       -1.033937   -1.893146   -2.370049
H       -1.267874   -3.015392   -3.718810
H       -2.072490   -3.312689   -2.166956
C       -0.190865   -5.261889   -2.439109
H       -0.371689   -5.440967   -3.504876
H        0.660514   -5.882973   -2.144266
H       -1.074812   -5.608489   -1.893747
C        0.141236   -1.092185    5.505719
H        1.014405   -1.720223    5.700412
H        0.065946   -0.371192    6.327384
H       -0.751002   -1.726641    5.545350
C       -1.005962    0.497241    3.937586
H       -1.086618    1.270507    4.709849
H       -0.967717    1.007847    2.969274
H       -1.922127   -0.101644    3.973647
C        5.893593   -0.169154    2.573751
H        6.355448    0.365556    3.411797
H        5.524587   -1.126628    2.949691
H        6.675703   -0.377454    1.835079
C        5.351343    1.942613    1.322836
H        4.569659    2.604551    0.937463
H        5.943998    2.516792    2.043488
H        6.020379    1.685319    0.494733
C       -1.567198    5.337900    2.889187
H       -0.945916    6.205254    2.640832
H       -2.602129    5.597656    2.649802
H       -1.494278    5.185552    3.971710
C        0.380975    3.816402    2.457481
H        0.729531    2.869852    2.034852
H        1.017357    4.615798    2.061984
H        0.543900    3.765017    3.537915
C       -4.658656    2.891516   -2.199430
H       -5.021383    2.886758   -1.168551
H       -4.797494    3.901230   -2.602356
H       -5.287431    2.207534   -2.780489
C       -2.760091    2.345420   -3.753587
H       -2.995820    3.248241   -4.327916
H       -1.687260    2.157625   -3.852536
H       -3.298795    1.517700   -4.225115
C       -4.501750   -1.182231   -2.994533
H       -3.425688   -0.996618   -2.931455
H       -4.643893   -2.100625   -3.574924
H       -4.958771   -0.360486   -3.557092
C       -6.658134   -1.466726   -1.731151
H       -6.919270   -2.345065   -2.331656
H       -7.142912   -1.580326   -0.756921
H       -7.094881   -0.591866   -2.225022
C       -0.904676   -3.746551    2.177593
H       -0.967165   -4.830691    2.032721
H       -0.346051   -3.328156    1.335666
H       -0.318653   -3.572933    3.086002
C       -3.023005   -3.666688    3.532570
H       -3.994372   -3.187879    3.686360
H       -3.196377   -4.744216    3.434541
H       -2.425348   -3.509222    4.437322
H        2.824110   -3.119835   -5.847628
H        3.057480    3.036291    5.595537
H       -4.312698   -5.839624   -0.896450
H       -0.512632    6.299398   -1.913226
C        1.034382    0.399913   -3.060775
H        0.104396    0.700440   -3.556705
H        1.763825    0.132210   -3.832225
H        0.819713   -0.507722   -2.494979
C        1.869738    2.803762   -2.796069
C        2.403993    3.867951   -2.049956
C        1.670112    3.012464   -4.169890
C        2.722339    5.083489   -2.647751
H        2.574136    3.740543   -0.985338
C        1.988802    4.228992   -4.770483
H        1.269234    2.214168   -4.785579
C        2.517213    5.272590   -4.014001
H        3.136124    5.886254   -2.042682
H        1.826901    4.357274   -5.837764
H        2.770702    6.219319   -4.483248
172
TS-1_1a2b.log
Mg        0.210136    1.600799    0.038085
Mg        1.343207   -1.273705    0.360654
N        0.582229    2.988671    1.613684
N        0.488411    3.056271   -1.473170
N        3.287928   -2.068657    0.086280
N        0.705260   -3.019091    1.398214
C        1.900239    4.914115    2.470004
C        1.343188    4.053224    1.349622
C        1.722021    4.485844    0.063158
C        1.274306    4.105174   -1.215036
C        1.762893    4.984798   -2.349323
C        0.163783    2.785094    2.969513
C       -1.088810    3.303024    3.386886
C       -1.486790    3.127315    4.715502
C       -0.682929    2.459011    5.630860
C        0.536533    1.944317    5.212337
C        0.980148    2.088539    3.893150
C       -0.079770    2.959806   -2.786588
C       -1.355958    3.531347   -3.022296
C       -1.921065    3.416915   -4.295591
C       -1.266354    2.746183   -5.322424
C       -0.019824    2.185623   -5.080496
C        0.597311    2.285809   -3.828477
C        5.232257   -3.359433    0.911201
C        3.765712   -2.978453    0.943084
C        2.991133   -3.694507    1.871042
C        1.591273   -3.822398    1.986702
C        1.145444   -4.982081    2.857315
C        4.152818   -1.648310   -0.975716
C        4.267120   -2.450671   -2.139445
C        5.099102   -2.022970   -3.178487
C        5.813512   -0.833888   -3.094225
C        5.695329   -0.052768   -1.951947
C        4.877505   -0.436109   -0.883004
C       -0.690640   -3.335638    1.484275
C       -1.319519   -3.927247    0.358963
C       -2.689989   -4.192758    0.411823
C       -3.443968   -3.887642    1.538382
C       -2.821281   -3.313753    2.636699
C       -1.449945   -3.031546    2.640199
H        1.319731    4.840625    3.389486
H        1.947939    5.960895    2.161792
H        2.924152    4.596369    2.697105
H        2.390407    5.339575    0.065087
H        2.585699    4.486314   -2.873343
H        2.131796    5.941310   -1.975420
H        0.982732    5.169705   -3.089926
H       -2.439155    3.534996    5.042744
H        1.167696    1.421781    5.927145
H       -2.893766    3.861876   -4.486460
H        0.494821    1.662198   -5.882493
H        5.413159   -4.116928    0.141437
H        5.539420   -3.782510    1.870039
H        5.871444   -2.508055    0.672758
H        3.554516   -4.384035    2.490673
H        1.184419   -4.690167    3.912534
H        1.817847   -5.833801    2.731387
H        0.125500   -5.298684    2.636824
H        5.188338   -2.635899   -4.071994
H        6.261745    0.872301   -1.878580
H       -3.180666   -4.641642   -0.445642
H       -3.409859   -3.078160    3.519775
C       -1.974994    4.105156    2.445209
C        2.335001    1.505776    3.519873
H        2.519063    1.744419    2.467107
H       -1.660294    3.864810    1.424013
C       -2.105490    4.295458   -1.940191
H       -1.661060    4.007967   -0.981820
C        1.967880    1.655169   -3.640935
H        2.320091    1.913731   -2.636993
C       -0.847991   -2.420257    3.898101
H        0.234795   -2.350102    3.755175
C       -0.520524   -4.332095   -0.871490
H        0.319971   -3.631903   -0.963938
C        4.841582    0.445643    0.356040
H        4.105652    0.014286    1.043158
C        3.505200   -3.758410   -2.310588
H        2.988133   -3.971518   -1.370264
C       -1.665872    0.041790    0.355623
H       -1.619370   -0.640098    1.194102
C       -2.504637    0.089106   -0.910119
C       -2.213657    1.236361    0.024647
H       -2.761892    2.039896    0.497434
C       -3.598444    3.947021   -1.889644
H       -4.135839    4.314348   -2.770986
H       -3.758988    2.867879   -1.822315
H       -4.064809    4.417243   -1.016704
C       -1.926025    5.813822   -2.099639
H       -0.875634    6.109653   -2.034293
H       -2.311207    6.152069   -3.068639
H       -2.472779    6.350826   -1.316145
C        1.893162    0.125603   -3.722869
H        1.226173   -0.277051   -2.953628
H        1.514797   -0.199995   -4.698770
H        2.882838   -0.316326   -3.576648
C        2.998097    2.180343   -4.652269
H        2.751185    1.869672   -5.673584
H        3.058359    3.273017   -4.649502
H        3.990314    1.780366   -4.418898
C        3.475632    2.106239    4.356179
H        3.493753    3.197945    4.302250
H        3.380844    1.832250    5.412794
H        4.444353    1.731338    4.008053
C        2.342044   -0.021994    3.660530
H        2.184422   -0.328979    4.700617
H        1.543210   -0.475203    3.063478
H        3.297875   -0.444132    3.332591
C       -1.770015    5.616160    2.639802
H       -2.026980    5.914273    3.662855
H       -0.734339    5.911614    2.454234
H       -2.408420    6.183512    1.953312
C       -3.463496    3.759312    2.582750
H       -3.639232    2.680417    2.529502
H       -3.879770    4.114900    3.531685
H       -4.039019    4.239345    1.784043
C       -1.104831   -3.290935    5.139128
H       -2.167854   -3.304338    5.403301
H       -0.792416   -4.327855    4.987481
H       -0.560649   -2.892403    6.002516
C       -1.377981   -1.002357    4.147746
H       -1.116071   -0.316719    3.336952
H       -2.468869   -1.002014    4.249595
H       -0.957794   -0.586098    5.067922
C        0.082618   -5.735008   -0.694791
H        0.753238   -5.782932    0.166776
H       -0.710788   -6.476592   -0.547638
H        0.654762   -6.025586   -1.583066
C       -1.325131   -4.268964   -2.173792
H       -2.065322   -5.074424   -2.234872
H       -1.857170   -3.318952   -2.275932
H       -0.657345   -4.383311   -3.033266
C        2.439504   -3.636182   -3.409436
H        1.723025   -2.840141   -3.187232
H        2.895100   -3.407757   -4.379363
H        1.885791   -4.575631   -3.516180
C        4.435142   -4.943506   -2.611263
H        4.924568   -4.835668   -3.585492
H        5.222633   -5.048073   -1.858900
H        3.864860   -5.878545   -2.633926
C        4.395008    1.874640    0.027938
H        5.091656    2.370207   -0.657143
H        3.404885    1.884732   -0.436659
H        4.343682    2.482719    0.936972
C        6.199514    0.468349    1.075688
H        6.523161   -0.533033    1.374191
H        6.980559    0.891162    0.433960
H        6.144818    1.085644    1.979301
H       -1.724639    2.664703   -6.304496
H       -1.004776    2.342266    6.662204
H        6.459901   -0.521509   -3.909957
H       -4.510533   -4.090606    1.553473
C       -1.859049    0.013081   -2.276088
H       -1.750705   -1.022127   -2.619023
H       -2.434160    0.565071   -3.026619
H       -0.860689    0.451848   -2.251305
C       -3.877633   -0.516639   -0.801536
C       -4.587422   -0.475593    0.433871
C       -4.510340   -1.095692   -1.888105
C       -5.853940   -0.989721    0.554197
H       -4.113084   -0.024722    1.299675
C       -5.817454   -1.637333   -1.799206
H       -4.012358   -1.139902   -2.851841
C       -6.511880   -1.586341   -0.551527
H       -6.371608   -0.943170    1.509786
C       -6.464404   -2.229648   -2.915331
C       -7.819439   -2.127019   -0.466380
C       -7.733728   -2.747798   -2.802548
H       -5.937336   -2.267327   -3.865966
C       -8.418915   -2.696546   -1.566295
H       -8.343218   -2.083743    0.485938
H       -8.215997   -3.198695   -3.665661
H       -9.421537   -3.108233   -1.489277
173
TS-1_1a2c.log
Mg        1.380095   -0.517174    0.444491
Mg       -1.712339   -0.021988    0.490599
N        2.398082   -0.252484    2.328612
N        2.619458   -2.138297   -0.094433
N       -3.264861   -1.335164    1.101657
N       -3.028282    1.665086    0.588951
C        3.495249   -1.301431    4.309336
C        2.981761   -1.317459    2.878510
C        3.195836   -2.552919    2.233757
C        3.124503   -2.908569    0.878298
C        3.679098   -4.280455    0.545638
C        2.363099    0.954182    3.101882
C        3.378532    1.925413    2.917601
C        3.361424    3.081802    3.703561
C        2.376660    3.293449    4.660572
C        1.378924    2.342293    4.828352
C        1.345034    1.172120    4.062413
C        2.922145   -2.546907   -1.436402
C        4.113129   -2.071562   -2.040810
C        4.445933   -2.525450   -3.320759
C        3.628106   -3.415074   -4.008251
C        2.450603   -3.854162   -3.416985
C        2.079206   -3.440875   -2.133610
C       -5.272877   -1.834638    2.463186
C       -4.271206   -0.876866    1.849959
C       -4.542827    0.483871    2.083887
C       -4.068361    1.635695    1.426071
C       -4.854746    2.894732    1.741824
C       -3.251141   -2.733521    0.788073
C       -3.977669   -3.204426   -0.333100
C       -3.935996   -4.567062   -0.644067
C       -3.205697   -5.464481    0.125166
C       -2.499579   -4.995619    1.225766
C       -2.505690   -3.641549    1.577843
C       -2.779595    2.856610   -0.173207
C       -3.237047    2.909167   -1.518235
C       -2.910247    4.022356   -2.297541
C       -2.159800    5.074176   -1.785993
C       -1.756090    5.034967   -0.461292
C       -2.064455    3.951132    0.369980
H        3.484677   -0.311463    4.762582
H        4.514794   -1.695131    4.344583
H        2.878172   -1.967741    4.922090
H        3.612528   -3.318234    2.879253
H        2.870362   -4.943127    0.221332
H        4.163279   -4.729429    1.414192
H        4.397104   -4.241974   -0.276524
H        4.147130    3.821384    3.576388
H        0.608916    2.504329    5.578820
H        5.368899   -2.184290   -3.782689
H        1.806896   -4.543254   -3.957370
H       -6.079279   -2.038056    1.750006
H       -5.726851   -1.395576    3.354435
H       -4.826603   -2.795212    2.721800
H       -5.370295    0.666270    2.760974
H       -4.484143    3.333386    2.674829
H       -5.912039    2.663198    1.888664
H       -4.762697    3.648401    0.959180
H       -4.491900   -4.931314   -1.504471
H       -1.937221   -5.697755    1.836219
H       -3.244206    4.068902   -3.328524
H       -1.192343    5.869295   -0.052219
C        4.532185    1.701432    1.951480
C        0.233383    0.167035    4.326437
H        0.381065   -0.676692    3.644343
H        4.223648    0.911308    1.258613
C        5.063366   -1.128245   -1.314734
H        4.515082   -0.719646   -0.459840
C        0.785620   -3.964251   -1.531815
H        0.778946   -3.687744   -0.472264
C       -1.665101    4.049265    1.836885
H       -2.037769    3.157676    2.349962
C       -4.118463    1.811366   -2.105804
H       -3.737007    0.849217   -1.737847
C       -1.745878   -3.209879    2.823069
H       -1.820361   -2.119268    2.890275
C       -4.804169   -2.280538   -1.216153
H       -4.771682   -1.280194   -0.773696
C        0.929104    1.597394   -0.683637
H        0.396423    2.295250   -0.053780
C        1.278920    1.648793   -2.157257
C        0.774056    0.633464   -3.145542
C       -0.599516    0.509103   -3.386319
C        1.660573   -0.095823   -3.941622
C       -1.074232   -0.316909   -4.404213
C        1.189925   -0.920710   -4.963190
C       -0.178093   -1.029067   -5.201369
H       -1.289620    1.094041   -2.783945
H        2.727911   -0.013226   -3.764014
H       -2.142538   -0.398966   -4.582164
H        1.897244   -1.478991   -5.568393
H       -0.546339   -1.666974   -6.000523
C        2.211166    1.307952   -1.030832
H        3.212557    1.588903   -0.732092
C        5.517128    0.047814   -2.189096
H        6.136159   -0.280837   -3.031077
H        4.666591    0.602745   -2.594245
H        6.124965    0.743606   -1.599839
C        6.290410   -1.873755   -0.765619
H        6.008177   -2.649801   -0.049403
H        6.853387   -2.351394   -1.575902
H        6.965992   -1.179096   -0.253571
C       -0.430140   -3.299060   -2.187946
H       -0.381110   -2.209266   -2.100333
H       -0.478053   -3.538041   -3.256014
H       -1.355753   -3.644239   -1.716506
C        0.659350   -5.492017   -1.615181
H        0.552863   -5.832936   -2.651024
H        1.529274   -6.003157   -1.189952
H       -0.231552   -5.821440   -1.070985
C        0.267143   -0.368081    5.766560
H        1.237941   -0.800619    6.021025
H        0.061744    0.428252    6.490677
H       -0.496961   -1.140842    5.905318
C       -1.146518    0.767708    4.032515
H       -1.368748    1.609142    4.698497
H       -1.201645    1.143010    3.005030
H       -1.937929    0.023062    4.166344
C        5.780361    1.195498    2.692422
H        6.121775    1.934423    3.426495
H        5.583459    0.261836    3.225066
H        6.601121    1.015678    1.989099
C        4.882268    2.950033    1.132312
H        4.003540    3.372945    0.636956
H        5.323028    3.736543    1.754584
H        5.620668    2.703142    0.361910
C       -2.305542    5.280274    2.502967
H       -1.875232    6.209200    2.113230
H       -3.385200    5.325650    2.337244
H       -2.124706    5.265438    3.583583
C       -0.145999    4.103306    2.037333
H        0.342930    3.167913    1.752941
H        0.303273    4.913217    1.452611
H        0.098223    4.276302    3.088963
C       -5.574776    1.934422   -1.625244
H       -5.666846    1.809712   -0.545411
H       -5.984309    2.914620   -1.894408
H       -6.197901    1.168718   -2.101228
C       -4.113791    1.769269   -3.638284
H       -4.659301    2.619109   -4.064042
H       -3.104221    1.776530   -4.057283
H       -4.620758    0.863350   -3.985333
C       -4.209991   -2.186818   -2.628426
H       -3.177958   -1.824957   -2.607986
H       -4.204936   -3.164988   -3.122092
H       -4.801086   -1.505636   -3.250747
C       -6.276818   -2.711068   -1.288176
H       -6.389355   -3.679560   -1.787861
H       -6.724445   -2.801152   -0.293867
H       -6.861476   -1.979465   -1.856602
C       -0.259709   -3.572566    2.737048
H       -0.109282   -4.656129    2.677446
H        0.209139   -3.122337    1.857563
H        0.278403   -3.216073    3.621282
C       -2.359310   -3.803934    4.101140
H       -3.407895   -3.519150    4.226171
H       -2.312115   -4.898612    4.090709
H       -1.811287   -3.458700    4.984942
H        3.908708   -3.764323   -4.998707
H        2.389139    4.191595    5.272246
H       -3.192036   -6.521287   -0.127370
H       -1.897662    5.918314   -2.416784
C        1.428356    3.045448   -2.724494
C        1.860049    4.103194   -1.906710
C        1.172319    3.329410   -4.074456
C        2.025686    5.388718   -2.414456
H        2.070131    3.918450   -0.857958
C        1.342208    4.614939   -4.584115
H        0.841507    2.535044   -4.734770
C        1.769013    5.653256   -3.758794
H        2.361272    6.185843   -1.755856
H        1.140996    4.802725   -5.635763
H        1.904209    6.654677   -4.158427
136
TS-1_1b2b.log
Mg        0.808663   -0.213306    1.521411
Mg        0.528931   -0.649376   -1.483146
N        0.838038   -1.802890    2.873962
N        2.045752    0.996488    2.700376
N        1.854731   -0.452547   -3.092572
N       -0.975459   -1.380406   -2.736362
C        1.341891   -2.882244    5.031660
C        1.385391   -1.696447    4.087771
C        2.058897   -0.561239    4.573080
C        2.427330    0.635397    3.925141
C        3.378571    1.525471    4.701316
C        0.351946   -3.089201    2.489162
C       -0.986688   -3.456778    2.721555
C       -1.410756   -4.737261    2.352545
C       -0.553425   -5.661668    1.755097
C        0.762380   -5.263352    1.507065
C        1.230742   -3.996557    1.861331
C        2.555750    2.227505    2.184739
C        1.916475    3.449276    2.478175
C        2.430646    4.626284    1.928366
C        3.553995    4.631347    1.099141
C        4.170969    3.408787    0.829571
C        3.693142    2.205962    1.355779
C        2.585841   -0.543473   -5.447136
C        1.548826   -0.746418   -4.360436
C        0.310511   -1.254230   -4.789873
C       -0.842369   -1.571932   -4.050429
C       -1.981405   -2.190068   -4.835181
C        3.189601   -0.010194   -2.840862
C        3.493847    1.363322   -2.853069
C        4.818523    1.763751   -2.656086
C        5.845545    0.845518   -2.431577
C        5.508635   -0.509162   -2.375487
C        4.200151   -0.955125   -2.572541
C       -2.220133   -1.749741   -2.140785
C       -3.283912   -0.826216   -2.104483
C       -4.479426   -1.198536   -1.485230
C       -4.650168   -2.455697   -0.900550
C       -3.576390   -3.346804   -0.939572
C       -2.362043   -3.018722   -1.548940
H        0.320094   -3.249126    5.165444
H        1.751720   -2.622190    6.008822
H        1.919542   -3.720348    4.627438
H        2.436605   -0.659624    5.583676
H        4.336892    1.601507    4.176018
H        3.564752    1.125917    5.699279
H        2.998679    2.545642    4.797422
H       -2.443753   -5.019773    2.548626
H        1.449945   -5.960663    1.030861
H        1.935541    5.568224    2.159545
H        5.053983    3.383841    0.194206
H        2.932462    0.494419   -5.469186
H        2.181344   -0.796662   -6.428325
H        3.472500   -1.159502   -5.266880
H        0.240824   -1.451489   -5.852853
H       -2.217818   -3.187004   -4.448762
H       -1.728317   -2.279184   -5.892744
H       -2.897778   -1.599660   -4.743813
H        5.051419    2.826645   -2.685191
H        6.287526   -1.244283   -2.179345
H       -5.294014   -0.478400   -1.451148
H       -3.681231   -4.329337   -0.483381
C       -1.433969    0.255886    0.735909
H       -1.968074   -0.583122    0.304699
C       -1.692955    1.756731    0.748654
C       -1.366492    0.892791    1.936301
H       -1.718807    0.756424    2.950904
C       -0.667133    2.716321    0.178407
H       -0.806364    2.867896   -0.899586
H       -0.722870    3.696451    0.663566
H        0.346185    2.335275    0.331363
C       -3.129862    2.179484    0.606450
C       -4.173113    1.371509    1.146176
C       -3.489238    3.366121   -0.009494
C       -5.490686    1.746810    1.063325
H       -3.915662    0.439290    1.638587
C       -4.840202    3.783611   -0.114461
H       -2.728903    4.017807   -0.429006
C       -5.870951    2.959649    0.433460
H       -6.264823    1.112092    1.489037
C       -5.205205    5.000912   -0.747056
C       -7.220315    3.380926    0.330013
C       -6.523723    5.383306   -0.834278
H       -4.421510    5.629390   -1.163869
C       -7.542052    4.566230   -0.290515
H       -7.999977    2.749867    0.750647
H       -6.787980    6.317668   -1.322057
H       -8.579941    4.879099   -0.364570
C        3.878025   -2.424386   -2.514030
H        3.111201   -2.633997   -1.758761
H        3.484278   -2.798806   -3.465730
H        4.767164   -3.009207   -2.263277
C        2.414123    2.385205   -3.087146
H        1.890548    2.222231   -4.035536
H        1.654044    2.344912   -2.297719
H        2.828675    3.396613   -3.095946
C        7.275245    1.295240   -2.275049
H        7.805911    0.697807   -1.526759
H        7.828186    1.196022   -3.217572
H        7.335630    2.344980   -1.972798
C       -3.133259    0.542454   -2.711270
H       -2.267886    1.067616   -2.293101
H       -2.975373    0.497458   -3.795050
H       -4.018385    1.153662   -2.521772
C       -1.228370   -4.007908   -1.573830
H       -0.830346   -4.147342   -2.584449
H       -0.393174   -3.678553   -0.943593
H       -1.552124   -4.979566   -1.194073
C       -5.962288   -2.845120   -0.270896
H       -6.462197   -1.981715    0.178788
H       -6.650784   -3.266042   -1.014458
H       -5.825125   -3.600842    0.508474
C       -1.950669   -2.501432    3.372363
H       -2.910734   -2.988421    3.564039
H       -1.568848   -2.117065    4.324115
H       -2.137449   -1.630120    2.735986
C        2.658988   -3.608684    1.590069
H        2.712221   -2.705929    0.968401
H        3.205564   -3.380251    2.511970
H        3.190944   -4.411480    1.072032
C       -1.019757   -7.053240    1.413825
H       -0.736185   -7.770191    2.194582
H       -2.108210   -7.098689    1.312192
H       -0.578025   -7.407769    0.476926
C        0.709384    3.497134    3.375977
H       -0.026610    2.741589    3.085720
H        0.967637    3.298605    4.423409
H        0.234683    4.481636    3.337361
C        4.393166    0.908820    1.059223
H        4.681764    0.382847    1.975820
H        3.745127    0.226575    0.494242
H        5.288838    1.075525    0.457839
C        4.067287    5.913077    0.496120
H        3.553103    6.145741   -0.445046
H        3.910735    6.763354    1.167381
H        5.137238    5.851376    0.274886
137
TS-1_1b2c.log
Mg       -0.589354   -1.028527    0.743111
Mg       -0.133894    1.928186    0.163418
N       -0.385837   -1.654205    2.752839
N       -2.355507   -2.124398    0.498241
N       -1.543220    3.447378    0.509948
N        1.392543    3.342911   -0.064010
C       -1.366788   -2.181445    4.951604
C       -1.474986   -1.943188    3.459293
C       -2.761948   -2.100522    2.905011
C       -3.143034   -2.305139    1.563542
C       -4.555951   -2.818544    1.364725
C        0.886467   -1.718023    3.391836
C        1.595078   -2.935319    3.438917
C        2.882771   -2.952633    3.984904
C        3.484665   -1.808181    4.506628
C        2.753149   -0.618142    4.475103
C        1.468902   -0.551451    3.931945
C       -2.840975   -2.625450   -0.749135
C       -2.628572   -3.978379   -1.082134
C       -3.140751   -4.470420   -2.285095
C       -3.857618   -3.661943   -3.170280
C       -4.021060   -2.317240   -2.834608
C       -3.519982   -1.780549   -1.645421
C       -2.290385    5.685688    1.224030
C       -1.209513    4.698542    0.832241
C        0.104743    5.203197    0.817552
C        1.287984    4.611485    0.341333
C        2.499802    5.518910    0.275210
C       -2.935387    3.131376    0.455232
C       -3.646705    3.332528   -0.744815
C       -5.010051    3.033527   -0.783014
C       -5.688495    2.524305    0.326816
C       -4.956549    2.311914    1.495809
C       -3.591492    2.601923    1.581905
C        2.627313    2.937861   -0.656150
C        2.828507    3.116562   -2.038554
C        4.032592    2.692534   -2.608052
C        5.039355    2.089969   -1.852168
C        4.814483    1.923174   -0.484222
C        3.629166    2.335102    0.128607
H       -0.947442   -3.174791    5.147269
H       -2.348536   -2.135029    5.426820
H       -0.702495   -1.459292    5.432902
H       -3.552816   -2.255086    3.629720
H       -5.079445   -2.254965    0.587574
H       -5.126734   -2.758079    2.292881
H       -4.546200   -3.863972    1.038134
H        3.426983   -3.895727    4.005081
H        3.191870    0.288157    4.889567
H       -2.979373   -5.518717   -2.531778
H       -4.556272   -1.658970   -3.516858
H       -2.961915    5.880707    0.381293
H       -1.858782    6.634796    1.546034
H       -2.915413    5.290380    2.030257
H        0.203903    6.233376    1.138418
H        3.365255    5.064228    0.765939
H        2.294952    6.482565    0.744432
H        2.794567    5.699251   -0.763942
H       -5.556871    3.204662   -1.708973
H       -5.461084    1.914575    2.374848
H        4.184688    2.836358   -3.676414
H        5.584844    1.457593    0.127701
C        1.687293   -0.931160   -0.021473
H        2.317774   -0.300112    0.590431
C        1.882942   -1.588357   -1.371845
C        0.983035   -1.267583   -2.533368
C        1.097789   -0.036391   -3.194252
C        0.072447   -2.207996   -3.017193
C        0.315063    0.244744   -4.311778
C       -0.712278   -1.929216   -4.137457
C       -0.592776   -0.703331   -4.787289
H        1.822548    0.690076   -2.835658
H       -0.021858   -3.164315   -2.510535
H        0.417294    1.201922   -4.816995
H       -1.419116   -2.671753   -4.493159
H       -1.202166   -0.485879   -5.660644
C        1.359341   -2.246238   -0.124067
H        1.565599   -3.158227    0.421426
C        3.312365   -1.922705   -1.728235
C        4.259046   -2.164113   -0.717487
C        3.732165   -2.051923   -3.060568
C        5.572232   -2.506750   -1.027243
H        3.962909   -2.093952    0.324983
C        5.044634   -2.403208   -3.370371
H        3.021662   -1.881930   -3.862632
C        5.974368   -2.630245   -2.356937
H        6.282704   -2.685574   -0.224097
H        5.338792   -2.504056   -4.412034
H        6.996699   -2.907580   -2.599329
C       -1.855553   -4.883254   -0.161013
H       -0.839740   -4.502793   -0.006048
H       -2.315884   -4.957192    0.830402
H       -1.782327   -5.892526   -0.575652
C       -3.716629   -0.326465   -1.326379
H       -4.294879   -0.172521   -0.409305
H       -2.756225    0.179576   -1.165025
H       -4.233094    0.188363   -2.140067
C       -4.452227   -4.228934   -4.433548
H       -3.841904   -5.043822   -4.835523
H       -5.455265   -4.635891   -4.252987
H       -4.549158   -3.464510   -5.210641
C        0.701140    0.741104    3.960197
H        1.327402    1.566707    4.308752
H        0.313503    0.993113    2.964298
H       -0.172263    0.680575    4.620234
C        0.976418   -4.218206    2.949443
H        0.427179   -4.724188    3.754085
H        0.258952   -4.039851    2.145504
H        1.741279   -4.917346    2.597564
C        4.861290   -1.857260    5.116769
H        5.432460   -2.714277    4.747871
H        5.432498   -0.950358    4.893782
H        4.809896   -1.945323    6.209260
C        3.438225    2.160506    1.610914
H        3.350965    3.123489    2.127862
H        2.519525    1.609131    1.841092
H        4.276417    1.615878    2.053037
C        1.766566    3.755882   -2.893841
H        0.829683    3.187877   -2.858787
H        1.522765    4.771199   -2.562453
H        2.089131    3.811327   -3.937211
C        6.312460    1.604820   -2.492845
H        6.262431    0.528264   -2.693586
H        6.499506    2.111291   -3.444453
H        7.177547    1.775366   -1.843806
C       -2.843628    2.358571    2.864170
H       -3.522420    2.029557    3.655554
H       -2.083828    1.578879    2.732097
H       -2.318791    3.254399    3.213122
C       -2.949938    3.860552   -1.970554
H       -2.469936    4.828590   -1.791187
H       -2.157406    3.178127   -2.300440
H       -3.654241    3.979515   -2.798411
C       -7.155027    2.187903    0.251693
H       -7.315299    1.203775   -0.206081
H       -7.611401    2.163099    1.245643
H       -7.703469    2.917487   -0.352844
130
TS-1.log
Mg       -0.373906   -1.236083    0.875142
Mg        0.049827    1.505793   -0.376736
N        0.426019   -1.745045    2.735569
N       -2.038887   -2.487380    1.093917
N       -1.215196    3.138520   -0.727563
N        1.704817    2.558993   -1.103120
C        0.571662   -3.065062    4.811866
C       -0.081866   -2.726120    3.486324
C       -1.232128   -3.471308    3.170957
C       -2.167412   -3.319052    2.127162
C       -3.429776   -4.148239    2.263383
C        1.488812   -0.976934    3.300320
C        2.833513   -1.332043    3.084221
C        3.839975   -0.565617    3.680096
C        3.556971    0.544283    4.476774
C        2.216180    0.895195    4.651512
C        1.178103    0.157592    4.078712
C       -3.109365   -2.435894    0.149285
C       -3.175700   -3.361541   -0.912022
C       -4.223261   -3.257403   -1.830617
C       -5.203430   -2.267936   -1.732135
C       -5.116442   -1.367287   -0.669394
C       -4.087389   -1.431229    0.273394
C       -1.829921    5.404512   -1.485383
C       -0.818698    4.297419   -1.263211
C        0.501631    4.596115   -1.641775
C        1.668227    3.816996   -1.547083
C        2.953889    4.499312   -1.967866
C       -2.587790    3.046697   -0.342221
C       -3.544542    2.547112   -1.244615
C       -4.887830    2.520000   -0.858873
C       -5.307732    2.957583    0.398323
C       -4.331894    3.403126    1.293307
C       -2.979577    3.453223    0.949048
C        2.976492    1.909047   -1.073687
C        3.444706    1.225437   -2.213504
C        4.675203    0.567109   -2.147198
C        5.452908    0.566079   -0.986989
C        4.960164    1.240818    0.131413
C        3.735036    1.912931    0.111989
H        1.641210   -3.260255    4.691611
H        0.104751   -3.939292    5.268152
H        0.488393   -2.225812    5.510632
H       -1.493172   -4.227423    3.901596
H       -4.298883   -3.493041    2.387969
H       -3.373096   -4.811399    3.127807
H       -3.623440   -4.750004    1.372014
H        4.877406   -0.854812    3.520542
H        1.967101    1.764534    5.258126
H       -4.272476   -3.975878   -2.647446
H       -5.871499   -0.591066   -0.562795
H       -2.653175    5.062597   -2.120313
H       -1.365070    6.272788   -1.954941
H       -2.282265    5.720737   -0.540075
H        0.647435    5.590327   -2.046724
H        3.656956    4.544388   -1.129502
H        2.764602    5.515805   -2.316258
H        3.459769    3.945395   -2.763930
H       -5.626194    2.150031   -1.567948
H       -4.630439    3.728882    2.288450
H        5.026448    0.031716   -3.026662
H        5.542490    1.246731    1.050798
C        3.193035   -2.526490    2.242030
H        4.272390   -2.700883    2.255536
H        2.697374   -3.438926    2.590417
C       -0.254979    0.559003    4.300421
H       -0.770802    0.726557    3.346473
H       -0.823220   -0.217295    4.825210
H       -0.317310    1.478745    4.888675
C        4.656811    1.323032    5.150812
H        2.888704   -2.384187    1.199937
H        4.432460    2.394175    5.180055
H        4.797512    0.995391    6.188559
H        5.614316    1.192630    4.637594
C       -2.148517   -4.452379   -1.054925
H       -2.262641   -5.228129   -0.287756
H       -2.234010   -4.941735   -2.029275
H       -1.135039   -4.053774   -0.950301
C       -4.033513   -0.455279    1.415839
H       -4.896711    0.212840    1.401474
H       -4.002681   -0.964429    2.385328
H       -3.135435    0.173420    1.360310
C       -6.304185   -2.161661   -2.755377
H       -6.587877   -3.145068   -3.143277
H       -7.199659   -1.695064   -2.333457
H       -5.993941   -1.552933   -3.614173
C        3.238552    2.630380    1.338043
H        2.360891    2.131734    1.767272
H        4.006898    2.650513    2.114230
H        2.944158    3.661651    1.116762
C        2.631329    1.194402   -3.478962
H        3.083615    0.529281   -4.217872
H        1.613496    0.839262   -3.286777
H        2.533281    2.189124   -3.929568
C        6.793669   -0.120266   -0.953085
H        6.813016   -0.994242   -1.611352
H        7.593662    0.553078   -1.285910
H        7.049417   -0.452315    0.057735
C       -1.958469    3.947578    1.938412
H       -2.429079    4.197417    2.893187
H       -1.189804    3.188965    2.128954
H       -1.431301    4.837903    1.577520
C       -3.131955    2.061410   -2.607968
H       -2.449354    1.206519   -2.532920
H       -4.001279    1.740941   -3.188030
H       -2.605801    2.833927   -3.179369
C       -6.767026    2.970273    0.773979
H       -7.346002    2.273106    0.161021
H       -6.915064    2.699030    1.824203
H       -7.204534    3.966744    0.633963
C        1.302096   -1.267671   -0.873174
H        2.183426   -0.660962   -0.698057
C        0.766456   -1.977048   -2.109002
C        1.794968   -2.356241   -3.142097
C        0.943495   -2.574288   -0.740438
C        1.493367   -2.376687   -4.513122
C        3.094167   -2.731556   -2.759395
C        2.446844   -2.749947   -5.458874
H        1.345011   -3.484649   -0.312999
C        4.047434   -3.104826   -3.702193
C        3.730566   -3.115903   -5.060415
H        0.500452   -2.101998   -4.853259
H        3.359554   -2.733693   -1.706742
H        2.180499   -2.757622   -6.512759
H        5.042336   -3.393798   -3.372811
H        4.472682   -3.411402   -5.796962
C       -0.614473   -1.650534   -2.643256
H       -0.593877   -0.798913   -3.335217
H       -1.050206   -2.502620   -3.175660
H       -1.295033   -1.396742   -1.826097
166
TS-2_1a2a.log
Mg        1.493739   -0.074912    0.263625
Mg       -1.630584    0.143978    0.333819
N        2.591251    0.967180    1.773646
N        2.807174   -1.727800    0.289313
N       -3.017995   -0.861451    1.586233
N       -3.086937    1.616945   -0.221418
C        3.779590    0.853907    3.956055
C        3.282004    0.245021    2.656726
C        3.607268   -1.117936    2.510573
C        3.491309   -1.985665    1.410062
C        4.224432   -3.304355    1.556633
C        2.518751    2.385297    1.967882
C        3.515090    3.216338    1.392579
C        3.430753    4.599607    1.577143
C        2.400319    5.173849    2.311438
C        1.433149    4.354054    2.876427
C        1.468972    2.964014    2.720366
C        2.991716   -2.648022   -0.797528
C        4.002161   -2.387353   -1.755659
C        4.204882   -3.306151   -2.789450
C        3.430999   -4.454451   -2.901240
C        2.425006   -4.688914   -1.972588
C        2.186236   -3.805053   -0.914016
C       -4.909946   -0.838810    3.183328
C       -4.061506   -0.200404    2.101645
C       -4.511099    1.057411    1.669904
C       -4.177411    1.804880    0.520934
C       -5.203092    2.868654    0.174167
C       -2.880688   -2.241942    1.947131
C       -3.620648   -3.222358    1.238723
C       -3.470378   -4.568199    1.586716
C       -2.616987   -4.962636    2.609970
C       -1.897248   -3.996532    3.301087
C       -2.012798   -2.636217    2.993486
C       -2.940495    2.356808   -1.442207
C       -3.210823    1.690343   -2.664005
C       -3.033924    2.380050   -3.866152
C       -2.605047    3.701848   -3.885324
C       -2.354002    4.351744   -2.684762
C       -2.517518    3.709935   -1.451727
H        3.797342    1.943186    3.936721
H        4.779399    0.485057    4.197600
H        3.117661    0.541763    4.772173
H        4.143201   -1.535426    3.355499
H        3.514908   -4.136589    1.586041
H        4.817996   -3.323895    2.471644
H        4.884389   -3.491050    0.705885
H        4.195302    5.239542    1.145569
H        0.633916    4.799089    3.464165
H        4.986700   -3.116864   -3.520295
H        1.812539   -5.582685   -2.062650
H       -5.643718   -1.519782    2.739631
H       -5.458776   -0.076979    3.740911
H       -4.311966   -1.430679    3.877509
H       -5.380450    1.429472    2.202018
H       -5.114042    3.709916    0.870037
H       -6.213062    2.465937    0.285314
H       -5.085720    3.251526   -0.839294
H       -4.036311   -5.321705    1.044553
H       -1.238329   -4.301033    4.110460
H       -3.243918    1.874976   -4.803793
H       -2.032261    5.390033   -2.699281
C        4.708985    2.643128    0.640498
C        0.399534    2.130323    3.409546
H        0.581282    1.081641    3.150261
H        4.446299    1.621633    0.344404
C        4.887664   -1.151923   -1.681808
H        4.456952   -0.492741   -0.921579
C        1.057773   -4.112550    0.057048
H        1.121016   -3.394065    0.880580
C       -2.283036    4.528850   -0.187229
H       -2.519005    3.896106    0.673943
C       -3.784329    0.280750   -2.689112
H       -3.488152   -0.215043   -1.756143
C       -1.233120   -1.635126    3.832623
H       -1.419417   -0.640791    3.412490
C       -4.571714   -2.868736    0.103043
H       -4.618984   -1.777848    0.032980
C        0.763368    1.601093   -1.301142
H        0.191638    2.353694   -0.777580
C        1.118492    1.485439   -2.771296
C        0.740772    0.313317   -3.640997
C        0.302674    0.502482   -4.959957
C        0.862196   -1.005198   -3.188501
C        0.005564   -0.579942   -5.789307
C        0.560683   -2.089799   -4.006353
C        0.131509   -1.882841   -5.317645
H        0.192968    1.505185   -5.357456
H        1.235054   -1.194536   -2.186512
H       -0.324406   -0.396776   -6.808875
H        0.686058   -3.096146   -3.619871
H       -0.094411   -2.727948   -5.962232
C        2.065749    1.349363   -1.614744
H        3.034454    1.756959   -1.356875
C        1.160950    2.828309   -3.493756
H        1.863075    2.798981   -4.335428
H        0.178036    3.119439   -3.878075
H        1.492530    3.611701   -2.807233
C        4.912408   -0.381967   -3.008864
H        5.402970   -0.955469   -3.803141
H        3.900939   -0.137808   -3.343240
H        5.472008    0.553253   -2.893783
C        6.316394   -1.503390   -1.239259
H        6.333159   -1.974560   -0.252159
H        6.789858   -2.192963   -1.947592
H        6.936429   -0.601120   -1.188414
C       -0.306157   -3.918609   -0.617685
H       -0.411004   -2.901135   -1.008672
H       -0.431817   -4.614244   -1.455849
H       -1.116470   -4.096247    0.095124
C        1.147308   -5.523226    0.656784
H        0.994847   -6.295888   -0.104930
H        2.117857   -5.713861    1.125863
H        0.369567   -5.654748    1.415861
C        0.469811    2.265615    4.938614
H        1.459487    2.010537    5.326213
H        0.247525    3.290956    5.254928
H       -0.264425    1.608023    5.416884
C       -1.007715    2.494736    2.923048
H       -1.272575    3.524092    3.189592
H       -1.083414    2.415943    1.832945
H       -1.762780    1.837128    3.366709
C        5.947444    2.549452    1.547008
H        6.239215    3.542664    1.907410
H        5.767729    1.916680    2.418945
H        6.795978    2.128505    0.996113
C        5.062541    3.437445   -0.624852
H        4.189781    3.608074   -1.262426
H        5.490660    4.416528   -0.383430
H        5.813583    2.897365   -1.211038
C       -3.200373    5.763464   -0.134355
H       -2.926408    6.492534   -0.904698
H       -4.251639    5.506661   -0.285985
H       -3.107637    6.264796    0.835536
C       -0.825254    4.987820   -0.046081
H       -0.127509    4.151598    0.039804
H       -0.515616    5.592835   -0.905190
H       -0.702016    5.600681    0.852621
C       -5.320912    0.332748   -2.697041
H       -5.713626    0.865952   -1.826887
H       -5.682732    0.845234   -3.595784
H       -5.742905   -0.678460   -2.693272
C       -3.271659   -0.573853   -3.850858
H       -3.643751   -0.215730   -4.817123
H       -2.180252   -0.588444   -3.894802
H       -3.623365   -1.604075   -3.738866
C       -4.051388   -3.401001   -1.239813
H       -3.063704   -2.996145   -1.477890
H       -3.965888   -4.493261   -1.226434
H       -4.735673   -3.132598   -2.052229
C       -5.997739   -3.381876    0.354278
H       -6.037382   -4.476729    0.359450
H       -6.395861   -3.034905    1.312534
H       -6.671929   -3.033925   -0.435941
C        0.275723   -1.895792    3.772246
H        0.533815   -2.878159    4.182777
H        0.645959   -1.857623    2.743834
H        0.821978   -1.145273    4.352805
C       -1.705345   -1.625469    5.295424
H       -2.769721   -1.389521    5.384169
H       -1.541596   -2.598925    5.770899
H       -1.148319   -0.879172    5.872699
H        3.606799   -5.158353   -3.710314
H        2.357248    6.251008    2.448050
H       -2.518563   -6.013087    2.870169
H       -2.477899    4.224421   -4.829715
172
TS-2_1a2b.log
Mg        1.590118    0.231563    0.262519
Mg       -1.455544    0.976518    0.172568
N        3.010210    1.819722    0.108678
N        2.753294   -0.828384    1.668955
N       -2.678050    1.787119    1.704726
N       -2.865689    1.515504   -1.346752
C        4.544925    3.379473    1.291960
C        3.784315    2.071077    1.165197
C        3.971450    1.200656    2.257023
C        3.598803   -0.142005    2.446805
C        4.238855   -0.819539    3.642291
C        3.082686    2.710191   -1.011920
C        4.026827    2.456260   -2.040670
C        4.082017    3.323128   -3.136191
C        3.239635    4.423668   -3.235996
C        2.323370    4.669111   -2.222633
C        2.225171    3.832178   -1.105621
C        2.673696   -2.242689    1.905226
C        3.520119   -3.111165    1.172927
C        3.469220   -4.483110    1.436091
C        2.601406   -5.007709    2.385690
C        1.755957   -4.151805    3.080005
C        1.772870   -2.769686    2.860166
C       -4.265248    3.497682    2.534366
C       -3.568030    2.745348    1.418235
C       -3.992057    3.090604    0.125474
C       -3.803718    2.430845   -1.107205
C       -4.801259    2.847215   -2.172599
C       -2.587844    1.373540    3.074424
C       -3.515786    0.426200    3.576915
C       -3.412580    0.017106    4.909939
C       -2.426432    0.520377    5.749704
C       -1.522769    1.449842    5.251301
C       -1.582956    1.892858    3.925194
C       -2.871161    0.829801   -2.607728
C       -3.398615   -0.484556   -2.654684
C       -3.375336   -1.181808   -3.865690
C       -2.851378   -0.611109   -5.018954
C       -2.348108    0.682003   -4.968314
C       -2.350404    1.426992   -3.783734
H        4.635967    3.912550    0.346096
H        5.543002    3.207947    1.702454
H        4.016928    4.031381    1.997567
H        4.610918    1.602143    3.035068
H        3.481660   -1.071782    4.390697
H        4.982812   -0.172186    4.108568
H        4.718953   -1.759515    3.359369
H        4.808387    3.137843   -3.922547
H        1.673137    5.537949   -2.290354
H        4.124822   -5.152695    0.885689
H        1.070293   -4.560813    3.818016
H       -5.119614    2.922475    2.906145
H       -4.643269    4.456357    2.172882
H       -3.607065    3.669612    3.386968
H       -4.731880    3.883803    0.093406
H       -4.562466    3.854594   -2.530454
H       -5.806982    2.888561   -1.746349
H       -4.809225    2.173561   -3.028914
H       -4.122151   -0.709916    5.297091
H       -0.758193    1.854991    5.909498
H       -3.785699   -2.186327   -3.906838
H       -1.952682    1.134391   -5.874294
C        5.026393    1.310339   -1.954510
C        1.228342    4.194201   -0.015177
H        1.281491    3.414409    0.752399
H        4.639699    0.596387   -1.218991
C        4.498963   -2.595255    0.128029
H        4.254849   -1.543137   -0.049531
C        0.808776   -1.891641    3.641462
H        1.071980   -0.847904    3.442393
C       -1.845170    2.864226   -3.845518
H       -1.976858    3.311616   -2.855462
C       -4.081820   -1.116015   -1.450260
H       -3.753674   -0.569936   -0.557577
C       -0.591885    2.953216    3.470004
H       -0.763748    3.123924    2.401792
C       -4.620450   -0.174386    2.717563
H       -4.597277    0.325355    1.744463
C        0.737130   -0.111003   -1.958496
H        0.318861    0.815943   -2.323077
C        0.827341   -1.469370   -2.629546
C        1.943492   -0.744216   -1.935559
H        2.972332   -0.502905   -2.167611
C        0.848303   -1.396976   -4.152507
H        1.404321   -2.241389   -4.576768
H       -0.160722   -1.403164   -4.577084
H        1.338256   -0.475100   -4.476379
C        4.361547   -3.338701   -1.207148
H        4.664606   -4.388111   -1.122347
H        3.331075   -3.312720   -1.570439
H        5.004918   -2.877687   -1.965121
C        5.949624   -2.659060    0.630260
H        6.094454   -2.060558    1.534384
H        6.241635   -3.690104    0.860640
H        6.638451   -2.280866   -0.133669
C       -0.631270   -2.102614    3.156584
H       -0.719653   -1.900057    2.083996
H       -0.956501   -3.135223    3.330441
H       -1.317483   -1.436966    3.687840
C        0.886372   -2.113574    5.158789
H        0.540495   -3.114854    5.438481
H        1.905161   -2.000543    5.543028
H        0.245072   -1.390988    5.673521
C        1.569701    5.539518    0.644185
H        2.587507    5.552448    1.042541
H        1.487444    6.363294   -0.073708
H        0.878008    5.750797    1.467077
C       -0.208877    4.229138   -0.547289
H       -0.344343    5.022522   -1.290881
H       -0.474505    3.284387   -1.034341
H       -0.925835    4.411483    0.260262
C        6.391478    1.797256   -1.440959
H        6.815808    2.545865   -2.119913
H        6.316593    2.249187   -0.449439
H        7.097981    0.962166   -1.376615
C        5.216734    0.574678   -3.288615
H        4.263057    0.285408   -3.740481
H        5.753783    1.190103   -4.018656
H        5.812085   -0.331963   -3.137248
C       -2.649225    3.703030   -4.854633
H       -2.463156    3.370806   -5.881800
H       -3.726234    3.641239   -4.680553
H       -2.353581    4.756406   -4.794490
C       -0.355399    2.949084   -4.204750
H        0.284831    2.468151   -3.461461
H       -0.154008    2.477072   -5.172521
H       -0.036747    3.994192   -4.273171
C       -5.605279   -0.933898   -1.549654
H       -5.883025    0.121619   -1.624160
H       -5.998082   -1.445756   -2.435610
H       -6.104285   -1.354989   -0.669715
C       -3.726006   -2.591696   -1.250836
H       -4.104444   -3.220598   -2.063252
H       -2.645429   -2.740861   -1.190248
H       -4.174875   -2.964356   -0.324984
C       -4.382299   -1.672271    2.478989
H       -3.422125   -1.854220    1.988131
H       -4.380924   -2.228082    3.423257
H       -5.173254   -2.092869    1.848335
C       -6.015864    0.045509    3.321180
H       -6.136948   -0.496834    4.265365
H       -6.214257    1.102496    3.522574
H       -6.788519   -0.317192    2.634562
C        0.858138    2.489626    3.644153
H        1.101636    2.306155    4.696399
H        1.049946    1.564906    3.092500
H        1.554526    3.249822    3.275650
C       -0.807823    4.287597    4.201929
H       -1.817571    4.680978    4.053384
H       -0.651077    4.177198    5.280729
H       -0.099057    5.041392    3.841463
H        2.580081   -6.077011    2.578261
H        3.303534    5.088270   -4.093310
H       -2.366798    0.195330    6.784896
H       -2.846637   -1.165888   -5.953477
C        0.220932   -2.726415   -2.066625
C        0.309477   -3.025162   -0.681559
C       -0.392716   -3.657746   -2.884070
C       -0.192013   -4.189459   -0.155610
H        0.819449   -2.330879   -0.021647
C       -0.919625   -4.876097   -2.381318
H       -0.483447   -3.478629   -3.950314
C       -0.820814   -5.153876   -0.984735
H       -0.086260   -4.389506    0.906505
C       -1.541258   -5.832949   -3.224556
C       -1.342578   -6.373036   -0.484282
C       -2.040713   -7.008039   -2.710944
H       -1.615256   -5.623032   -4.289364
C       -1.940415   -7.281862   -1.327341
H       -1.261149   -6.578823    0.580514
H       -2.513489   -7.732093   -3.369229
H       -2.336898   -8.213581   -0.932946
136
TS-2_1b2b.log
Mg        0.348994   -1.485726   -0.954024
Mg        0.447763    0.655578    1.248623
N        1.875618   -2.893918   -1.250912
N       -1.147084   -2.737232   -1.731545
N       -0.530135    0.764206    3.105426
N        1.713946    2.246738    1.754130
C        2.811971   -5.029376   -2.057221
C        1.668256   -4.047393   -1.890976
C        0.429989   -4.474975   -2.401831
C       -0.859681   -3.923485   -2.272588
C       -1.988285   -4.815535   -2.754140
C        3.165602   -2.706694   -0.665546
C        4.218022   -2.122108   -1.396059
C        5.472535   -1.995546   -0.789578
C        5.716965   -2.424963    0.514838
C        4.651025   -2.980031    1.227418
C        3.383142   -3.129893    0.662722
C       -2.533297   -2.395461   -1.641204
C       -3.197992   -1.798786   -2.731537
C       -4.553809   -1.485516   -2.601831
C       -5.267513   -1.738852   -1.428466
C       -4.579871   -2.313847   -0.357921
C       -3.226521   -2.650601   -0.443088
C       -0.978105    1.614074    5.378363
C       -0.199839    1.619512    4.077403
C        0.848653    2.552844    4.003212
C        1.741793    2.831922    2.955114
C        2.806083    3.867418    3.259590
C       -1.585258   -0.154319    3.396874
C       -2.914312    0.167845    3.066398
C       -3.930457   -0.731071    3.403401
C       -3.668344   -1.938684    4.052421
C       -2.336873   -2.250509    4.337769
C       -1.289447   -1.383537    4.019234
C        2.677663    2.690444    0.797669
C        2.417566    3.827183    0.006626
C        3.382246    4.239398   -0.915681
C        4.584084    3.549137   -1.094579
C        4.810612    2.420261   -0.306484
C        3.881316    1.979210    0.641171
H        3.685036   -4.559327   -2.517961
H        2.510959   -5.882341   -2.667270
H        3.142435   -5.403440   -1.082215
H        0.457395   -5.437937   -2.897062
H       -2.641141   -5.086070   -1.917296
H       -1.599836   -5.733246   -3.197934
H       -2.622454   -4.312715   -3.488666
H        6.285694   -1.556005   -1.364930
H        4.810933   -3.317470    2.250286
H       -5.063364   -1.023685   -3.445667
H       -5.108632   -2.514798    0.571787
H       -2.042276    1.794158    5.196817
H       -0.607452    2.380736    6.060479
H       -0.911818    0.642285    5.877320
H        0.996646    3.144673    4.898412
H        3.806026    3.444296    3.118853
H        2.721863    4.225774    4.286633
H        2.738153    4.726160    2.585310
H       -4.958692   -0.470749    3.158265
H       -2.103683   -3.194202    4.828359
H        3.187571    5.130163   -1.511185
H        5.742376    1.868953   -0.418794
C        4.024202   -1.673267   -2.819851
H        4.944572   -1.236029   -3.216614
H        3.739584   -2.504091   -3.475547
C        2.269940   -3.766614    1.449415
H        1.388846   -3.114689    1.492922
H        1.934820   -4.706472    0.995741
H        2.586908   -3.980733    2.473721
C        7.087781   -2.317326    1.131191
H        3.229091   -0.926843   -2.902402
H        7.038819   -1.946861    2.160598
H        7.586479   -3.293853    1.164924
H        7.731853   -1.641743    0.560792
C       -2.471235   -1.498852   -4.014851
H       -2.168101   -2.412385   -4.540352
H       -3.104545   -0.919884   -4.692141
H       -1.556442   -0.928026   -3.824482
C       -2.524228   -3.293616    0.720274
H       -3.215860   -3.469123    1.546400
H       -2.066802   -4.249180    0.440859
H       -1.717772   -2.655783    1.103470
C       -6.738653   -1.427267   -1.331809
H       -7.347640   -2.274045   -1.672831
H       -7.036271   -1.209735   -0.301388
H       -7.008492   -0.566117   -1.950957
C        4.174606    0.776417    1.495934
H        3.493151   -0.055075    1.276349
H        5.188356    0.411024    1.320892
H        4.066273    0.999520    2.562835
C        1.126719    4.587582    0.150923
H        0.266730    3.964003   -0.115967
H        0.957626    4.931452    1.176732
H        1.117248    5.464442   -0.502338
C        5.591238    4.000519   -2.119903
H        5.328098    3.641394   -3.122669
H        5.646976    5.092548   -2.173575
H        6.592236    3.623137   -1.890862
C        0.131253   -1.747606    4.357030
H        0.188027   -2.758939    4.768746
H        0.774767   -1.703955    3.471058
H        0.569609   -1.060408    5.090007
C       -3.239883    1.469067    2.385308
H       -2.758685    1.541547    1.403413
H       -4.317858    1.571480    2.234514
H       -2.896469    2.332824    2.965185
C       -4.785309   -2.865685    4.457548
H       -5.681891   -2.703660    3.851757
H       -4.494581   -3.916211    4.355901
H       -5.069607   -2.710443    5.505931
C        1.258802    0.577027   -1.749136
H        2.245950    0.682856   -1.312605
C        0.488657    1.512479   -2.668345
C        0.716213    0.046095   -2.884838
H        1.037127   -0.585744   -3.704948
C        1.357183    2.450832   -3.496850
H        0.845916    2.740129   -4.422556
H        1.619353    3.363809   -2.951932
H        2.291266    1.952754   -3.768280
C       -0.863350    2.060165   -2.297251
C       -1.195969    3.385240   -2.508892
C       -1.858036    1.213431   -1.740086
C       -2.475622    3.906446   -2.180073
H       -0.475423    4.069827   -2.945384
C       -3.108902    1.676557   -1.414412
H       -1.640349    0.157051   -1.616935
C       -2.813591    5.266697   -2.398283
C       -3.458266    3.036961   -1.617057
H       -3.850737    0.988850   -1.018007
C       -4.062841    5.744878   -2.074184
H       -2.066168    5.929601   -2.828518
C       -4.737312    3.556727   -1.296108
C       -5.034926    4.882076   -1.518049
H       -4.306976    6.789686   -2.246559
H       -5.482021    2.887966   -0.870741
H       -6.018552    5.269945   -1.267397
130
TS-2.log
Mg        0.603470   -1.288765   -0.239430
Mg       -0.845592    1.382080   -0.515088
N        0.177157   -2.808232   -1.650515
N        2.649670   -1.763515   -0.247975
N       -0.240353    2.995881   -1.721732
N       -2.765993    2.224849   -0.307631
C        0.748126   -4.133269   -3.650294
C        1.110909   -3.197543   -2.514681
C        2.471601   -2.840208   -2.430395
C        3.190714   -2.292931   -1.350173
C        4.700091   -2.380243   -1.471007
C       -1.124787   -3.379157   -1.758951
C       -1.434418   -4.571374   -1.073466
C       -2.734134   -5.080074   -1.146013
C       -3.735917   -4.456220   -1.890025
C       -3.400326   -3.290217   -2.581318
C       -2.118179   -2.738204   -2.527959
C        3.547102   -1.490762    0.830462
C        3.864241   -2.516507    1.744313
C        4.766335   -2.251131    2.776941
C        5.369774   -1.000135    2.929858
C        5.017902    0.005066    2.028402
C        4.111271   -0.212506    0.986488
C       -0.572933    4.861822   -3.299046
C       -1.093335    3.824458   -2.324682
C       -2.484883    3.833786   -2.106558
C       -3.245609    3.154557   -1.140081
C       -4.705954    3.552350   -1.054491
C        1.151681    3.185770   -1.980643
C        1.900827    4.052308   -1.161176
C        3.255360    4.247127   -1.442187
C        3.894206    3.596470   -2.499537
C        3.135674    2.721954   -3.279959
C        1.777574    2.499013   -3.038781
C       -3.633683    1.764586    0.727945
C       -3.716246    2.480378    1.939438
C       -4.545048    1.998458    2.956724
C       -5.298122    0.831465    2.810253
C       -5.197273    0.139597    1.601738
C       -4.383048    0.584953    0.557244
H        0.590144   -5.148153   -3.268450
H        1.547381   -4.175553   -4.392477
H       -0.180850   -3.837033   -4.143856
H        3.083965   -3.184897   -3.255308
H        5.176787   -1.424618   -1.236334
H        4.993075   -2.685084   -2.477048
H        5.103928   -3.111139   -0.762232
H       -2.964358   -5.999423   -0.609409
H       -4.156979   -2.793722   -3.186705
H        5.009572   -3.049505    3.476400
H        5.459734    0.994398    2.134554
H        0.067327    5.586231   -2.784514
H       -1.393265    5.403837   -3.772395
H        0.044350    4.404559   -4.077789
H       -3.039198    4.539718   -2.713540
H       -5.358288    2.674575   -1.081569
H       -4.979173    4.218316   -1.874633
H       -4.918953    4.066498   -0.111563
H        3.825835    4.930595   -0.815225
H        3.610852    2.198878   -4.108225
H       -4.603275    2.555171    3.890605
H       -5.773494   -0.773393    1.461215
C       -1.272790   -1.351303    1.260144
H       -2.199202   -1.345640    0.701897
C       -0.917880   -1.167538    2.714842
C       -0.004650   -0.068019    3.189476
C       -0.508447    1.225624    3.390429
C        1.326798   -0.323271    3.519240
C        0.303166    2.237903    3.896714
C        2.141997    0.687760    4.032461
C        1.634526    1.970450    4.221077
H       -1.550715    1.429437    3.158886
H        1.726831   -1.323001    3.373856
H       -0.104771    3.234444    4.047457
H        3.174556    0.464617    4.280579
H        2.268255    2.756842    4.622787
C       -0.440493   -2.271156    1.821187
H       -0.350989   -3.349116    1.845544
C       -2.016427   -1.493803    3.723428
H       -1.576930   -1.830313    4.669667
H       -2.638572   -0.618953    3.940465
H       -2.666514   -2.289128    3.345817
C       -2.931722    3.750434    2.137047
H       -1.866735    3.599964    1.931918
H       -3.264033    4.547819    1.462427
H       -3.036193    4.117097    3.161957
C       -4.332693   -0.169709   -0.742534
H       -4.753288    0.417260   -1.567846
H       -3.305263   -0.411877   -1.036195
H       -4.890798   -1.106796   -0.677594
C       -6.212546    0.351797    3.907219
H       -5.864014    0.678616    4.891454
H       -7.229516    0.742443    3.775931
H       -6.284475   -0.740015    3.920653
C        0.998211    1.546207   -3.903446
H        1.628652    1.130946   -4.694328
H        0.609347    0.709751   -3.309854
H        0.132620    2.025796   -4.373625
C        5.361951    3.804235   -2.767622
H        5.597545    3.677171   -3.828728
H        5.686500    4.805403   -2.467633
H        5.974191    3.083842   -2.210688
C        1.256310    4.760293    0.000778
H        0.376530    5.337756   -0.302063
H        0.916008    4.046129    0.760572
H        1.962741    5.443072    0.480821
C        3.761334    0.898641    0.039260
H        4.057512    0.674876   -0.991212
H        2.679779    1.077714    0.010166
H        4.244767    1.833415    0.331966
C        3.239557   -3.879416    1.615074
H        2.147925   -3.812508    1.676060
H        3.470607   -4.350878    0.653444
H        3.586710   -4.545212    2.410123
C        6.382739   -0.755679    4.018462
H        6.117782   -1.282665    4.940783
H        7.378723   -1.107559    3.721263
H        6.471707    0.309466    4.252345
C       -0.378499   -5.329158   -0.313026
H        0.129866   -6.055982   -0.959975
H        0.394706   -4.662723    0.074781
H       -0.816336   -5.891365    0.517405
C       -1.793157   -1.498983   -3.316145
H       -1.320575   -0.739884   -2.679229
H       -1.082398   -1.703184   -4.125652
H       -2.693209   -1.066796   -3.761853
C       -5.135980   -5.011139   -1.930243
H       -5.654550   -4.723665   -2.849941
H       -5.135998   -6.104038   -1.870980
H       -5.736586   -4.642326   -1.089149
166
TS-3_1a2a.log
Mg        1.441122   -0.713491    0.592337
Mg       -1.547289    1.047191   -0.389352
N        3.552581   -0.537182    0.538718
N        1.523860   -2.336934    1.939187
N       -1.716285    3.145048   -0.599421
N       -3.642918    0.780830   -0.562165
C        5.861696   -1.123841    1.224235
C        4.368970   -1.387300    1.165087
C        3.951025   -2.529365    1.872743
C        2.670183   -2.934532    2.284588
C        2.666099   -4.104812    3.250897
C        4.150308    0.607048   -0.083875
C        4.486564    0.564401   -1.460721
C        5.078520    1.695097   -2.034362
C        5.318282    2.846731   -1.292567
C        4.966718    2.881646    0.050420
C        4.392930    1.772554    0.679554
C        0.337985   -2.781205    2.609207
C       -0.559599   -3.647916    1.942427
C       -1.696534   -4.091551    2.624973
C       -1.956693   -3.692928    3.930619
C       -1.082942   -2.820224    4.567591
C        0.068340   -2.348649    3.930066
C       -2.920911    5.260265   -1.076948
C       -2.865449    3.751087   -0.922581
C       -4.103707    3.108095   -1.084438
C       -4.487383    1.778882   -0.827756
C       -5.987191    1.553756   -0.794003
C       -0.605899    3.998382   -0.300286
C       -0.530752    4.646322    0.956116
C        0.549562    5.497257    1.207723
C        1.538774    5.710484    0.255917
C        1.470148    5.049226   -0.964751
C        0.411848    4.186219   -1.265435
C       -4.213042   -0.500653   -0.270963
C       -4.622501   -0.802531    1.048494
C       -5.166918   -2.063203    1.311412
C       -5.329434   -3.002832    0.301921
C       -4.926241   -2.695469   -0.992941
C       -4.354676   -1.457592   -1.306912
H        6.413382   -2.056460    1.361606
H        6.080661   -0.483133    2.086421
H        6.238962   -0.610614    0.339522
H        4.760094   -3.135421    2.264682
H        1.770348   -4.720182    3.158423
H        2.699714   -3.740477    4.283473
H        3.548450   -4.729416    3.094597
H        5.353534    1.674634   -3.084582
H        5.148803    3.784517    0.627187
H       -2.389601   -4.761241    2.125512
H       -1.297431   -2.499124    5.583433
H       -1.996121    5.672645   -1.482777
H       -3.082444    5.734089   -0.102607
H       -3.753976    5.545436   -1.723175
H       -4.922970    3.770371   -1.340609
H       -6.500726    2.277347   -1.431032
H       -6.351290    1.701615    0.229424
H       -6.273013    0.545153   -1.093209
H        0.615220    6.004145    2.166708
H        2.255451    5.206633   -1.696968
H       -5.476662   -2.307683    2.323934
H       -5.053743   -3.436445   -1.776132
C        4.245761   -0.678889   -2.308816
H        3.383623   -1.198300   -1.874012
C        4.044630    1.851180    2.159137
H        3.811839    0.836963    2.498973
C       -0.280430   -4.136085    0.529060
H        0.305692   -3.354081    0.029449
C        0.977856   -1.370408    4.662183
H        1.928859   -1.327836    4.122552
C       -3.934708   -1.155182   -2.741110
H       -3.116125   -0.426484   -2.687677
C       -4.483164    0.203334    2.182310
H       -4.253683    1.176033    1.735648
C        0.345333    3.496073   -2.620727
H       -0.133457    2.521185   -2.454792
C       -1.573998    4.422730    2.043306
H       -2.453310    3.968516    1.576635
C        0.787222   -0.415743   -2.020427
C       -0.508474   -0.805707   -1.906304
H       -1.063701   -1.534264   -1.333797
C        0.159326   -1.010776   -3.273187
H        1.385397    0.476735   -1.921733
C        0.585210   -2.388766   -3.699552
C        0.288869   -2.883581   -4.979459
C        1.308579   -3.228218   -2.838222
C        0.694479   -4.156904   -5.377547
C        1.724764   -4.496338   -3.234999
C        1.415587   -4.972232   -4.509070
H       -0.261001   -2.268210   -5.684026
H        1.566459   -2.866345   -1.846475
H        0.448131   -4.508159   -6.376391
H        2.298890   -5.111283   -2.546943
H        1.737227   -5.962086   -4.820706
H       -2.840881   -4.056745    4.447392
H        5.776491    3.713140   -1.762126
H        2.365198    6.384210    0.466243
H       -5.767037   -3.973095    0.521300
C       -1.547014   -4.362878   -0.300610
H       -2.233512   -3.512941   -0.247728
H       -1.274880   -4.527522   -1.348042
H       -2.097299   -5.250964    0.030506
C        0.577417   -5.411056    0.520835
H        1.560205   -5.247137    0.969020
H        0.079203   -6.213996    1.076374
H        0.730233   -5.757383   -0.506892
C        1.285351   -1.795337    6.104545
H        0.398261   -1.739660    6.744815
H        1.665457   -2.820527    6.157062
H        2.039374   -1.131459    6.541050
C        0.380157    0.043368    4.638782
H        0.211723    0.384123    3.612113
H       -0.583858    0.069086    5.158641
H        1.049320    0.758643    5.130339
C        5.430726   -1.657525   -2.273617
H        6.349531   -1.169907   -2.620019
H        5.611635   -2.051805   -1.271684
H        5.232687   -2.509452   -2.933268
C        3.901198   -0.357997   -3.768134
H        3.121996    0.405125   -3.846743
H        4.776103   -0.004970   -4.326213
H        3.539934   -1.261318   -4.268505
C        5.210657    2.365744    3.014875
H        6.125847    1.789595    2.845526
H        5.438080    3.416201    2.803269
H        4.958269    2.297483    4.078694
C        2.794064    2.710304    2.383380
H        2.955565    3.739695    2.048875
H        1.935198    2.322949    1.824422
H        2.525218    2.734736    3.445464
C       -1.055104    3.429610    3.092566
H       -0.784343    2.473889    2.632049
H       -0.162868    3.820961    3.593514
H       -1.815887    3.236265    3.857263
C       -2.031523    5.722326    2.719321
H       -1.234421    6.173656    3.320074
H       -2.358135    6.470376    1.989846
H       -2.868977    5.520723    3.395900
C       -0.533893    4.259794   -3.623659
H       -0.531656    3.753053   -4.595439
H       -1.570955    4.330733   -3.289462
H       -0.151698    5.275762   -3.775557
C        1.721695    3.237268   -3.239661
H        2.189667    4.164909   -3.588511
H        2.411712    2.762846   -2.535891
H        1.619429    2.587530   -4.114896
C       -3.411073   -2.387534   -3.487069
H       -2.634221   -2.912138   -2.925305
H       -4.211372   -3.102732   -3.708288
H       -2.982266   -2.087124   -4.448076
C       -5.066867   -0.510624   -3.557695
H       -5.950798   -1.158743   -3.576304
H       -5.364964    0.459705   -3.155845
H       -4.744909   -0.353906   -4.593424
C       -3.314526   -0.167407    3.103909
H       -3.475049   -1.142627    3.573653
H       -2.370766   -0.230171    2.551193
H       -3.194727    0.578338    3.897937
C       -5.776643    0.364825    2.993074
H       -6.633773    0.593583    2.351764
H       -6.019383   -0.542038    3.557556
H       -5.668907    1.178072    3.719085
C       -0.261758   -0.076620   -4.394804
H        0.517901    0.014751   -5.160974
H       -1.176915   -0.419476   -4.892458
H       -0.464634    0.920589   -3.998278
172
TS-3_1a2b.log
Mg       -0.352616   -1.306674    1.045068
Mg        1.501592    1.140172   -0.857414
N       -0.953387   -3.337175    0.974843
N       -0.952627   -1.108739    3.058538
N        3.104585    0.699419   -2.164180
N        1.901523    3.217835   -0.930552
C       -1.832064   -5.442648    1.944390
C       -1.566843   -3.949802    1.989717
C       -1.951335   -3.326114    3.191030
C       -1.624956   -2.063095    3.712834
C       -2.036467   -1.858285    5.159171
C       -0.582531   -4.145037   -0.149542
C       -1.447206   -4.231943   -1.269918
C       -1.059959   -5.039365   -2.345165
C        0.148164   -5.728177   -2.340249
C        0.994514   -5.618611   -1.244772
C        0.646984   -4.843746   -0.133962
C       -0.555065    0.037346    3.820584
C       -1.281980    1.244922    3.700213
C       -0.892870    2.342788    4.473959
C        0.188170    2.266481    5.343827
C        0.912424    1.084063    5.435062
C        0.563727   -0.042476    4.684491
C        4.927200    1.275304   -3.745182
C        3.796381    1.650459   -2.804471
C        3.614816    3.033852   -2.642858
C        2.828532    3.755049   -1.725249
C        3.165501    5.231236   -1.634483
C        3.567791   -0.646010   -2.328104
C        4.703217   -1.094931   -1.611628
C        5.150967   -2.403328   -1.816850
C        4.503988   -3.258812   -2.699840
C        3.374014   -2.817654   -3.378388
C        2.884268   -1.519192   -3.207210
C        1.235017    4.093204   -0.013094
C        1.820708    4.368927    1.244164
C        1.147117    5.217916    2.127625
C       -0.063148    5.804479    1.781960
C       -0.629952    5.528683    0.542410
C       -0.010301    4.668242   -0.370356
H       -2.673368   -5.705243    2.589518
H       -0.951429   -5.977064    2.319470
H       -2.024612   -5.810237    0.936279
H       -2.493165   -3.967871    3.876591
H       -2.276941   -0.817840    5.381504
H       -1.218801   -2.147873    5.828293
H       -2.897191   -2.485360    5.401911
H       -1.716029   -5.127115   -3.205827
H        1.941139   -6.152316   -1.245263
H       -1.446271    3.273200    4.394211
H        1.766127    1.033120    6.105514
H        4.736457    0.341742   -4.276275
H        5.857061    1.139108   -3.182394
H        5.096739    2.072581   -4.472150
H        4.274985    3.646337   -3.246540
H        3.568173    5.594100   -2.582811
H        3.939526    5.378370   -0.872280
H        2.311939    5.845854   -1.347857
H        6.024694   -2.757424   -1.276365
H        2.862608   -3.496391   -4.053303
H        1.585185    5.429195    3.099469
H       -1.578279    5.987939    0.280742
C       -2.781466   -3.496318   -1.314654
H       -2.666663   -2.592533   -0.704162
C        1.597345   -4.771769    1.052841
H        1.055985   -4.306812    1.882941
C       -2.494882    1.346770    2.788054
H       -2.336578    0.637491    1.965340
C        1.407818   -1.305351    4.796881
H        0.833990   -2.132010    4.367001
C       -0.660697    4.397642   -1.722543
H       -0.328786    3.402223   -2.043311
C        3.156445    3.767911    1.658381
H        3.606442    3.315709    0.768812
C        1.661601   -1.051729   -3.984087
H        1.139912   -0.327642   -3.343632
C        5.429198   -0.205867   -0.610309
H        5.117092    0.827291   -0.790720
C       -1.251504   -0.376859   -1.367464
C       -1.071761    0.942849   -1.104049
H       -1.178003    1.592934   -0.247678
C       -2.151138    0.583992   -2.135778
H       -0.694589   -1.224486   -1.735154
C       -3.602859    0.656247   -1.758081
C       -4.550610    1.207152   -2.603242
C       -4.056351    0.137092   -0.512228
C       -5.926181    1.267305   -2.261676
C       -5.381141    0.168098   -0.152491
C       -6.359219    0.736990   -1.008129
H       -4.257469    1.607306   -3.569173
H       -3.330448   -0.318115    0.155365
H       -5.696256   -0.254609    0.798682
H        0.468720    3.128055    5.943969
H        0.427486   -6.346478   -3.189238
H        4.874026   -4.268962   -2.854091
H       -0.566302    6.473087    2.475367
C       -2.680195    2.735111    2.170051
H       -1.755659    3.117284    1.727832
H       -3.448013    2.690752    1.391074
H       -3.018549    3.468736    2.910517
C       -3.787692    0.921798    3.501874
H       -3.755614   -0.122345    3.821836
H       -3.961134    1.544422    4.387163
H       -4.646406    1.042426    2.832798
C        1.742481   -1.682755    6.246211
H        2.425964   -0.962702    6.709162
H        0.846127   -1.735907    6.872374
H        2.235978   -2.660135    6.277124
C        2.693570   -1.168946    3.969565
H        2.466556   -0.960796    2.918818
H        3.313693   -0.346853    4.343466
H        3.287092   -2.089096    4.014554
C       -3.930202   -4.314190   -0.702583
H       -4.042291   -5.275383   -1.217831
H       -3.775786   -4.513155    0.359759
H       -4.873823   -3.766805   -0.802515
C       -3.178376   -3.050475   -2.727066
H       -2.359237   -2.539614   -3.240663
H       -3.490788   -3.896878   -3.349562
H       -4.024577   -2.359380   -2.671743
C        2.059997   -6.157039    1.525750
H        1.214529   -6.823327    1.724371
H        2.699802   -6.647656    0.784207
H        2.644720   -6.066211    2.447644
C        2.805737   -3.882179    0.735114
H        3.384215   -4.284220   -0.102328
H        2.496860   -2.869466    0.453597
H        3.470168   -3.805331    1.603163
C        5.014318   -0.560297    0.824541
H        3.931193   -0.469811    0.956667
H        5.292883   -1.591348    1.068578
H        5.502615    0.102807    1.547559
C        6.956506   -0.256400   -0.751641
H        7.362340   -1.231255   -0.460210
H        7.279630   -0.058654   -1.778708
H        7.420289    0.492452   -0.100601
C        2.038203   -0.312184   -5.277640
H        1.135539   -0.019379   -5.825885
H        2.614019    0.594097   -5.079234
H        2.632115   -0.959663   -5.932890
C        0.677756   -2.179868   -4.306222
H        1.070869   -2.852039   -5.077446
H        0.439374   -2.787350   -3.428361
H       -0.253702   -1.759785   -4.699383
C       -2.192149    4.378482   -1.659965
H       -2.565736    3.720930   -0.871080
H       -2.607426    5.378617   -1.492287
H       -2.600325    4.022421   -2.610829
C       -0.208996    5.398418   -2.798867
H       -0.438803    6.426344   -2.495095
H        0.862393    5.334464   -2.998884
H       -0.732932    5.203023   -3.741328
C        2.960804    2.652891    2.693364
H        2.497685    3.037790    3.607090
H        2.307721    1.860214    2.312794
H        3.922212    2.201204    2.962978
C        4.140331    4.822102    2.185313
H        4.270342    5.647910    1.478704
H        3.805826    5.251124    3.136104
H        5.121779    4.368830    2.362491
C       -1.837491    0.874168   -3.592825
H       -2.397030    0.214589   -4.267474
H       -2.080489    1.908760   -3.863876
H       -0.772229    0.730769   -3.785586
C       -6.893606    1.835948   -3.130634
H       -6.566049    2.240097   -4.085786
C       -8.222224    1.879044   -2.776187
H       -8.951152    2.318687   -3.451647
C       -7.734677    0.793588   -0.670910
H       -8.057044    0.386732    0.284883
C       -8.648311    1.352732   -1.534637
H       -9.700434    1.391497   -1.266131
173
TS-3_1a2c.log
Mg        1.671337    0.916293   -0.171246
Mg       -1.455528   -0.795715   -0.618642
N        3.737815    0.537765    0.137133
N        2.014872    2.964507   -0.529396
N       -1.665682   -2.762812   -1.347859
N       -3.552335   -0.427541   -0.752156
C        6.138752    1.158544    0.165077
C        4.661624    1.501854    0.125739
C        4.388395    2.876369    0.004497
C        3.205763    3.546824   -0.350335
C        3.380578    5.032787   -0.604282
C        4.204047   -0.814069    0.239541
C        4.305113   -1.426724    1.514116
C        4.771742   -2.743506    1.584774
C        5.112166   -3.455470    0.440022
C        4.995295   -2.848792   -0.803772
C        4.557180   -1.526814   -0.929390
C        0.978812    3.779151   -1.089341
C       -0.037249    4.296157   -0.252330
C       -1.019743    5.113740   -0.819978
C       -1.015765    5.413865   -2.176653
C       -0.028775    4.877778   -2.995255
C        0.976839    4.055880   -2.478104
C       -2.958703   -4.781904   -1.981933
C       -2.855999   -3.362822   -1.454908
C       -4.094563   -2.756940   -1.185787
C       -4.430991   -1.408054   -0.965471
C       -5.924099   -1.138040   -1.000537
C       -0.530765   -3.487144   -1.839611
C       -0.245400   -3.490651   -3.226061
C        0.852461   -4.225255   -3.683425
C        1.657258   -4.943671   -2.807373
C        1.379525   -4.918708   -1.446140
C        0.295137   -4.196881   -0.936804
C       -4.021459    0.924628   -0.683441
C       -3.857359    1.745997   -1.828695
C       -4.256676    3.083054   -1.764475
C       -4.812324    3.617049   -0.607723
C       -4.985826    2.802949    0.502681
C       -4.606456    1.455217    0.493016
H        6.716634    1.983873    0.586965
H        6.496163    0.998713   -0.858974
H        6.351728    0.247531    0.724349
H        5.259885    3.516415    0.084499
H        2.486109    5.605669   -0.356218
H        3.593054    5.213133   -1.663737
H        4.225134    5.419170   -0.029370
H        4.865477   -3.222276    2.555056
H        5.259532   -3.407721   -1.697545
H       -1.802829    5.520916   -0.188404
H       -0.038506    5.102676   -4.058370
H       -2.088443   -5.389336   -1.732763
H       -3.037565   -4.765797   -3.074781
H       -3.858617   -5.266812   -1.596692
H       -4.949631   -3.413831   -1.305129
H       -6.378693   -1.456378   -0.056259
H       -6.395447   -1.720123   -1.796341
H       -6.156458   -0.083449   -1.148663
H        1.077872   -4.237993   -4.746676
H        2.015184   -5.474100   -0.762885
H       -4.132297    3.717772   -2.635965
H       -5.434995    3.217016    1.401881
C        3.955823   -0.676278    2.793310
H        3.237014    0.102584    2.514308
C        4.481604   -0.893201   -2.311192
H        4.314217    0.179983   -2.173417
C       -0.047381    4.019422    1.244035
H        0.427285    3.041149    1.397672
C        2.016280    3.460567   -3.419528
H        2.852477    3.101202   -2.812261
C       -4.893299    0.621437    1.735652
H       -4.571793   -0.405146    1.532705
C       -3.339845    1.174602   -3.141812
H       -2.673238    0.337204   -2.898887
C       -0.001867   -4.234590    0.554646
H       -0.628831   -3.366138    0.787786
C       -1.087231   -2.709752   -4.226328
H       -2.003363   -2.394399   -3.717384
C        0.424157   -0.418513    1.930743
C       -0.806739    0.103776    1.707590
H       -1.206776    1.060671    1.409286
C       -0.484629   -0.331089    3.149118
H        1.048229   -1.230233    1.593227
C       -0.203590    0.726113    4.186465
C       -1.068977    0.913515    5.275591
C        0.908421    1.570263    4.084109
C       -0.825221    1.902393    6.225847
C        1.163400    2.552656    5.039597
C        0.294925    2.725798    6.116179
H       -1.936511    0.269195    5.382739
H        1.583772    1.446677    3.240713
H       -1.513164    2.027006    7.058180
H        2.044940    3.180877    4.941962
H        0.489236    3.492101    6.861553
C       -1.114778   -1.600850    3.662792
C       -0.602431   -2.237326    4.803980
C       -2.209401   -2.187293    3.019874
C       -1.168983   -3.416063    5.282917
C       -2.785418   -3.363064    3.499790
C       -2.266438   -3.983931    4.634696
H        0.241772   -1.794691    5.325303
H       -2.616301   -1.706976    2.132523
H       -0.753092   -3.891755    6.167412
H       -3.641401   -3.790860    2.984850
H       -2.712596   -4.900195    5.011691
H       -1.784353    6.057414   -2.596200
H        5.467539   -4.479411    0.519135
H        2.499392   -5.518610   -3.183587
H       -5.116821    4.659740   -0.576481
C       -1.456506    3.948018    1.840699
H       -2.124242    3.313227    1.250212
H       -1.407065    3.550705    2.859144
H       -1.920219    4.939157    1.904541
C        0.790590    5.046116    2.021927
H        1.842519    5.022795    1.727351
H        0.411307    6.060538    1.852168
H        0.738029    4.839419    3.095887
C        2.580478    4.476966   -4.421132
H        1.828143    4.791915   -5.152406
H        2.953897    5.377625   -3.923350
H        3.408778    4.032482   -4.983385
C        1.440899    2.244767   -4.159981
H        1.069955    1.491269   -3.456887
H        0.603021    2.538522   -4.801486
H        2.203255    1.776157   -4.792613
C        5.175105    0.027059    3.411922
H        5.967893   -0.696134    3.635977
H        5.590715    0.791829    2.752905
H        4.892701    0.516351    4.350764
C        3.293926   -1.561418    3.856034
H        2.462513   -2.143250    3.450183
H        4.007052   -2.262283    4.304642
H        2.905089   -0.935160    4.665279
C        5.785729   -1.056270   -3.104912
H        6.653134   -0.696816   -2.542298
H        5.973260   -2.103217   -3.366998
H        5.731404   -0.492445   -4.042616
C        3.295236   -1.447086   -3.109431
H        3.393708   -2.525167   -3.269314
H        2.347725   -1.286910   -2.584086
H        3.226873   -0.961924   -4.089653
C       -0.355073   -1.438227   -4.678223
H       -0.109209   -0.797549   -3.824820
H        0.583236   -1.685553   -5.186915
H       -0.972886   -0.858837   -5.373692
C       -1.500964   -3.547957   -5.443860
H       -0.641110   -3.808944   -6.070429
H       -1.988955   -4.482249   -5.149078
H       -2.199367   -2.984442   -6.072057
C       -0.804081   -5.485441    0.947188
H       -0.987665   -5.493056    2.026432
H       -1.774080   -5.525118    0.445706
H       -0.251521   -6.396048    0.687285
C        1.260425   -4.145307    1.417799
H        1.848165   -5.069339    1.378678
H        1.920279   -3.332494    1.100285
H        0.981729   -3.985303    2.464281
C       -4.121254    1.117701    2.965278
H       -3.042195    1.105876    2.805765
H       -4.410063    2.141481    3.227437
H       -4.337647    0.480911    3.829836
C       -6.396115    0.594796    2.064894
H       -6.745734    1.582432    2.385284
H       -7.005201    0.294736    1.208590
H       -6.593164   -0.103003    2.886327
C       -2.534632    2.173505   -3.975718
H       -3.170643    2.960394   -4.396919
H       -1.748177    2.653477   -3.387825
H       -2.066554    1.657510   -4.820501
C       -4.494089    0.598563   -3.978151
H       -5.025618   -0.194970   -3.447327
H       -5.218667    1.383290   -4.224198
H       -4.117277    0.180639   -4.918582
136
TS-3_1b2b.log
Mg        1.649854   -1.341442   -0.445946
Mg       -0.614937    0.069222    1.490843
N        3.740143   -1.503194   -0.515042
N        1.440749   -3.153395   -1.495152
N       -0.384179    1.919542    2.418365
N       -1.996243   -0.561035    2.923861
C        5.902705   -2.651462   -0.825109
C        4.387371   -2.623954   -0.843044
C        3.761407   -3.818226   -1.245101
C        2.418377   -4.059169   -1.581663
C        2.105627   -5.451970   -2.091444
C        4.535299   -0.378406   -0.140283
C        4.854656    0.603266   -1.097957
C        5.660222    1.680006   -0.720544
C        6.155511    1.815369    0.578270
C        5.791440    0.849310    1.518533
C        4.982042   -0.241111    1.187967
C        0.182216   -3.484433   -2.081115
C       -0.008264   -3.332783   -3.469921
C       -1.265059   -3.611636   -4.013787
C       -2.337968   -4.033626   -3.227057
C       -2.119622   -4.189685   -1.856568
C       -0.879093   -3.927654   -1.268869
C       -0.627548    3.596110    4.204381
C       -0.956313    2.258651    3.573499
C       -1.867525    1.451684    4.279963
C       -2.362739    0.170907    3.981045
C       -3.384380   -0.382632    4.954204
C        0.479818    2.868365    1.791475
C        1.869315    2.804878    2.014244
C        2.701626    3.702114    1.342784
C        2.196505    4.660262    0.459413
C        0.815639    4.711006    0.267641
C       -0.057497    3.834297    0.919307
C       -2.575141   -1.859991    2.798474
C       -1.969957   -2.963216    3.433479
C       -2.570878   -4.219132    3.325202
C       -3.742063   -4.420060    2.589486
C       -4.296273   -3.319444    1.933122
C       -3.736040   -2.041511    2.023537
H        6.302512   -1.928469   -1.544350
H        6.280674   -3.641071   -1.086448
H        6.305460   -2.367899    0.151124
H        4.429304   -4.657992   -1.396296
H        1.246055   -5.874933   -1.562876
H        2.960721   -6.117254   -1.960100
H        1.841554   -5.440872   -3.153336
H        5.914918    2.429314   -1.468261
H        6.150616    0.941492    2.542445
H       -1.407862   -3.488903   -5.086187
H       -2.933743   -4.531337   -1.220146
H        0.449051    3.687645    4.379699
H       -1.146730    3.721695    5.155812
H       -0.904246    4.424540    3.545622
H       -2.254278    1.890202    5.192059
H       -4.320199   -0.624253    4.440130
H       -3.599639    0.333860    5.748366
H       -3.034952   -1.313967    5.410679
H        3.774482    3.642680    1.511872
H        0.396789    5.452406   -0.410010
H       -2.106170   -5.065891    3.827720
H       -5.200616   -3.452447    1.341574
C        4.348151    0.486556   -2.510761
H        4.709724    1.315480   -3.125339
H        4.663819   -0.450510   -2.982329
H        3.251597    0.498931   -2.544059
C        4.599611   -1.253234    2.234482
H        3.512261   -1.389713    2.272023
H        5.026780   -2.242342    2.032702
H        4.939004   -0.938412    3.224980
C        7.074727    2.951711    0.944906
H        7.012385    3.191987    2.010632
H        8.121117    2.700606    0.730092
H        6.838610    3.858736    0.379867
C        1.119421   -2.888328   -4.365051
H        1.681546   -2.060161   -3.923234
H        1.844501   -3.692177   -4.542202
H        0.740428   -2.569722   -5.339928
C       -0.669270   -4.158755    0.201568
H       -1.595077   -4.469618    0.688835
H        0.092395   -4.926185    0.384757
H       -0.320428   -3.250443    0.709932
C       -3.693814   -4.287244   -3.832505
H       -4.308209   -3.378154   -3.827136
H       -3.613287   -4.617230   -4.872785
H       -4.243685   -5.053226   -3.277011
C       -4.378283   -0.874289    1.323095
H       -3.671032   -0.371536    0.652663
H       -5.237690   -1.199297    0.730231
H       -4.724490   -0.113633    2.032292
C       -0.692797   -2.792120    4.211503
H       -0.351193   -3.748322    4.617041
H        0.104254   -2.388581    3.574307
H       -0.805135   -2.090714    5.045627
C       -4.394602   -5.776730    2.525611
H       -3.651581   -6.580108    2.499389
H       -5.029922   -5.953245    3.402616
H       -5.029355   -5.875521    1.640020
C       -1.542617    3.938278    0.709668
H       -1.776973    4.637685   -0.095422
H       -1.979652    2.970118    0.449860
H       -2.058381    4.281870    1.614434
C        2.439988    1.808814    2.986522
H        2.173452    0.782727    2.706948
H        3.529477    1.874379    3.014957
H        2.056822    1.965802    4.001682
C        3.121591    5.597712   -0.272237
H        3.857435    6.044818    0.404983
H        3.682372    5.072386   -1.054824
H        2.569470    6.411259   -0.751570
C        0.062755    0.685662   -1.218102
C       -1.135346    0.028529   -1.063446
H       -1.455311   -1.002371   -1.015898
C       -0.991346    0.898998   -2.296472
H        0.622743    1.438030   -0.680398
C       -0.760894    0.254435   -3.655393
H       -1.713366    0.053666   -4.160074
H       -0.174362    0.909239   -4.311865
H       -0.232504   -0.693646   -3.547369
C       -1.775895    2.178335   -2.412377
C       -3.112732    2.234053   -2.078933
C       -1.163655    3.338254   -2.960123
C       -3.883348    3.409604   -2.267731
H       -3.593054    1.352849   -1.657527
C       -1.877415    4.496363   -3.155716
H       -0.108773    3.300772   -3.220793
C       -5.260711    3.475155   -1.931453
C       -3.254754    4.569284   -2.821246
H       -1.392397    5.376167   -3.573205
C       -5.982389    4.628808   -2.131861
H       -5.738309    2.593107   -1.511167
C       -4.025780    5.744072   -3.014214
C       -5.359428    5.775090   -2.678501
H       -7.036413    4.663863   -1.869827
H       -3.543532    6.623377   -3.435374
H       -5.939580    6.680855   -2.832392
137
TS-3_1b2c.log
Mg        0.698817    1.385523   -0.714850
Mg       -0.787677   -1.548012   -0.485874
N        2.323815    2.318925   -1.642931
N       -0.496607    3.101962   -0.852429
N        0.396846   -3.271642   -0.403232
N       -2.461532   -2.638483   -1.112036
C        3.575704    4.225266   -2.587700
C        2.331691    3.617592   -1.969394
C        1.247036    4.495661   -1.811862
C       -0.064666    4.257512   -1.358050
C       -1.022733    5.423767   -1.487804
C        3.474830    1.562779   -2.027706
C        4.553324    1.392758   -1.139889
C        5.687927    0.703168   -1.576917
C        5.780023    0.160913   -2.859998
C        4.678035    0.303298   -3.706662
C        3.527141    0.991608   -3.315092
C       -1.871861    3.020063   -0.465118
C       -2.306823    3.489681    0.788894
C       -3.656471    3.341552    1.133302
C       -4.585964    2.766416    0.272324
C       -4.134190    2.326920   -0.976871
C       -2.799390    2.441739   -1.360590
C        0.959942   -5.640196   -0.782489
C       -0.023555   -4.487945   -0.750455
C       -1.344533   -4.800646   -1.120452
C       -2.461271   -3.965686   -1.287747
C       -3.737461   -4.663853   -1.715731
C        1.770226   -3.127941   -0.035393
C        2.713077   -2.719540   -0.998925
C        4.042613   -2.544589   -0.610102
C        4.464790   -2.763582    0.703791
C        3.512077   -3.170442    1.638049
C        2.170588   -3.364265    1.294732
C       -3.679052   -1.959304   -1.424738
C       -3.921522   -1.533635   -2.745051
C       -5.144381   -0.928247   -3.047304
C       -6.131616   -0.728960   -2.079694
C       -5.847808   -1.120235   -0.769279
C       -4.636578   -1.722859   -0.420620
H        4.453873    4.052884   -1.958124
H        3.455892    5.299826   -2.733827
H        3.797581    3.766843   -3.556886
H        1.432555    5.509689   -2.145185
H       -1.937296    5.119044   -2.005545
H       -0.565733    6.247454   -2.038436
H       -1.328456    5.794685   -0.505036
H        6.528863    0.597877   -0.893423
H        4.716821   -0.123049   -4.707911
H       -3.983917    3.703272    2.106841
H       -4.838284    1.874585   -1.670948
H        1.768874   -5.433328   -1.490842
H        0.469180   -6.568332   -1.079502
H        1.434220   -5.792124    0.190901
H       -1.522257   -5.847926   -1.333169
H       -4.551721   -4.457711   -1.014128
H       -3.592725   -5.743716   -1.773171
H       -4.076568   -4.306675   -2.693256
H        4.763206   -2.217005   -1.355488
H        3.815719   -3.347566    2.668298
H       -5.334135   -0.616738   -4.073344
H       -6.595878   -0.965128    0.006499
C        4.496436    1.950289    0.256198
H        5.455488    1.827999    0.766744
H        4.236631    3.013898    0.265314
H        3.734946    1.432257    0.851136
C        2.365457    1.131607   -4.261927
H        1.446952    0.719605   -3.826326
H        2.150654    2.179608   -4.499086
H        2.560606    0.605594   -5.200417
C        7.035521   -0.528434   -3.328239
H        6.811929   -1.341852   -4.025576
H        7.700719    0.170804   -3.850377
H        7.600464   -0.948338   -2.490619
C       -1.384821    4.192679    1.747378
H       -0.335629    4.037516    1.497233
H       -1.571758    5.274464    1.744027
H       -1.538557    3.846948    2.773044
C       -2.366548    2.007590   -2.735235
H       -3.208231    1.587743   -3.290886
H       -1.951981    2.842738   -3.311888
H       -1.583525    1.240605   -2.684421
C       -6.033006    2.624002    0.663891
H       -6.227639    3.068275    1.644190
H       -6.693492    3.112461   -0.061764
H       -6.327457    1.569569    0.708104
C       -4.367308   -2.133820    1.001528
H       -3.467505   -1.640516    1.388202
H       -5.204484   -1.867141    1.652207
H       -4.194488   -3.212015    1.092504
C       -2.889416   -1.746882   -3.819724
H       -3.217003   -1.312754   -4.768305
H       -1.931863   -1.287020   -3.547690
H       -2.683718   -2.810083   -3.988188
C       -7.469364   -0.138395   -2.443435
H       -7.394873    0.519948   -3.314337
H       -8.194637   -0.923454   -2.691970
H       -7.892003    0.441605   -1.617392
C        1.186100   -3.845899    2.323671
H        1.598167   -3.763162    3.331429
H        0.256573   -3.272684    2.295438
H        0.911116   -4.895527    2.160766
C        2.303534   -2.510528   -2.431956
H        1.510370   -1.757196   -2.513695
H        3.149783   -2.168413   -3.031538
H        1.909573   -3.430163   -2.880552
C        5.911015   -2.593666    1.089631
H        6.500935   -3.479964    0.823910
H        6.361923   -1.739276    0.575568
H        6.022928   -2.438768    2.166853
C        0.774505    0.111079    1.496023
C       -0.588815    0.238940    1.610998
H       -1.356847    0.900857    1.235133
C        0.212212    0.353228    2.901807
H        1.449634   -0.688198    1.222061
C        0.470749    1.689942    3.552339
C       -0.266359    2.085372    4.679011
C        1.471773    2.548007    3.087933
C       -0.014422    3.301469    5.309438
C        1.735216    3.761963    3.721199
C        0.989696    4.146205    4.834100
H       -1.035106    1.423746    5.069452
H        2.052021    2.249493    2.217885
H       -0.600258    3.588420    6.179085
H        2.526573    4.405667    3.345627
H        1.191152    5.091857    5.330028
C        0.105853   -0.769373    3.903625
C        1.160322   -1.027805    4.790857
C       -1.056427   -1.538576    4.015070
C        1.057528   -2.031900    5.750363
C       -1.167333   -2.540897    4.978854
C       -0.108578   -2.793013    5.849333
H        2.063151   -0.425375    4.730246
H       -1.881512   -1.340499    3.334508
H        1.887684   -2.218667    6.427028
H       -2.083409   -3.121558    5.051598
H       -0.191145   -3.573112    6.601345
130
TS-3.log
Mg        0.238964    1.785114   -0.194536
Mg       -0.413679   -1.387655   -0.858705
N        1.645165    3.210309   -0.818628
N       -1.155907    3.298892    0.236267
N        1.013839   -2.865298   -1.194863
N       -1.861617   -2.445054   -1.931559
C        2.425015    5.429715   -1.564881
C        1.344140    4.484313   -1.079893
C        0.068373    5.053310   -0.910056
C       -1.069813    4.530853   -0.272384
C       -2.252836    5.471654   -0.158526
C        2.996644    2.802635   -1.031093
C        3.899443    2.783881    0.049585
C        5.224907    2.409841   -0.182354
C        5.682016    2.050814   -1.452268
C        4.757872    2.041154   -2.498921
C        3.420054    2.400282   -2.312245
C       -2.292723    2.999821    1.045593
C       -2.312912    3.393411    2.399535
C       -3.411554    3.042761    3.188539
C       -4.489384    2.315552    2.679982
C       -4.446601    1.940938    1.335664
C       -3.371911    2.274739    0.506556
C        1.974631   -4.895035   -2.203162
C        0.824226   -3.940066   -1.959454
C       -0.395041   -4.271975   -2.579030
C       -1.632216   -3.605821   -2.554408
C       -2.761727   -4.289801   -3.298563
C        2.291430   -2.691690   -0.581178
C        3.270434   -1.898647   -1.210738
C        4.490483   -1.694258   -0.563928
C        4.767470   -2.253892    0.686468
C        3.784819   -3.044798    1.282618
C        2.548496   -3.278236    0.672453
C       -3.175319   -1.896937   -2.039857
C       -3.502947   -1.067155   -3.131208
C       -4.803697   -0.570247   -3.236493
C       -5.784943   -0.852361   -2.282023
C       -5.421834   -1.638539   -1.186927
C       -4.135130   -2.167829   -1.046669
H        3.208926    5.528434   -0.806112
H        2.017347    6.421137   -1.768370
H        2.917322    5.059639   -2.468352
H       -0.025169    6.079096   -1.246468
H       -3.169890    4.985756   -0.505154
H       -2.090710    6.376464   -0.746825
H       -2.432144    5.766780    0.879933
H        5.921636    2.408846    0.654303
H        5.085845    1.749363   -3.495502
H       -3.417909    3.341192    4.235623
H       -5.273375    1.374606    0.911052
H        2.826508   -4.371105   -2.648046
H        1.679007   -5.707098   -2.869323
H        2.334817   -5.328419   -1.265353
H       -0.381179   -5.190797   -3.152978
H       -3.601827   -4.494476   -2.627146
H       -2.430105   -5.232463   -3.736570
H       -3.154842   -3.653654   -4.097660
H        5.240239   -1.074605   -1.050883
H        3.977863   -3.496163    2.253811
H       -5.055125    0.059860   -4.088102
H       -6.164000   -1.860780   -0.421895
C        3.446822    3.174305    1.431239
H        4.277929    3.134154    2.140625
H        3.027843    4.186204    1.453612
H        2.660735    2.502910    1.798790
C        2.451448    2.361947   -3.463863
H        1.568960    1.759734   -3.216896
H        2.079396    3.358514   -3.728220
H        2.919588    1.932938   -4.353911
C        7.131108    1.712186   -1.689118
H        7.254555    1.056396   -2.556325
H        7.723869    2.615873   -1.879161
H        7.574595    1.212673   -0.822158
C       -1.172308    4.176388    2.996165
H       -0.203853    3.744005    2.726293
H       -1.154938    5.214002    2.641539
H       -1.247218    4.203179    4.086641
C       -3.385180    1.895254   -0.947682
H       -4.269986    1.306085   -1.194933
H       -3.367425    2.780118   -1.595259
H       -2.506019    1.296697   -1.220258
C       -5.672324    1.971035    3.546941
H       -6.424968    2.769442    3.529528
H       -6.164138    1.054498    3.207355
H       -5.376542    1.827980    4.590818
C       -3.790400   -3.034187    0.135040
H       -2.926518   -2.640076    0.683394
H       -4.632416   -3.100772    0.829451
H       -3.522746   -4.052246   -0.170426
C       -2.465810   -0.717290   -4.164484
H       -2.882641   -0.054644   -4.927791
H       -1.609014   -0.209146   -3.704199
H       -2.064477   -1.604069   -4.667288
C       -7.192910   -0.340302   -2.442915
H       -7.208827    0.665190   -2.875355
H       -7.776821   -0.987368   -3.109445
H       -7.718535   -0.303186   -1.484145
C        1.522028   -4.156349    1.332544
H        1.819780   -4.411317    2.351562
H        0.547209   -3.663004    1.384200
H        1.370633   -5.091177    0.779144
C        3.014013   -1.309772   -2.570972
H        2.124279   -0.669227   -2.564942
H        3.860377   -0.701879   -2.897030
H        2.834936   -2.086251   -3.323914
C        6.082786   -1.993158    1.373508
H        6.925848   -2.111123    0.684194
H        6.129921   -0.970509    1.767273
H        6.237923   -2.676852    2.213174
C        0.513261   -0.148075    1.621307
C       -0.793267   -0.574709    1.607616
H       -1.747516   -0.149009    1.332806
C       -0.109727   -0.512503    2.961313
H        1.452867   -0.490124    1.211164
C        0.242284   -1.782344    3.690188
C        1.502261   -1.941875    4.279726
C       -0.711772   -2.788606    3.879542
C        1.801757   -3.075677    5.034112
C       -0.418221   -3.923543    4.633591
C        0.840987   -4.070629    5.215516
H        2.254043   -1.168173    4.142785
H       -1.693769   -2.674376    3.426004
H        2.786249   -3.181891    5.483157
H       -1.173713   -4.693378    4.769314
H        1.071843   -4.953672    5.805421
C       -0.449787    0.613481    3.926315
H       -1.265023    0.320151    4.598507
H        0.413442    0.870653    4.552728
H       -0.768209    1.505208    3.384393
200
TS-4_1a2c.log
Mg       -3.114766    0.333223    0.282699
Mg        2.475019   -0.528462    0.161163
N       -4.016563    2.211034    0.074273
N       -4.935020   -0.715692    0.330837
N        3.304133   -2.072727   -1.029031
N        3.866202   -0.770295    1.741275
C       -5.980186    3.726429    0.142884
C       -5.328058    2.366037    0.295942
C       -6.231801    1.329685    0.585998
C       -6.095002   -0.066073    0.464845
C       -7.416335   -0.810170    0.402657
C       -3.322320    3.352272   -0.458266
C       -2.646276    4.253456    0.398379
C       -2.015067    5.367718   -0.162633
C       -2.034838    5.599748   -1.531286
C       -2.687935    4.703335   -2.365620
C       -3.343135    3.579419   -1.855146
C       -5.017308   -2.127604    0.083215
C       -4.979282   -3.040316    1.168614
C       -5.126470   -4.403530    0.891604
C       -5.273146   -4.874991   -0.408528
C       -5.263990   -3.975663   -1.464365
C       -5.146690   -2.598730   -1.244230
C        4.207188   -4.389274   -1.048224
C        3.864670   -3.083131   -0.356732
C        4.197065   -3.069329    1.015185
C        4.356076   -2.001223    1.917709
C        5.202125   -2.347669    3.130193
C        3.276264   -2.161049   -2.468581
C        2.270729   -2.879456   -3.159003
C        2.318703   -2.936565   -4.557205
C        3.324930   -2.316158   -5.279578
C        4.308431   -1.612681   -4.597223
C        4.306539   -1.518330   -3.203139
C        4.385818    0.276717    2.573315
C        3.610340    0.788323    3.643979
C        4.137536    1.820959    4.426201
C        5.394859    2.357274    4.178192
C        6.144459    1.858454    3.124779
C        5.667474    0.824271    2.311000
H       -5.302731    4.549588    0.366770
H       -6.862149    3.798171    0.783360
H       -6.314697    3.860624   -0.891900
H       -7.250065    1.662976    0.752439
H       -7.765186   -0.838886   -0.635587
H       -8.176378   -0.285159    0.985757
H       -7.346659   -1.840125    0.750687
H       -1.494304    6.067369    0.484764
H       -2.697360    4.881340   -3.437905
H       -5.113057   -5.116321    1.708969
H       -5.363076   -4.343898   -2.482396
H        5.089208   -4.847210   -0.595766
H        4.380963   -4.264100   -2.116890
H        3.371899   -5.087031   -0.923663
H        4.592308   -4.012033    1.379510
H        6.250984   -2.456593    2.837345
H        4.884566   -3.313825    3.534019
H        5.146117   -1.597539    3.918264
H        1.548502   -3.492335   -5.085772
H        5.099309   -1.128390   -5.160730
H        3.552850    2.213381    5.251157
H        7.127453    2.276939    2.924190
C        1.455862    1.684970    0.260578
C        2.798477    1.740327    0.059071
C        1.788208    2.033031   -2.334957
C        1.934940    2.506591   -0.915367
H        0.027837    0.865230   -1.966156
C        0.740790    1.192028   -2.719028
C        0.618391    0.772179   -4.045562
C        1.529163    1.200133   -5.006980
C        2.574935    2.045613   -4.634338
C        2.705604    2.452471   -3.309759
H        3.520495    3.112958   -3.023696
H        3.293052    2.384454   -5.376739
H        1.430614    0.873960   -6.038421
H       -0.196551    0.111572   -4.327107
C        2.248688    4.551889    0.541631
C        1.881763    4.004183   -0.699449
C        1.501324    4.893301   -1.715652
C        1.520357    6.270892   -1.510510
C        1.898389    6.799035   -0.277338
C        2.254780    5.928930    0.751299
H        2.546250    3.895353    1.353420
H        2.552197    6.321019    1.720490
H        1.918224    7.874261   -0.121098
H        1.239271    6.935221   -2.323840
H        1.196907    4.503214   -2.680573
H        3.663678    1.979468    0.669599
H        0.708509    1.832224    1.022325
C        1.132388   -3.618653   -2.473140
H        1.248651   -3.511161   -1.389800
C        5.449030   -0.786292   -2.514248
H        5.062154   -0.391665   -1.567430
C        6.566467    0.352863    1.176530
H        6.059593   -0.463093    0.652976
C        2.245450    0.214268    3.990740
H        1.754921   -0.077010    3.052585
C       -2.620673    4.080723    1.910680
H       -3.026268    3.086627    2.128562
C       -4.052264    2.644871   -2.825347
H       -4.625738    1.921902   -2.236446
C       -4.772162   -2.579654    2.609184
H       -4.062078   -1.742993    2.579822
C       -5.165070   -1.669586   -2.450168
H       -5.128505   -0.639503   -2.080490
C        0.226792   -0.672530    0.141060
C       -0.666766   -1.480376    1.109692
C       -1.079651   -0.945593    2.453240
H       -0.908830   -2.816571    3.505300
C       -1.218018   -1.779678    3.575022
H       -1.871270   -2.006399    5.607093
C       -1.779145   -1.321608    4.767744
C       -2.240124   -0.012460    4.882445
H       -2.697728    0.338462    5.802731
C       -2.070393    0.849662    3.800350
H       -2.374673    1.888184    3.884238
C       -1.482642    0.398093    2.617462
H       -1.281531    1.110685    1.819614
H        1.447855   -2.935901    2.013279
C        0.672240   -3.567076    1.585860
C       -0.489370   -2.976435    1.064227
C       -1.468100   -3.820088    0.525817
C       -1.292489   -5.205189    0.505443
C       -0.132946   -5.776049    1.027175
C        0.852152   -4.948638    1.567865
H        1.765404   -5.375644    1.973852
H        0.002888   -6.854286    1.013374
H       -2.072912   -5.834483    0.086141
H       -2.381439   -3.390752    0.125707
C       -1.277285   -0.727690   -0.088713
H        0.638817   -1.410435   -0.583310
H       -1.498795   -1.433066   -0.900009
H        3.346343   -2.380578   -6.364288
H        5.783211    3.158192    4.801570
H       -1.536039    6.471431   -1.943219
H       -5.385404   -5.939887   -0.594211
C        5.984652    0.395699   -3.330302
H        6.539925    0.063742   -4.214793
H        5.174652    1.050498   -3.661328
H        6.678139    0.987291   -2.726300
C        6.597040   -1.753222   -2.180829
H        6.278382   -2.547049   -1.500589
H        6.979325   -2.223473   -3.094228
H        7.428101   -1.219125   -1.706233
C       -0.221577   -3.013277   -2.866625
H       -1.032201   -3.504180   -2.319972
H       -0.255326   -1.942587   -2.648756
H       -0.412502   -3.140991   -3.938319
C        1.128535   -5.120687   -2.802182
H        0.894508   -5.294725   -3.858571
H        2.093825   -5.592277   -2.600582
H        0.367957   -5.632293   -2.203995
C        6.814539    1.481032    0.164628
H        5.884980    1.817538   -0.302963
H        7.281704    2.348554    0.643133
H        7.489681    1.141924   -0.627860
C        7.912011   -0.180542    1.694428
H        8.494904   -0.609933    0.872301
H        8.513277    0.620049    2.139465
H        7.781704   -0.953009    2.457052
C        1.334481    1.222317    4.695430
H        1.263949    2.165684    4.144464
H        0.330478    0.806965    4.790869
H        1.686556    1.448022    5.708626
C        2.360649   -1.051550    4.855222
H        2.888156   -1.855354    4.338173
H        2.898960   -0.835286    5.785463
H        1.363245   -1.419522    5.115574
C       -1.196116    4.161421    2.474972
H       -1.190554    3.936907    3.546997
H       -0.520508    3.463094    1.975056
H       -0.770152    5.161900    2.350850
C       -3.511830    5.109270    2.626496
H       -3.177258    6.130540    2.412805
H       -4.559111    5.030300    2.324273
H       -3.467645    4.965013    3.712057
C       -5.044567    3.383501   -3.735275
H       -5.607374    2.667445   -4.344052
H       -5.762608    3.975319   -3.159314
H       -4.533346    4.064844   -4.423851
C       -3.036350    1.861590   -3.667629
H       -2.400627    2.536969   -4.249745
H       -2.375721    1.258642   -3.037838
H       -3.546590    1.192671   -4.369232
C       -6.449439   -1.817753   -3.279736
H       -7.347599   -1.677942   -2.671230
H       -6.469439   -1.078248   -4.087685
H       -6.516315   -2.809043   -3.741219
C       -3.933556   -1.895964   -3.338298
H       -3.004654   -1.726407   -2.786789
H       -3.906618   -2.921514   -3.722305
H       -3.946314   -1.219959   -4.199651
C       -6.055544   -2.061745    3.279464
H       -5.854920   -1.825370    4.330179
H       -6.435643   -1.153935    2.808525
H       -6.845014   -2.821891    3.253073
C       -4.159129   -3.670082    3.495213
H       -3.870771   -3.238685    4.457381
H       -4.876088   -4.472369    3.705334
H       -3.268962   -4.113785    3.040668
164
TS-4_1b2c.log
Mg        3.032326   -0.010866    0.320236
Mg       -2.320950   -0.069381   -0.678855
N        4.095673    1.659920    0.926085
N        4.646943   -1.279713    0.625850
N       -3.736971   -1.608173   -0.693716
N       -3.228169    0.929840   -2.283094
C        5.880073    2.828528    2.160650
C        5.278080    1.580793    1.547121
C        6.032641    0.404467    1.690971
C        5.772966   -0.901110    1.233980
C        6.875249   -1.913575    1.466516
C        3.523329    2.958452    0.764972
C        3.924848    3.777921   -0.308446
C        3.326022    5.032256   -0.455453
C        2.343816    5.493978    0.423373
C        1.969686    4.664033    1.482164
C        2.542599    3.403550    1.670624
C        4.537771   -2.652365    0.245455
C        4.925599   -3.058214   -1.046300
C        4.825068   -4.408290   -1.387326
C        4.344976   -5.366905   -0.491659
C        3.935129   -4.933139    0.770060
C        4.018523   -3.591665    1.156417
C       -5.169316   -3.178481   -1.948359
C       -4.351246   -1.906511   -1.844711
C       -4.358159   -1.095466   -2.996734
C       -3.985897    0.254369   -3.147197
C       -4.578378    0.959242   -4.350493
C       -4.140274   -2.385178    0.444969
C       -3.471895   -3.562979    0.824861
C       -3.974299   -4.308205    1.897994
C       -5.107359   -3.924934    2.610661
C       -5.741212   -2.740071    2.230309
C       -5.277335   -1.963477    1.168960
C       -3.054510    2.334095   -2.485817
C       -1.990413    2.801303   -3.286630
C       -1.781947    4.176865   -3.401616
C       -2.600316    5.109355   -2.759285
C       -3.672142    4.625029   -2.010723
C       -3.925050    3.256183   -1.871731
H        6.105058    3.582760    1.400870
H        6.800334    2.595615    2.698372
H        5.175445    3.293969    2.857084
H        6.976105    0.527781    2.208877
H        6.518703   -2.762847    2.057194
H        7.723601   -1.460844    1.981785
H        7.226138   -2.326629    0.515197
H        3.642827    5.668194   -1.280737
H        1.215792    5.002172    2.189599
H        5.132612   -4.718762   -2.384316
H        3.541809   -5.658045    1.480693
H       -5.519964   -3.335142   -2.969712
H       -6.041105   -3.134551   -1.287267
H       -4.585880   -4.049344   -1.636755
H       -4.895115   -1.512812   -3.840400
H       -5.458480    1.536009   -4.042899
H       -4.902568    0.237551   -5.102665
H       -3.882922    1.665029   -4.808121
H       -3.461722   -5.229619    2.170400
H       -6.629502   -2.412835    2.768602
H       -0.958391    4.527775   -4.021142
H       -4.346278    5.330803   -1.527410
C       -1.164875    1.402464    0.908645
C       -2.501368    1.572924    1.010013
C       -1.874951   -0.066466    2.988158
C       -1.765645    1.260653    2.288799
H        0.103704   -0.707263    2.461213
C       -0.789730   -0.946823    3.030401
C       -0.857680   -2.122206    3.778955
C       -2.008929   -2.425392    4.502563
C       -3.098473   -1.555278    4.462191
C       -3.031457   -0.386572    3.708864
H       -3.877639    0.295435    3.685753
H       -4.003544   -1.788946    5.015431
H       -2.060594   -3.337594    5.090820
H       -0.007131   -2.798690    3.799716
C       -1.606172    3.751381    2.734091
C       -1.514687    2.434662    3.213261
C       -1.196925    2.253198    4.568379
C       -0.984300    3.342952    5.409948
C       -1.085810    4.644595    4.920911
C       -1.399550    4.841754    3.577012
H       -1.846628    3.927728    1.689999
H       -1.489347    5.849862    3.180127
H       -0.926928    5.494136    5.579423
H       -0.741601    3.171370    6.455463
H       -1.120182    1.247671    4.968111
H       -3.241491    2.294374    0.685769
H       -0.263752    1.852213    0.519688
C       -2.249012   -4.063509    0.105919
H       -2.167298   -3.673470   -0.909735
H       -1.336870   -3.769769    0.638437
H       -2.247536   -5.156709    0.053895
C       -5.997031   -0.695303    0.797509
H       -5.340750    0.173462    0.923466
H       -6.324715   -0.693530   -0.247646
H       -6.877149   -0.547467    1.429781
C       -5.616626   -4.744020    3.767472
H       -5.378238   -5.804916    3.643261
H       -5.166375   -4.420129    4.714515
H       -6.701817   -4.652857    3.877631
C       -5.158890    2.803396   -1.134850
H       -5.044291    1.798702   -0.723935
H       -5.414696    3.492358   -0.323543
H       -6.024410    2.771351   -1.809297
C       -1.139622    1.838595   -4.066822
H       -1.696260    1.411021   -4.910167
H       -0.253749    2.331650   -4.471511
H       -0.804354    0.999653   -3.453858
C       -2.328650    6.586949   -2.868308
H       -1.925718    6.848991   -3.851718
H       -3.237624    7.174772   -2.708622
H       -1.594450    6.914071   -2.121278
C        4.984563    3.323315   -1.276763
H        5.951542    3.160616   -0.787911
H        4.710206    2.376300   -1.752280
H        5.132501    4.066498   -2.065247
C        2.144767    2.549834    2.844712
H        1.654709    1.621175    2.525903
H        3.014026    2.254189    3.442548
H        1.443562    3.076971    3.494503
C        1.693380    6.838067    0.224919
H        2.346579    7.522996   -0.324141
H        0.761450    6.747155   -0.346973
H        1.441139    7.306053    1.181558
C        5.441612   -2.056377   -2.044590
H        6.261745   -1.455194   -1.638553
H        5.801604   -2.557949   -2.946968
H        4.655770   -1.355170   -2.350529
C        3.567921   -3.165324    2.528426
H        2.786757   -2.398562    2.471246
H        3.166404   -4.014936    3.087398
H        4.385104   -2.732742    3.116608
C        4.292414   -6.823427   -0.873289
H        5.286655   -7.284096   -0.819425
H        3.634856   -7.389131   -0.206713
H        3.931310   -6.956770   -1.898181
C       -0.262992   -0.731121   -0.321219
C        0.735316   -1.212414   -1.403531
C        1.361135   -0.227792   -2.343584
H        1.890463   -1.662426   -3.862152
C        1.950903   -0.623005   -3.556473
H        3.055871   -0.048208   -5.305824
C        2.612156    0.293704   -4.373938
C        2.709444    1.634780   -4.005693
H        3.222267    2.347458   -4.645653
C        2.130962    2.048635   -2.805852
H        2.178226    3.090168   -2.501823
C        1.474364    1.130663   -1.986761
H        0.978398    1.474172   -1.083613
H       -0.953981   -1.797472   -3.427574
C       -0.467735   -2.690344   -3.040801
C        0.454414   -2.568719   -1.985896
C        1.067924   -3.734479   -1.514897
C        0.759176   -4.979905   -2.064937
C       -0.158579   -5.085364   -3.107208
C       -0.770543   -3.929998   -3.596953
H       -1.490659   -3.994660   -4.408756
H       -0.395523   -6.055584   -3.535942
H        1.248483   -5.869523   -1.677384
H        1.800778   -3.669960   -0.716550
C        1.167504   -1.023399    0.064711
H       -0.846477   -1.618256   -0.001201
H        1.236210   -1.987815    0.586320
