7
CH3NH2     el energy= -95.8504933680
C    -0.050829  0.703915  0.000000
N    -0.050829 -0.760465  0.000000
H    -0.594302  1.063596  0.882835
H     0.945475  1.185382  0.000000
H    -0.594302  1.063596 -0.882835
H     0.451956 -1.106405 -0.813844
H     0.451956 -1.106405  0.813844

3
H2O     el energy= -76.4034711014
O     0.000000  0.117071  0.000000
H     0.767954 -0.468282  0.000000
H    -0.767954 -0.468283  0.000000

27
Methylphosphoramidate substrate    el energy= -749.154579668
C    -3.108266  1.694922 -1.001809
P    -2.053626 -0.333612  0.494731
N    -3.380218  0.473872 -0.246816
O    -1.246099  0.713432  1.288595
O    -2.511442 -1.647256  1.093062
O    -1.129987 -0.656955 -0.917820
C    -0.004543 -1.510841 -0.798935
C     1.164715 -0.851298 -0.058831
O     2.339579 -1.632782 -0.307267
C     1.527611  0.572087 -0.539504
O     0.931401  1.623228  0.178274
C     3.086589  0.636928 -0.319075
O     3.414544  1.559186  0.694972
C     3.443507 -0.818655  0.068792
H     2.541757  1.951584  0.921081
H     3.608367 -0.843963  1.159812
H     4.333684 -1.216483 -0.435506
H     1.299996  0.659057 -1.614498
H     0.073590  1.306493  0.607750
H     3.594749  0.927196 -1.252950
H    -0.282719 -2.451891 -0.302508
H     0.333204 -1.743214 -1.819277
H     0.961907 -0.808741  1.023970
H    -3.935868 -0.194083 -0.772177
H    -2.605012  1.518547 -1.968046
H    -4.043582  2.243281 -1.189095
H    -2.455815  2.329610 -0.394150

23
Nucleotide product      el energy= -729.714099306
H    -2.422173  0.712599  1.961495
P    -2.596862 -0.104104 -0.020246
O    -2.035065 -0.091692  1.588350
O    -3.071207 -1.489227 -0.382446
O    -3.347362  1.208081 -0.188066
O    -1.076727  0.023097 -0.808872
C    -0.281055  1.175788 -0.560776
C     1.157643  0.676179 -0.566808
O     2.071322  1.685579 -0.135041
C     1.377202 -0.483421  0.419646
O     0.962569 -1.742045 -0.071044
C     2.907617 -0.460484  0.572966
O     3.503721 -1.199629 -0.483315
C     3.224752  1.039828  0.423299
H     2.822218 -1.848909 -0.735834
H     4.095891  1.162552 -0.237258
H     3.443604  1.516214  1.390354
H     0.881737 -0.246528  1.373627
H     0.051841 -1.596944 -0.395334
H     3.242464 -0.855662  1.546367
H    -0.456818  1.942105 -1.329391
H    -0.506044  1.615114  0.420201
H     1.425246  0.320367 -1.577032

201
Native enzyme     el energy= -5314.75424233
C     3.268729  6.749416 -4.604350
C     0.892390  6.381580 -0.249823
C    -2.497616  2.767574  4.011095
C    -3.016007  3.072026  5.399268
C    -9.945837  2.566967 -1.410053
C    -8.510388  0.592562 -1.473418
C    -7.564542 -0.110246 -0.469234
C    -8.364973 -4.713795 -1.005184
C    -8.979683  0.089153  4.275416
C    -8.935624  1.176645  3.194750
C     3.974116  2.608894  4.049768
C     6.490652  0.501240  0.842603
C     6.811041 -4.225714  0.869087
C     5.341832 -2.041350 -2.922875
C     5.820419  0.361658 -3.690492
C     7.824355 -1.344393  5.766658
C     6.946713 -2.560551  6.075774
N     3.924326  7.559420 -3.752085
C     3.987330  7.243624 -2.329466
C     2.597430  7.398206 -1.686292
O     1.927720  8.405593 -1.847604
H     4.664763  7.959629 -1.853054
H     4.140200  8.499046 -4.053951
H     4.397400  6.236117 -2.202644
N     2.182873  6.340008 -0.926935
C     0.995637  5.628352  1.062334
O     1.596345  4.554934  1.181385
C    -0.283278  5.903406 -1.154163
C    -0.192785  4.485205 -1.602617
N     0.613835  4.009018 -2.625553
C    -0.804232  3.371068 -1.086694
C     0.451532  2.655702 -2.673470
N    -0.393945  2.232842 -1.748943
H     2.733043  5.493214 -0.895572
H    -1.219831  6.026346 -0.597056
H    -0.314811  6.600264 -2.001060
H     1.180379  4.570074 -3.256969
H    -1.513672  3.344769 -0.270102
H     0.961417  2.034236 -3.398628
N     0.386323  6.221422  2.116859
C     0.070393  5.427503  3.281398
C    -1.086617  4.464550  2.961026
O    -1.809620  4.628455  1.991763
H    -0.226406  6.091801  4.101927
H    -0.224517  7.001671  1.918167
H     0.961539  4.876172  3.595568
N    -1.221125  3.439677  3.854146
H    -0.715934  3.540333  4.729171
C    -9.412659 -0.448999 -2.182579
O   -10.396645 -0.916613 -1.625151
C    -6.329761 -0.791237 -1.123531
O    -6.424041 -1.189092 -2.315923
O    -5.311920 -0.903622 -0.387795
N    -9.029870 -0.795503 -3.449515
C    -9.670312 -1.908035 -4.123300
C    -9.257020 -3.318337 -3.662866
O    -9.932646 -4.298589 -3.947954
H    -9.485327 -1.833943 -5.202022
H    -8.063004 -0.590299 -3.671673
H   -10.749931 -1.840399 -3.966735
N    -8.093096 -3.395116 -2.950228
C    -7.678809 -4.657647 -2.359733
H    -7.553754 -2.555656 -2.700790
H    -8.013832 -5.479231 -3.003253
H    -6.591824 -4.671796 -2.232605
C    -8.857613 -1.328820  3.688950
C    -7.462050 -1.580555  3.199441
N    -7.110937 -2.530207  2.252034
C    -6.279949 -0.950060  3.506811
C    -5.782291 -2.412795  2.015374
N    -5.236745 -1.472730  2.769974
H    -9.153660 -2.067417  4.447972
H    -9.571236 -1.422012  2.860430
H    -7.715428 -3.165710  1.736260
H    -6.115572 -0.147494  4.214925
H    -5.281794 -2.990000  1.252356
C    -2.416986  1.220212  3.805167
C    -2.262116  0.828068  2.363774
N    -3.208650  0.076034  1.681696
C    -1.314841  1.180021  1.441068
C    -2.870245 -0.015080  0.393475
N    -1.712104  0.641244  0.228880
H    -1.585078  0.837216  4.411000
H    -3.329942  0.755659  4.200153
H    -4.019574 -0.468669  2.103887
H    -0.391790  1.728937  1.542947
H    -3.515822 -0.507047 -0.343974
H    -1.251574  0.873862 -0.666119
C     4.943920  1.660099  3.371048
O     6.033050  1.370828  3.845831
N     4.510937  1.136273  2.168286
C     5.269360  0.017100  1.617988
C     4.402163 -0.895710  0.756057
C     3.432837 -1.723281  1.587113
O     3.663845 -1.999755  2.765193
N     2.303884 -2.129057  0.947247
H     3.498168  1.113826  1.999547
H     5.668087 -0.580216  2.451850
H     3.871003 -0.330119 -0.018776
H     5.069402 -1.600160  0.245310
H     1.839384 -2.928255  1.368567
H     2.269649 -2.136427 -0.083013
N     7.284293 -4.804810 -0.260494
C     6.350107 -5.351073 -1.237946
C     5.429692 -4.272137 -1.826512
O     4.204255 -4.464680 -1.894740
H     8.273673 -4.994950 -0.340582
H     5.705777 -6.109258 -0.780883
H     6.924551 -5.819600 -2.044486
N     6.027298 -3.158484 -2.262409
C     4.653125 -2.540404 -4.212476
O     5.244773 -3.280619 -4.996407
C     6.949135  1.346913 -4.031998
O     8.007234  0.954144 -4.503599
N     6.671249  2.655013 -3.792793
H     7.031553 -3.084925 -2.171231
H     7.398394  3.317766 -4.021412
H     5.822661  2.997973 -3.340328
N     3.408361 -2.043401 -4.433865
C     2.693688 -2.341016 -5.675969
C     1.982578 -3.695595 -5.681808
O     2.868741 -4.792472 -5.462479
H     2.850939 -1.783063 -3.622850
H     3.423405 -2.298530 -6.492429
H     1.222228 -3.725138 -4.888194
H     1.466591 -3.819116 -6.645904
H     3.790101 -4.486976 -5.561829
H     1.957844 -1.546039 -5.846637
C     5.494538 -2.185464  6.423797
C     4.495979 -3.347607  6.301125
N     4.294945 -3.688476  4.886390
C     3.693744 -4.784119  4.413974
N     3.063729 -5.642302  5.240599
N     3.767293 -5.063087  3.105351
H     5.439101 -1.797072  7.449211
H     5.154108 -1.365200  5.773483
H     4.871765 -4.237221  6.824677
H     3.536023 -3.063079  6.760473
H     4.365190 -2.931782  4.203875
H     2.801631 -6.560233  4.916180
H     2.831599 -5.384459  6.186269
H     2.995623 -5.479071  2.582649
H     4.368980 -4.474033  2.533373
N    -9.343164  1.542935 -0.762404
H    -9.682953  1.282278  0.152358
C     6.403152 -0.970478 -3.228680
H     6.982620 -0.801615 -2.311588
H     7.091922 -1.343635 -3.995130
O     3.063450  2.816466 -0.281966
H     2.475156  3.470783  0.165093
H     3.810780  2.679595  0.323505
O     4.321979  3.882125 -2.529646
H     3.743481  4.300082 -3.189981
H     3.769140  3.430625 -1.860083
O     0.614899 -4.871308 -1.524391
H    -0.317948 -5.109921 -1.601157
H     1.133562 -5.405843 -2.204854
O     1.787379  0.942948  1.276761
H     1.977670  1.403809  0.436569
H     1.539479  0.024999  1.081723
O     2.268693 -6.094317 -3.127594
H     3.088785 -5.876549 -2.656880
H     2.413431 -5.760429 -4.042620
O     2.101956 -2.604126 -1.852171
H     2.856766 -3.221688 -1.933353
H     1.324009 -3.207775 -1.816451
O     2.254758 -5.168684  0.717411
H     3.046509 -4.986985  0.188827
H     1.525049 -5.205898  0.060083
O    -9.748847  2.887337 -2.570486
O    -7.801159 -4.515944  0.056579
O    -9.474479  1.047046  2.123076
O     7.095127 -0.202919  0.065668
O     5.615366 -4.058478  1.084067
O     2.792211  5.654159 -4.290197
O    -2.359925  3.632467  6.245190
H   -10.635747  3.130097 -0.744072
H    -7.931570  1.151263 -2.214330
H    -7.204455  0.622720  0.260889
H    -8.133040 -0.864725  0.092507
H    -9.466744 -4.837268 -1.051651
H    -8.220108  0.284598  5.042007
H    -8.426924  2.130090  3.463734
H    -9.954490  0.198879  4.776363
H     4.539688  3.404617  4.543600
H     3.247350  3.042870  3.353045
H     3.424399  2.060893  4.826515
H     6.810067  1.543994  1.051553
H     7.600415 -3.909930  1.573673
H     4.591246 -1.635847 -2.233219
H     5.215035  0.225916 -4.597723
H     5.151358  0.790095 -2.930627
H     3.198267  7.141062 -5.633656
H     0.707104  7.442836 -0.045886
H    -3.193529  3.183411  3.271201
H    -4.046869  2.715641  5.614802
H     7.409846 -0.744659  4.946342
H     6.941454 -3.228465  5.200424
H     7.379035 -3.146556  6.899407
H     7.908602 -0.681887  6.638258
H     8.840194 -1.652481  5.490234

228
Structure 1     el energy= -6064.07759912
C     2.960357  7.222002 -4.313870
C     0.883842  6.676326  0.173257
C    -2.188731  2.881914  4.516900
C    -2.615780  3.131662  5.946384
C    -9.981737  2.810056 -0.397880
C    -8.542725  0.850498 -0.631497
C    -7.526273  0.122317  0.283176
C    -8.330800 -4.466779 -0.365711
C    -8.619914  0.138244  5.115616
C    -8.659110  1.263577  4.074800
C     4.271357  2.779858  4.117395
C     6.580875  0.811375  0.674456
C     6.933146 -3.910553  0.507655
C     5.198469 -1.604953 -3.096536
C     5.609262  0.829040 -3.805378
C     8.253683 -1.198014  5.427826
C     7.406852 -2.432282  5.750987
N     3.598713  8.085677 -3.500836
C     3.765227  7.794308 -2.080975
C     2.412274  7.875921 -1.349458
O     1.710239  8.874910 -1.405291
H     4.427321  8.555465 -1.655912
H     3.739116  9.031229 -3.826113
H     4.243848  6.813611 -1.979154
N     2.078530  6.754365 -0.654004
C     1.262190  5.940288  1.453401
O     2.118510  5.059610  1.491974
C    -0.323549  6.039178 -0.575702
C    -0.066907  4.658287 -1.074191
N     0.731575  4.344816 -2.163148
C    -0.454292  3.444616 -0.560793
C     0.782770  2.983570 -2.244119
N     0.081487  2.405068 -1.286917
H     2.697982  5.955857 -0.654517
H    -1.185564  6.009447  0.102076
H    -0.574457  6.728377 -1.393010
H     1.173276  5.001013 -2.800970
H    -1.095256  3.278425  0.295582
H     1.338616  2.470262 -3.018901
N     0.583421  6.363330  2.558558
C     0.436900  5.472055  3.685524
C    -0.833783  4.632933  3.495254
O    -1.692539  4.947375  2.684383
H     0.357488  6.045904  4.618769
H    -0.232548  6.933921  2.375205
H     1.327487  4.840460  3.745683
N    -0.912965  3.531434  4.296475
H    -0.281032  3.497860  5.088435
C    -9.537213 -0.196235 -1.200781
O   -10.337404 -0.756532 -0.461735
C    -6.375114 -0.491354 -0.529542
O    -6.700554 -1.050264 -1.629142
O    -5.202514 -0.390801 -0.105282
N    -9.459768 -0.463076 -2.536897
C   -10.214848 -1.561366 -3.111787
C    -9.715047 -2.988655 -2.799943
O   -10.416416 -3.961117 -3.048534
H   -10.243696 -1.443769 -4.201238
H    -8.657136 -0.107416 -3.036114
H   -11.244563 -1.515096 -2.746449
N    -8.461679 -3.072039 -2.271969
C    -7.909192 -4.339211 -1.819957
H    -7.929034 -2.229879 -2.020029
H    -8.335360 -5.149139 -2.422641
H    -6.817671 -4.317067 -1.898332
C    -8.505396 -1.248525  4.450876
C    -7.162734 -1.425536  3.800804
N    -6.879697 -2.343147  2.800794
C    -5.980397 -0.745733  3.984433
C    -5.587254 -2.166605  2.423825
N    -5.006671 -1.210592  3.127062
H    -8.691009 -2.030577  5.201645
H    -9.300635 -1.334499  3.699302
H    -7.505323 -3.000845  2.342145
H    -5.772566  0.054782  4.683887
H    -5.141249 -2.725235  1.612575
C    -2.126825  1.339591  4.260966
C    -1.857469  0.926037  2.838004
N    -2.749184  0.133986  2.120925
C    -0.789876  1.150512  2.003231
C    -2.250500 -0.111044  0.906611
N    -1.067591  0.499984  0.818692
H    -1.354946  0.921611  4.922624
H    -3.076479  0.890761  4.580668
H    -3.630566 -0.310171  2.487258
H     0.156313  1.657706  2.131788
H    -2.710437 -0.704368  0.123685
H    -0.495544  0.506407 -0.031938
C     5.294869  1.853717  3.482380
O     6.428970  1.726968  3.932446
N     4.847135  1.169451  2.390994
C     5.706928  0.199710  1.754361
C     4.873389 -0.931449  1.136745
C     4.228457 -1.757446  2.242238
O     4.876577 -2.026196  3.269735
N     2.975870 -2.157022  2.008780
H     3.870749  1.234222  2.072268
H     6.372265 -0.233563  2.511465
H     4.119464 -0.549064  0.443446
H     5.511939 -1.614444  0.567806
H     2.515115 -2.757334  2.677832
H     2.471555 -1.849977  1.159816
N     7.171090 -4.485670 -0.702952
C     6.026526 -4.949161 -1.498582
C     5.205274 -3.691537 -1.798481
O     4.225672 -3.387966 -1.130217
H     7.958670 -4.115283 -1.219104
H     5.425788 -5.644791 -0.910565
H     6.395876 -5.454836 -2.396239
N     5.824923 -2.848430 -2.675497
C     4.562948 -1.872394 -4.478845
O     5.252912 -2.403043 -5.362870
C     6.732784  1.817161 -4.161266
O     7.783359  1.425697 -4.657429
N     6.468847  3.131060 -3.936142
H     6.409697 -3.264745 -3.392041
H     7.226849  3.767975 -4.137968
H     5.691334  3.491203 -3.378333
N     3.295150 -1.450070 -4.662612
C     2.660614 -1.554944 -5.975474
C     2.103661 -2.945663 -6.298182
O     3.075133 -3.981465 -6.144955
H     2.681353 -1.409871 -3.836194
H     3.408205 -1.272793 -6.726665
H     1.271170 -3.185542 -5.623561
H     1.712736 -2.940474 -7.328241
H     3.963955 -3.573689 -6.172244
H     1.845654 -0.822309 -6.020800
C    -0.653992 -3.981694 -1.062821
C     6.163915 -2.138193  6.602413
C     5.217410 -3.346205  6.728876
N     4.715934 -3.709559  5.399344
C     4.588588 -4.940853  4.897564
N     4.371997 -5.999363  5.728627
N     4.701523 -5.149652  3.590741
H     6.453349 -1.819450  7.613644
H     5.607053 -1.299822  6.159423
H     5.743877 -4.210602  7.155425
H     4.379808 -3.101390  7.399313
H     4.714454 -2.971263  4.677317
H     4.219660 -6.899407  5.295506
H     3.865843 -5.832190  6.585482
H     4.253312 -5.957632  3.110739
H     5.085753 -4.418787  2.995378
P     1.006616 -1.821336 -1.254800
N     0.346968 -3.136882 -0.397911
O     1.854362 -1.014765 -0.247070
O     1.646963 -2.200744 -2.607975
O    -0.376295 -0.950612 -1.594406
C    -0.638281 -0.531461 -2.945574
C    -2.124066 -0.260489 -3.143699
O    -2.251165  0.160825 -4.507444
C    -3.041458 -1.494472 -2.992352
O    -3.454274 -1.799512 -1.681844
C    -4.155069 -1.180455 -4.024892
O    -5.062823 -0.215956 -3.555527
C    -3.331276 -0.543861 -5.139888
H    -5.646612 -0.614666 -2.867028
H    -3.933441  0.171820 -5.710642
H    -2.925349 -1.303740 -5.828234
H    -2.489265 -2.380166 -3.343582
H    -4.161666 -1.194599 -1.348676
H    -4.664557 -2.100563 -4.359832
H    -0.070289  0.381199 -3.159390
H    -0.319508 -1.312934 -3.642710
H    -2.471217  0.541067 -2.473746
N    -9.270625  1.813757  0.174941
H    -9.453876  1.581631  1.142334
C     6.216761 -0.465179 -3.242763
H     6.674349 -0.267447 -2.263849
H     7.020540 -0.775742 -3.919887
O     2.247578  1.298194  1.163951
H     2.020757  0.490313  0.646719
H     2.522228  1.970200  0.511992
O     4.438913  4.521660 -2.395802
H     3.696377  4.800221 -2.953910
H     4.097594  4.030114 -1.615490
O     3.273775 -6.965170  2.181038
H     2.943435 -6.289969  1.518606
H     3.657153 -7.680045  1.658136
O     3.786702  3.304621 -0.042757
H     3.441992  3.932459  0.616821
H     4.640454  2.936171  0.260465
O     2.808241 -4.594722 -3.459648
H     2.409925 -3.765139 -3.111544
H     2.879222 -4.516879 -4.434200
O     2.015688 -6.527339 -1.888853
H     1.078469 -6.684753 -2.056447
H     2.324154 -5.879342 -2.586871
O     2.573466 -5.176304  0.337955
H     3.270573 -4.558534  0.039177
H     2.311660 -5.696123 -0.473576
O    -9.990827  3.081847 -1.587129
O    -7.601693 -4.266550  0.588301
O    -9.291135  1.172145  3.049831
O     6.378122  1.882808  0.143753
O     5.924672 -4.089654  1.169774
O     2.558233  6.107557 -3.977712
O    -1.901909  3.638747  6.778795
H   -10.553196  3.397794  0.353883
H    -8.037645  1.394670 -1.434718
H    -7.105188  0.825581  1.008391
H    -8.055624 -0.660498  0.840119
H    -9.417020 -4.649085 -0.220709
H    -7.811355  0.315886  5.835007
H    -8.113210  2.201143  4.324021
H    -9.562071  0.200553  5.681503
H     3.476352  3.073638  3.421813
H     3.812370  2.274134  4.977451
H     4.784978  3.670589  4.491936
H     7.442751  0.184919  0.351430
H     7.792218 -3.315902  0.878168
H     4.423346 -1.367715 -2.362353
H     5.061841  0.623838 -4.733628
H     4.892630  1.277913 -3.104304
H     2.829646  7.599572 -5.344280
H     0.611654  7.711531  0.412465
H    -2.915122  3.334659  3.830818
H    -3.639946  2.781115  6.206756
H     7.669294 -0.433015  4.900632
H     7.085627 -2.884796  4.803747
H     8.022724 -3.188922  6.262156
H     8.654804 -0.733178  6.339404
H     9.109112 -1.469166  4.795856
H     1.088184 -3.705404  0.018703
H    -0.947541 -4.780682 -0.371190
H    -1.545467 -3.386750 -1.281865
H    -0.289870 -4.446815 -1.994715

228
Structure 2     el energy= -6064.05394174
C     3.143895  6.838118 -4.654441
C     1.032020  6.597742 -0.157069
C    -2.129265  3.122423  4.385462
C    -2.560371  3.464888  5.794427
C    -9.893030  2.881871 -0.569823
C    -8.485629  0.888536 -0.675209
C    -7.486869  0.200341  0.288597
C    -8.364102 -4.405791 -0.088668
C    -8.608616  0.525209  5.103660
C    -8.623036  1.586259  3.996821
C     4.330570  2.891175  4.037567
C     6.627236  0.681456  0.735303
C     6.901566 -4.047091  0.855112
C     5.226961 -1.934639 -2.892553
C     5.682643  0.444909 -3.744404
C     8.238152 -1.064963  5.612515
C     7.368734 -2.263500  6.003053
N     3.701560  7.799812 -3.893432
C     3.915026  7.619356 -2.460218
C     2.584258  7.775794 -1.697608
O     1.932698  8.808153 -1.754842
H     4.597717  8.404046 -2.119349
H     3.737530  8.736604 -4.269758
H     4.393326  6.645694 -2.305916
N     2.207957  6.666042 -1.007477
C     1.466543  6.011040  1.188472
O     2.427760  5.251656  1.305458
C    -0.121392  5.757154 -0.802351
C     0.315327  4.448586 -1.381653
N     0.999590  4.359141 -2.583166
C     0.205710  3.143434 -0.948207
C     1.272393  3.044349 -2.800690
N     0.806628  2.277827 -1.835485
H     2.824925  5.866310 -0.980955
H    -0.899985  5.581577 -0.049201
H    -0.571865  6.387933 -1.580887
H     1.330686  5.114642 -3.170682
H    -0.267078  2.774886 -0.046242
H     1.807227  2.706453 -3.680349
N     0.690528  6.399891  2.234156
C     0.595485  5.591694  3.432690
C    -0.788052  4.929133  3.432602
O    -1.734632  5.457156  2.862140
H     0.693404  6.214438  4.333229
H    -0.182738  6.864414  2.007441
H     1.410261  4.862833  3.424671
N    -0.858549  3.737398  4.078501
H    -0.073150  3.467258  4.654875
C    -9.483737 -0.175638 -1.203881
O   -10.303569 -0.686852 -0.450902
C    -6.332211 -0.450058 -0.498323
O    -6.674308 -1.122761 -1.529243
O    -5.148969 -0.261510 -0.142043
N    -9.389053 -0.514682 -2.522932
C   -10.155792 -1.628470 -3.049627
C    -9.696304 -3.047157 -2.648397
O   -10.412661 -4.016444 -2.867193
H   -10.160327 -1.573129 -4.144403
H    -8.575464 -0.196927 -3.030504
H   -11.191667 -1.540190 -2.709953
N    -8.460877 -3.129015 -2.080242
C    -7.949152 -4.381698 -1.550077
H    -7.913210 -2.285729 -1.860649
H    -8.409270 -5.211862 -2.098463
H    -6.857938 -4.406102 -1.634724
C    -8.568431 -0.902852  4.529118
C    -7.232630 -1.149401  3.895854
N    -6.944788 -2.122610  2.953767
C    -6.054782 -0.451824  4.037476
C    -5.650099 -1.952821  2.567319
N    -5.078909 -0.952204  3.209862
H    -8.782452 -1.629355  5.326887
H    -9.369745 -0.999119  3.785145
H    -7.564988 -2.811949  2.538175
H    -5.851083  0.390606  4.687012
H    -5.199355 -2.558666  1.793252
C    -2.028669  1.553209  4.353671
C    -1.753628  0.859308  3.051498
N    -2.761869  0.406890  2.217630
C    -0.583825  0.408183  2.473338
C    -2.184264 -0.295680  1.218003
N    -0.863488 -0.322965  1.335178
H    -1.241488  1.274129  5.069083
H    -2.962031  1.151066  4.774101
H    -3.744204  0.244436  2.471234
H     0.438982  0.591198  2.779783
H    -2.767932 -0.751717  0.428609
H    -0.304027 -1.823063  0.395237
C     5.287874  1.854815  3.488541
O     6.349913  1.581247  4.040270
N     4.861790  1.250132  2.346646
C     5.636453  0.180942  1.768588
C     4.695485 -0.839316  1.117890
C     3.833815 -1.478648  2.199413
O     4.315040 -1.791114  3.298186
N     2.550028 -1.672366  1.867458
H     3.923265  1.410030  1.959187
H     6.203667 -0.319494  2.563025
H     4.072154 -0.365259  0.355927
H     5.265644 -1.640991  0.645642
H     1.923540 -2.088753  2.541147
H     2.197395 -1.355236  0.959041
N     6.814055 -4.891095 -0.201463
C     5.510844 -5.117508 -0.816390
C     4.928644 -3.784866 -1.310690
O     3.851678 -3.360410 -0.908700
H     7.661030 -5.160266 -0.681085
H     4.818215 -5.541548 -0.083806
H     5.620627 -5.823155 -1.646237
N     5.739876 -3.085048 -2.153028
C     4.708862 -2.460993 -4.246204
O     5.453978 -3.153453 -4.953248
C     6.811894  1.336048 -4.289468
O     7.789198  0.844363 -4.844335
N     6.632609  2.673376 -4.151423
H     6.478795 -3.591487 -2.625429
H     7.387233  3.253822 -4.489721
H     5.909510  3.124061 -3.582244
N     3.458046 -2.098167 -4.612002
C     2.944987 -2.436336 -5.939452
C     2.391184 -3.860083 -6.057321
O     3.313681 -4.848699 -5.590978
H     2.774116 -1.874715 -3.885612
H     3.768411 -2.298421 -6.649681
H     1.480570 -3.966253 -5.454191
H     2.126403 -4.053068 -7.108641
H     4.212676 -4.463295 -5.617682
H     2.156717 -1.718396 -6.195102
C    -1.127107 -3.419411 -0.748755
C     6.051068 -1.870995  6.687745
C     5.051921 -3.035999  6.805526
N     4.591767 -3.433882  5.470853
C     4.489946 -4.671781  4.985703
N     4.353401 -5.732073  5.827576
N     4.567793 -4.880910  3.673124
H     6.243831 -1.480295  7.696695
H     5.575216 -1.053488  6.126486
H     5.523673 -3.903850  7.284264
H     4.191965 -2.738267  7.423309
H     4.475600 -2.695881  4.764638
H     4.277698 -6.652225  5.419603
H     3.887760 -5.592511  6.711246
H     4.121799 -5.676374  3.191309
H     4.878397 -4.117398  3.076113
P     0.855163 -1.538646 -1.587127
N     0.005380 -2.558440 -0.295662
O     1.871396 -0.777380 -0.750759
O     1.289125 -2.462229 -2.726353
O    -0.484100 -0.706985 -1.966506
C    -0.813511 -0.314222 -3.314632
C    -2.322280 -0.111370 -3.425773
O    -2.547814  0.293014 -4.779118
C    -3.180590 -1.379388 -3.213714
O    -3.506208 -1.703938 -1.885167
C    -4.372941 -1.118874 -4.171760
O    -5.310384 -0.226151 -3.627106
C    -3.666566 -0.421643 -5.331238
H    -5.772079 -0.655364 -2.865708
H    -4.337896  0.293436 -5.819831
H    -3.303469 -1.144286 -6.080128
H    -2.618803 -2.245988 -3.598666
H    -4.126361 -1.063875 -1.456449
H    -4.842462 -2.067323 -4.486447
H    -0.289792  0.620702 -3.534042
H    -0.495070 -1.094414 -4.016818
H    -2.653816  0.676926 -2.732833
N    -9.212971  1.902799  0.066367
H    -9.401266  1.735937  1.046425
C     6.277875 -0.839010 -3.130774
H     6.756461 -0.600506 -2.171345
H     7.059141 -1.206843 -3.805704
O     2.403056  1.534003  0.886563
H     1.981495  0.873813  0.304134
H     2.750468  2.223951  0.292524
O     4.780506  4.281203 -2.653515
H     4.002221  4.529065 -3.176383
H     4.480586  3.955202 -1.776800
O     3.053875 -6.484410  2.050936
H     2.533837 -5.721623  1.704493
H     3.113016 -7.094052  1.302820
O     4.147295  3.484502 -0.113331
H     3.792265  4.135811  0.517647
H     4.947449  3.058495  0.248628
O     2.534446 -5.048542 -2.974712
H     2.152156 -4.160894 -2.824427
H     2.831539 -5.104195 -3.909615
O     2.035165 -6.658573 -0.997278
H     1.287548 -7.224799 -1.226272
H     2.280021 -6.155484 -1.830483
O     1.858363 -4.514119  0.580980
H     2.659089 -4.067702  0.221829
H     1.718488 -5.281145 -0.035289
O    -9.883849  3.085873 -1.772765
O    -7.616091 -4.217559  0.852552
O    -9.275108  1.458790  2.987721
O     6.585137  1.771664  0.207244
O     5.938308 -3.601374  1.456479
O     2.854925  5.705641 -4.273475
O    -1.833980  3.966432  6.618393
H   -10.458552  3.523696  0.141026
H    -7.964517  1.383701 -1.500054
H    -7.068820  0.936954  0.981417
H    -8.025024 -0.554376  0.874263
H    -9.460432 -4.498899  0.067233
H    -7.782133  0.711582  5.798832
H    -8.039677  2.515799  4.182331
H    -9.536532  0.668556  5.679644
H     3.648509  3.286052  3.275534
H     3.732134  2.440951  4.841242
H     4.905935  3.711916  4.477100
H     7.417293 -0.048439  0.445829
H     7.945841 -3.827042  1.151860
H     4.395973 -1.538432 -2.300545
H     5.034553  0.194614 -4.595135
H     5.061867  0.985037 -3.017739
H     2.971247  7.157678 -5.698951
H     0.680579  7.626306 -0.020502
H    -2.865676  3.480930  3.658868
H    -3.603830  3.167675  6.051999
H     7.696303 -0.369911  4.959118
H     7.134561 -2.835716  5.093305
H     7.930503 -2.946792  6.658673
H     8.557793 -0.496906  6.497207
H     9.145664 -1.395173  5.090763
H     0.716845 -3.177954  0.145129
H    -1.442269 -4.048559  0.090312
H    -1.960062 -2.796528 -1.088382
H    -0.767682 -4.052067 -1.565701

228
Structure 3     el energy= -6064.04264624
C     3.216992  6.767532 -4.406480
C     1.081358  6.440545  0.074223
C    -2.137455  2.889677  4.516894
C    -2.571651  3.202436  5.931741
C    -9.879611  2.850774 -0.478342
C    -8.492662  0.845428 -0.624630
C    -7.505381  0.124028  0.326111
C    -8.428688 -4.462206 -0.166659
C    -8.646433  0.343753  5.142350
C    -8.645022  1.431790  4.062298
C     4.321263  2.599191  4.192551
C     6.610405  0.445908  0.848132
C     6.835210 -4.286681  0.854528
C     5.200515 -2.066712 -2.848788
C     5.684952  0.327861 -3.640080
C     8.179818 -1.434663  5.688520
C     7.296624 -2.633339  6.046534
N     3.617607  7.844083 -3.708466
C     3.802616  7.778812 -2.263091
C     2.428260  7.735983 -1.564530
O     1.577372  8.586093 -1.775129
H     4.331248  8.682643 -1.944903
H     3.531240  8.751260 -4.144638
H     4.427749  6.907501 -2.038169
N     2.253973  6.657967 -0.756770
C     1.597831  5.895070  1.408268
O     2.658921  5.280153  1.493236
C     0.050328  5.456085 -0.586702
C     0.610919  4.202650 -1.199611
N     1.392621  4.215923 -2.346860
C     0.444341  2.869178 -0.903304
C     1.678800  2.948788 -2.699708
N     1.116833  2.110926 -1.845287
H     3.030823  6.039038 -0.561229
H    -0.703405  5.178215  0.159735
H    -0.470857  6.033184 -1.362663
H     1.771627  5.019838 -2.837680
H    -0.108031  2.396235 -0.102842
H     2.267114  2.658671 -3.557804
N     0.774539  6.140625  2.457873
C     0.704162  5.213517  3.567912
C    -0.661631  4.516106  3.471860
O    -1.520436  4.921853  2.695517
H     0.789328  5.733615  4.532532
H    -0.147058  6.491006  2.212307
H     1.527338  4.497122  3.486369
N    -0.825425  3.453191  4.292913
H    -0.162135  3.332748  5.048299
C    -9.352751 -0.187923 -1.398397
O   -10.395173 -0.622088 -0.925725
C    -6.297469 -0.520105 -0.365468
O    -6.471589 -1.649476 -0.913772
O    -5.205913  0.105489 -0.352955
N    -8.871231 -0.581796 -2.616614
C    -9.563806 -1.597235 -3.390004
C    -9.317131 -3.066676 -2.993768
O   -10.028478 -3.962195 -3.432283
H    -9.284727 -1.488351 -4.444477
H    -7.930492 -0.330496 -2.904243
H   -10.641778 -1.433293 -3.306989
N    -8.250708 -3.267067 -2.172891
C    -7.941360 -4.560449 -1.597690
H    -7.728984 -2.479597 -1.772390
H    -8.497830 -5.325568 -2.152150
H    -6.864310 -4.757961 -1.624753
C    -8.590618 -1.067422  4.517793
C    -7.276474 -1.301207  3.828023
N    -7.038215 -2.279877  2.876645
C    -6.085369 -0.615118  3.915515
C    -5.760748 -2.128034  2.433012
N    -5.149842 -1.131137  3.046393
H    -8.774702 -1.820612  5.298255
H    -9.414008 -1.151498  3.796396
H    -7.679889 -2.961607  2.480815
H    -5.847455  0.227446  4.553734
H    -5.356250 -2.741212  1.638744
C    -2.150231  1.322119  4.420466
C    -1.727430  0.729238  3.112596
N    -2.590464  0.045781  2.276270
C    -0.494408  0.651677  2.496379
C    -1.860229 -0.403943  1.224374
N    -0.583947 -0.059377  1.320986
H    -1.498470  0.947252  5.224162
H    -3.162709  0.976572  4.669870
H    -3.562937 -0.237853  2.479522
H     0.447178  1.084211  2.813337
H    -2.303851 -0.952083  0.401089
H     0.665053 -2.114398 -0.718646
C     5.204675  1.477383  3.680176
O     6.161161  1.042261  4.316095
N     4.842436  1.029157  2.449400
C     5.541275 -0.055317  1.809648
C     4.531750 -0.950864  1.063123
C     3.553242 -1.550546  2.075328
O     3.970111 -2.088715  3.114370
N     2.255985 -1.461953  1.760281
H     3.951829  1.350928  2.038319
H     6.040626 -0.660331  2.577345
H     3.992698 -0.385814  0.296630
H     5.053936 -1.784467  0.584640
H     1.568235 -1.805215  2.416251
H     1.926675 -0.932968  0.943931
N     6.777161 -5.059062 -0.266986
C     5.485791 -5.329572 -0.885363
C     4.872126 -4.099624 -1.556978
O     3.637748 -3.987793 -1.647424
H     7.580305 -5.620926 -0.511766
H     4.768717 -5.708361 -0.146748
H     5.619461 -6.099060 -1.654850
N     5.712541 -3.185014 -2.066833
C     4.586960 -2.597194 -4.163170
O     5.144360 -3.521394 -4.771211
C     6.814765  1.204360 -4.206417
O     7.728636  0.702835 -4.853470
N     6.716071  2.538694 -3.983335
H     6.703097 -3.383076 -2.077323
H     7.474778  3.098501 -4.346868
H     6.063489  3.006810 -3.348976
N     3.471406 -1.978733 -4.595081
C     2.948594 -2.211770 -5.944865
C     2.167176 -3.515963 -6.119382
O     2.957726 -4.687988 -5.920682
H     2.997325 -1.262163 -4.024484
H     3.787939 -2.193480 -6.653410
H     1.323505 -3.543135 -5.414812
H     1.752618 -3.535676 -7.138622
H     3.873281 -4.409099 -5.699977
H     2.289135 -1.369297 -6.181055
C     0.050483 -2.753418 -2.580263
C     5.969618 -2.211876  6.699594
C     4.911870 -3.327515  6.738930
N     4.425415 -3.619215  5.386727
C     4.283319 -4.823685  4.824432
N     4.211535 -5.939271  5.607359
N     4.266791 -4.944106  3.504215
H     6.145106 -1.870388  7.729412
H     5.555148 -1.347593  6.159602
H     5.341739 -4.245858  7.158165
H     4.068509 -3.029190  7.378851
H     4.306938 -2.838255  4.736083
H     4.066302 -6.821749  5.139260
H     3.791825 -5.854511  6.520760
H     3.882951 -5.757793  2.993880
H     4.463952 -4.109801  2.954728
P     1.217794  0.063119 -1.916992
N     0.979044 -2.027739 -1.685155
O     1.936367  0.046720 -0.558543
O     1.917320 -0.005842 -3.276866
O    -0.433287  0.075423 -1.951549
C    -1.138348  0.683980 -3.050590
C    -2.628229  0.619164 -2.747182
O    -3.268836  1.563721 -3.603967
C    -3.317053 -0.752388 -2.996755
O    -3.559736 -1.480160 -1.820465
C    -4.601420 -0.353434 -3.819988
O    -5.790381 -1.017993 -3.469641
C    -4.643886  1.176012 -3.641705
H    -5.723862 -1.402444 -2.565415
H    -5.147246  1.425269 -2.694100
H    -5.120937  1.713730 -4.467718
H    -2.676628 -1.393839 -3.616082
H    -4.128815 -0.928589 -1.215012
H    -4.407653 -0.569018 -4.880892
H    -0.848591  1.734483 -3.157276
H    -0.897316  0.163330 -3.986631
H    -2.788088  0.895927 -1.692440
N    -9.338261  1.757462  0.114321
H    -9.644499  1.498031  1.041719
C     6.275302 -1.005992 -3.137440
H     6.839801 -0.820689 -2.211861
H     6.987300 -1.372033 -3.886301
O     2.482635  1.989578  1.285387
H     2.129790  1.323267  0.652447
H     2.953713  2.641462  0.735656
O     5.169401  4.367693 -2.369248
H     4.377762  4.636516 -2.858851
H     4.900136  4.086839 -1.468800
O     3.250573 -6.707265  1.695157
H     2.602637 -6.153279  1.157899
H     3.034508 -7.632993  1.534712
O     4.554595  3.571812  0.195608
H     4.341590  4.221075  0.883622
H     5.277691  2.987011  0.499271
O     2.178301 -5.688860 -3.501643
H     2.714454 -5.082191 -2.970125
H     2.386767 -5.499358 -4.443950
O     0.382545 -6.499612 -1.744288
H    -0.523841 -6.276222 -1.986853
H     0.957488 -6.317398 -2.531171
O     1.738874 -5.202068  0.176990
H     2.375924 -4.728784 -0.385247
H     1.140263 -5.691700 -0.444505
O    -9.666361  3.219974 -1.620910
O    -7.725536 -4.421150  0.825209
O    -9.348967  1.370860  3.082103
O     6.687485  1.578801  0.422665
O     5.877208 -3.704095  1.327470
O     3.089059  5.633029 -3.946953
O    -1.820083  3.608605  6.787871
H   -10.541473  3.410141  0.218057
H    -7.931258  1.455143 -1.342683
H    -7.130672  0.865830  1.039124
H    -8.056862 -0.643781  0.882001
H    -9.528734 -4.315060 -0.086588
H    -7.822753  0.507577  5.847613
H    -7.992242  2.316490  4.236080
H    -9.581828  0.457111  5.710299
H     4.921576  3.513647  4.281221
H     3.461548  2.792250  3.543329
H     3.974515  2.349116  5.202300
H     7.343613 -0.322675  0.513813
H     7.851604 -4.230052  1.291146
H     4.403489 -1.603419 -2.254269
H     4.978207  0.147438 -4.458923
H     5.127017  0.839785 -2.846374
H     3.025069  6.980753 -5.473187
H     0.582681  7.405407  0.214935
H    -2.823884  3.320176  3.781787
H    -3.634745  2.968751  6.167380
H     7.655299 -0.738523  5.023726
H     7.076004 -3.197774  5.127976
H     7.831756 -3.326475  6.713244
H     8.469027 -0.871285  6.586575
H     9.105327 -1.761213  5.196045
H     1.912574 -2.439509 -1.727985
H     0.176729 -3.837709 -2.481778
H    -0.973371 -2.470717 -2.325755
H     0.262450 -2.457614 -3.612036

228
Structure 2'     el energy= -6064.05282866
C     3.483361  6.036375 -5.530980
C     1.269481  6.538044 -1.104662
C    -2.072738  3.872152  3.838013
C    -2.525085  4.436994  5.166467
C    -9.731740  3.027567 -1.214927
C    -8.369278  1.015713 -0.974104
C    -7.409620  0.461653  0.107086
C    -8.389462 -4.127292  0.422108
C    -8.628314  1.550567  4.785008
C    -8.589215  2.428463  3.527892
C     4.386046  3.456965  3.692246
C     6.699409  0.716392  0.828717
C     6.856485 -3.941282  1.682338
C     5.315276 -2.399551 -2.387420
C     5.846153 -0.190396 -3.583102
C     8.161689 -0.287689  5.955544
C     7.255414 -1.393442  6.503947
N     4.037372  7.120326 -4.958907
C     4.167479  7.209664 -3.509619
C     2.774831  7.374273 -2.870751
O     1.974916  8.200721 -3.281676
H     4.767998  8.094367 -3.274839
H     4.096846  7.967360 -5.505923
H     4.698057  6.320703 -3.149588
N     2.519999  6.518490 -1.844802
C     1.580123  6.205768  0.348770
O     2.478724  5.426946  0.671282
C     0.186860  5.568582 -1.696266
C     0.656776  4.170993 -1.952998
N     1.453401  3.825696 -3.034370
C     0.468687  2.994969 -1.263388
C     1.723668  2.503897 -2.952450
N     1.145738  1.966389 -1.889902
H     3.218478  5.845339 -1.561701
H    -0.665439  5.536053 -1.006899
H    -0.163335  6.031516 -2.628092
H     1.825723  4.439109 -3.754847
H    -0.107439  2.818560 -0.365406
H     2.331999  1.975254 -3.674945
N     0.789775  6.828202  1.260473
C     0.588109  6.218092  2.557875
C    -0.637539  5.292322  2.479878
O    -1.415103  5.355875  1.537544
H     0.413809  6.992148  3.316893
H    -0.038349  7.275617  0.886690
H     1.493233  5.668888  2.829260
N    -0.777526  4.445304  3.534853
H    -0.217621  4.646690  4.356708
C    -9.469238 -0.042168 -1.265251
O   -10.290065 -0.328012 -0.402551
C    -6.329989 -0.447181 -0.515126
O    -6.727198 -1.191093 -1.471283
O    -5.157220 -0.394299 -0.084097
N    -9.470203 -0.621888 -2.500877
C   -10.344257 -1.745341 -2.788877
C    -9.916095 -3.120875 -2.231551
O   -10.672042 -4.081799 -2.300173
H   -10.459930 -1.844440 -3.874330
H    -8.657566 -0.475072 -3.081517
H   -11.331300 -1.535579 -2.367588
N    -8.664562 -3.162843 -1.702210
C    -8.118266 -4.346309 -1.056270
H    -8.093946 -2.315030 -1.636043
H    -8.657976 -5.225054 -1.426332
H    -7.046407 -4.422691 -1.264210
C    -8.470323  0.057152  4.416230
C    -7.105253 -0.244868  3.861375
N    -6.798120 -1.368874  3.107540
C    -5.916757  0.448080  3.933742
C    -5.485925 -1.290137  2.757799
N    -4.914209 -0.205832  3.246758
H    -8.682622 -0.558611  5.303089
H    -9.239728 -0.186999  3.671814
H    -7.420442 -2.099713  2.773451
H    -5.724134  1.382329  4.448342
H    -5.018521 -2.023076  2.114825
C    -2.085123  2.317773  4.028443
C    -1.570068  1.555533  2.855283
N    -2.311255  0.670342  2.098163
C    -0.319167  1.557079  2.293458
C    -1.495177  0.181705  1.127936
N    -0.273895  0.703781  1.214551
H    -1.485360  2.083558  4.920522
H    -3.112310  2.008048  4.258751
H    -3.276297  0.373749  2.314539
H     0.548722  2.127643  2.591989
H    -1.831659 -0.542473  0.393517
H     1.522139  0.456549 -1.414142
C     5.292390  2.334458  3.222553
O     6.341210  2.052037  3.788916
N     4.846005  1.663584  2.110093
C     5.513844  0.424082  1.736001
C     4.545658 -0.573279  1.097661
C     3.523334 -1.073665  2.111787
O     3.798882 -1.187029  3.312964
N     2.325926 -1.422278  1.606383
H     3.849830  1.725910  1.855466
H     5.932651 -0.034865  2.643032
H     4.041385 -0.142560  0.227600
H     5.129295 -1.435130  0.758597
H     1.601308 -1.714316  2.247835
H     2.043839 -1.146559  0.668813
N     6.882659 -4.870568  0.696842
C     5.642071 -5.272410  0.058195
C     4.984535 -4.146069 -0.738326
O     3.763415 -4.167192 -0.931949
H     7.750318 -5.339332  0.479036
H     4.917403 -5.629332  0.797139
H     5.846609 -6.090823 -0.640852
N     5.785659 -3.201781 -1.259503
C     4.929599 -3.404189 -3.507528
O     5.610805 -4.427715 -3.663823
C     6.984284  0.590312 -4.257331
O     7.912801  0.006194 -4.802810
N     6.875048  1.944939 -4.234966
H     6.784135 -3.316956 -1.157657
H     7.631094  2.455522 -4.668762
H     6.177982  2.483818 -3.717665
N     3.853770 -3.111071 -4.259859
C     3.423418 -4.028923 -5.314682
C     2.596412 -5.217333 -4.807135
O     3.273596 -6.015395 -3.835609
H     3.164359 -2.414283 -3.955560
H     4.318497 -4.389418 -5.834340
H     1.666593 -4.850665 -4.352381
H     2.321250 -5.839962 -5.674259
H     4.212686 -5.750118 -3.825414
H     2.819749 -3.459539 -6.030640
C     0.105118 -4.041652 -1.715694
C     5.797447 -0.933034  6.700124
C     4.768855 -2.074924  6.766196
N     4.635717 -2.698907  5.446667
C     3.837838 -3.741420  5.159533
N     3.103442 -4.354106  6.124160
N     3.808234 -4.237951  3.928220
H     5.709419 -0.340598  7.620905
H     5.508391 -0.259113  5.880065
H     5.081327 -2.840090  7.490442
H     3.799346 -1.668905  7.101732
H     4.760168 -2.077306  4.643901
H     2.436235 -5.045026  5.799628
H     2.825942 -3.814785  6.930333
H     2.990788 -4.811813  3.632667
H     4.405660 -3.816771  3.222912
P     1.002026 -1.541730 -2.171282
N     1.008468 -2.963706 -1.239735
O     1.798593 -0.515696 -1.207191
O     1.565198 -1.622020 -3.580250
O    -0.549412 -1.084590 -2.126998
C    -1.261867 -0.676404 -3.321614
C    -2.750607 -0.802362 -3.031921
O    -3.416047 -0.562162 -4.269996
C    -3.181567 -2.206354 -2.532881
O    -3.422701 -2.268748 -1.151250
C    -4.394092 -2.568815 -3.478630
O    -5.499649 -3.140952 -2.846338
C    -4.676170 -1.232596 -4.199579
H    -5.865792 -2.463943 -2.230277
H    -5.403161 -0.643952 -3.617616
H    -5.045165 -1.346285 -5.224750
H    -2.377032 -2.927401 -2.715068
H    -4.092269 -1.597704 -0.865397
H    -4.041200 -3.303230 -4.215290
H    -0.981497  0.354185 -3.567628
H    -0.989580 -1.326396 -4.159719
H    -3.058335 -0.057857 -2.277697
N    -9.005937  2.204965 -0.425183
H    -9.198272  2.213766  0.569835
C     6.405565 -1.406337 -2.830154
H     6.932789 -1.055116 -1.934501
H     7.139354 -1.908157 -3.471427
O     4.059797  3.475178 -0.440375
H     3.511699  4.166675 -0.015929
H     4.634133  3.106159  0.250504
O     5.084242  3.872778 -2.968832
H     4.362218  4.061195 -3.587600
H     4.695221  3.686957 -2.087095
O     0.798380 -6.697176  0.884424
H     0.098158 -7.349184  0.755408
H     1.418511 -6.778171  0.111061
O     2.348186  1.736043  0.954984
H     2.534381  2.168796  0.109064
H     1.524139  1.209314  0.862452
O     2.562001 -6.621392 -1.131363
H     2.975136 -5.752975 -0.959397
H     2.578451 -6.689409 -2.105513
O     0.181665 -4.022105  1.523254
H     0.182607 -4.909479  1.113200
H     0.438177 -3.401637  0.819576
O     1.463775 -5.484607  3.404855
H     0.984369 -4.752724  2.948722
H     1.391170 -6.209490  2.755390
O    -9.782260  2.977688 -2.433225
O    -7.571456 -3.753705  1.241336
O    -9.264679  2.190695  2.554192
O     7.304209 -0.133409  0.215695
O     5.840097 -3.384197  2.068881
O     3.176794  5.006234 -4.929693
O    -1.801728  5.058531  5.911441
H   -10.266810  3.805337 -0.626746
H    -7.832906  1.299735 -1.883374
H    -6.915960  1.286036  0.631671
H    -7.996322 -0.103587  0.841081
H    -9.463431 -4.219780  0.699090
H    -7.862474  1.875859  5.499314
H    -7.926676  3.322673  3.553192
H    -9.607198  1.705655  5.261087
H     4.999656  4.286404  4.057273
H     3.707297  3.810770  2.907729
H     3.781832  3.095252  4.534991
H     6.998525  1.788409  0.774368
H     7.853209 -3.721285  2.107627
H     4.424824 -1.850536 -2.059787
H     5.167630 -0.522202 -4.382495
H     5.261103  0.453744 -2.912621
H     3.339455  6.133761 -6.621618
H     0.871759  7.556062 -1.181590
H    -2.763920  4.144380  3.033232
H    -3.568763  4.189129  5.461938
H     7.774345  0.119524  5.013668
H     7.266143 -2.241660  5.803300
H     7.649825 -1.780980  7.454732
H     8.237517  0.553288  6.658359
H     9.178356 -0.662177  5.780114
H     1.970672 -3.296120 -1.149619
H     0.088751 -4.142094 -2.810129
H     0.457608 -4.988807 -1.299464
H    -0.909552 -3.842980 -1.359876

228
Structure 4     el energy= -6064.04968796
C     3.213859  6.815755 -4.348375
C     1.109839  6.465383  0.145516
C    -2.080082  2.892028  4.591048
C    -2.503978  3.197214  6.010665
C    -9.857629  2.886649 -0.349161
C    -8.472967  0.881537 -0.516595
C    -7.479939  0.153569  0.423165
C    -8.410101 -4.428955 -0.088611
C    -8.586430  0.347442  5.248519
C    -8.591829  1.441494  4.174571
C     4.375936  2.598639  4.219209
C     6.639617  0.462364  0.846618
C     6.860788 -4.270313  0.825059
C     5.201613 -2.028605 -2.854297
C     5.682197  0.370141 -3.635388
C     8.241903 -1.446359  5.665151
C     7.360349 -2.646348  6.022801
N     3.652098  7.869541 -3.642630
C     3.829327  7.788207 -2.197062
C     2.452067  7.742634 -1.505313
O     1.594925  8.583877 -1.720637
H     4.358959  8.686976 -1.866905
H     3.639027  8.778107 -4.084022
H     4.448671  6.911613 -1.974689
N     2.279551  6.666209 -0.691241
C     1.618066  5.880429  1.468327
O     2.640025  5.197021  1.521543
C     0.044155  5.499068 -0.498387
C     0.581312  4.252428 -1.146267
N     1.360200  4.317804 -2.295950
C     0.416827  2.910719 -0.894955
C     1.665907  3.089159 -2.709679
N     1.107983  2.207533 -1.878100
H     3.058929  6.051376 -0.490760
H    -0.689611  5.218238  0.266344
H    -0.493432  6.086511 -1.254802
H     1.738951  5.144113 -2.753995
H    -0.127416  2.365183 -0.130289
H     2.261226  2.831663 -3.572338
N     0.835304  6.167125  2.536870
C     0.748310  5.256187  3.660987
C    -0.620023  4.558310  3.565429
O    -1.479799  4.975797  2.796670
H     0.824591  5.797185  4.614352
H    -0.069530  6.571880  2.315682
H     1.573746  4.540886  3.603122
N    -0.775398  3.483431  4.371895
H    -0.107192  3.355981  5.121810
C    -9.306638 -0.146806 -1.323345
O   -10.363531 -0.586944 -0.890377
C    -6.263996 -0.419494 -0.315163
O    -6.372987 -1.583366 -0.805037
O    -5.240724  0.307613 -0.407258
N    -8.781411 -0.532440 -2.526300
C    -9.439870 -1.548323 -3.327700
C    -9.207680 -3.015861 -2.919304
O    -9.913261 -3.910456 -3.368939
H    -9.113596 -1.440017 -4.368517
H    -7.835997 -0.270796 -2.786421
H   -10.520739 -1.386608 -3.292032
N    -8.159975 -3.220173 -2.074876
C    -7.870226 -4.518854 -1.500777
H    -7.634267 -2.437823 -1.669956
H    -8.404392 -5.279408 -2.082226
H    -6.792489 -4.713259 -1.489656
C    -8.493673 -1.056978  4.608536
C    -7.182649 -1.264927  3.901033
N    -6.954270 -2.237151  2.940082
C    -5.992061 -0.575318  3.975362
C    -5.684143 -2.079171  2.478895
N    -5.065844 -1.084037  3.088950
H    -8.654709 -1.821036  5.383622
H    -9.321194 -1.154535  3.893404
H    -7.602158 -2.916007  2.548598
H    -5.748689  0.264043  4.616049
H    -5.290545 -2.682671  1.671806
C    -2.084706  1.340633  4.410489
C    -1.712018  0.913804  3.026999
N    -2.542530  0.186829  2.194914
C    -0.578888  1.157967  2.283520
C    -1.893299  0.031221  1.012188
N    -0.699412  0.611490  1.027733
H    -1.397421  0.912977  5.156666
H    -3.084172  0.963875  4.665364
H    -3.459901 -0.217085  2.444644
H     0.320564  1.687163  2.567420
H    -2.321787 -0.506169  0.173488
H    -0.470251 -2.488819 -2.300830
C     5.290689  1.536357  3.618889
O     6.344603  1.198658  4.150386
N     4.837206  0.999867  2.452268
C     5.557270 -0.064247  1.790579
C     4.590337 -0.918032  0.956735
C     3.642123 -1.747028  1.825639
O     3.985122 -2.173986  2.937675
N     2.461268 -2.025021  1.255348
H     3.889018  1.219481  2.119472
H     6.038925 -0.706666  2.537956
H     4.023989 -0.297097  0.255392
H     5.158975 -1.646788  0.367873
H     1.841974 -2.693435  1.694353
H     2.161424 -1.564438  0.395308
N     6.864992 -5.040677 -0.294460
C     5.604329 -5.326740 -0.969875
C     4.944821 -4.073839 -1.554208
O     3.715731 -3.946514 -1.540561
H     7.684683 -5.593884 -0.500727
H     4.890579 -5.796286 -0.282392
H     5.802292 -6.023148 -1.793215
N     5.759149 -3.144611 -2.097273
C     4.511979 -2.578750 -4.128315
O     4.966567 -3.583547 -4.692535
C     6.796970  1.259284 -4.208805
O     7.707955  0.776344 -4.872409
N     6.688199  2.593845 -3.975452
H     6.732970 -3.377170 -2.233306
H     7.441714  3.161801 -4.336934
H     6.048258  3.044853 -3.319694
N     3.438404 -1.897341 -4.569533
C     2.809999 -2.196674 -5.859705
C     1.881375 -3.412601 -5.854230
O     2.568603 -4.638335 -5.574144
H     3.046045 -1.114012 -4.037112
H     3.602095 -2.342390 -6.606574
H     1.078129 -3.279213 -5.115672
H     1.413865 -3.491356 -6.847478
H     3.519755 -4.437243 -5.447783
H     2.233176 -1.310451 -6.146595
C    -1.697117 -4.119676 -2.174342
C     6.007103 -2.203994  6.607403
C     4.937441 -3.306706  6.635083
N     4.513660 -3.649703  5.274156
C     4.428769 -4.877500  4.751714
N     4.360507 -5.966311  5.572046
N     4.468864 -5.047724  3.438951
H     6.141673 -1.832277  7.632938
H     5.620825 -1.353296  6.026428
H     5.336730 -4.210708  7.110757
H     4.066781 -2.976478  7.220036
H     4.394821 -2.894179  4.594650
H     4.264552 -6.868883  5.130077
H     3.895263 -5.864614  6.461310
H     4.130427 -5.895091  2.950223
H     4.644082 -4.230499  2.857435
P     1.337343  0.384444 -2.148374
N    -0.657446 -3.330385 -2.840591
O     1.907882 -0.169551 -0.861649
O     2.104287  0.381195 -3.460876
O    -0.221956 -0.041077 -2.301260
C    -0.990866  0.432192 -3.438226
C    -2.450642  0.528638 -3.012038
O    -3.105452  1.385120 -3.947186
C    -3.232222 -0.817295 -2.991871
O    -3.504203 -1.284436 -1.694873
C    -4.508465 -0.488774 -3.849464
O    -5.716423 -1.048828 -3.395941
C    -4.494409  1.050031 -3.875056
H    -5.628418 -1.385497 -2.474270
H    -4.948490  1.438724 -2.948813
H    -4.990287  1.494363 -4.744233
H    -2.643242 -1.606716 -3.472249
H    -4.119734 -0.658742 -1.214736
H    -4.334835 -0.849828 -4.874089
H    -0.640302  1.423723 -3.749873
H    -0.852174 -0.269477 -4.267358
H    -2.492857  0.968417 -2.001609
N    -9.339154  1.772153  0.224730
H    -9.657941  1.497178  1.143218
C     6.272696 -0.979665 -3.191750
H     6.893148 -0.819972 -2.297823
H     6.937816 -1.344694 -3.983362
O     2.377215  1.681146  1.269348
H     1.901553  0.987955  0.773132
H     2.845517  2.221444  0.606481
O     5.104708  4.415916 -2.304558
H     4.342364  4.673127 -2.844191
H     4.773797  4.023947 -1.467331
O     3.551198 -6.837455  1.635319
H     2.901072 -6.182970  1.228076
H     3.193555 -7.721109  1.488419
O     4.314304  3.328009  0.098825
H     4.048455  3.972207  0.776687
H     5.095107  2.823456  0.409079
O     1.805823 -5.373278 -3.082054
H     2.478037 -4.847136 -2.619860
H     1.994372 -5.282330 -4.045429
O     0.521737 -6.593129 -1.109151
H    -0.415704 -6.377967 -1.200096
H     0.947128 -6.311255 -1.957787
O     1.961716 -5.063785  0.549024
H     2.510875 -4.552714 -0.071445
H     1.317254 -5.579086 -0.009166
O    -9.615741  3.286368 -1.475670
O    -7.738273 -4.369938  0.924287
O    -9.323215  1.399325  3.213486
O     6.645508  1.573728  0.360571
O     5.876024 -3.689831  1.246736
O     3.022342  5.688302 -3.889443
O    -1.757144  3.633678  6.856013
H   -10.531620  3.431240  0.347358
H    -7.909233  1.511950 -1.214270
H    -7.122201  0.882034  1.158344
H    -8.009100 -0.648789  0.949433
H    -9.514521 -4.302860 -0.043627
H    -7.772122  0.520223  5.962793
H    -7.912454  2.309289  4.330621
H    -9.530961  0.431972  5.805019
H     4.993159  3.406656  4.624824
H     3.662415  3.002494  3.492698
H     3.815595  2.160073  5.055346
H     7.433835 -0.268643  0.577432
H     7.852973 -4.204798  1.313409
H     4.431287 -1.571609 -2.221009
H     4.944711  0.222992 -4.433239
H     5.157072  0.863667 -2.808387
H     3.051038  7.034984 -5.418096
H     0.628929  7.436641  0.300179
H    -2.776146  3.344278  3.877037
H    -3.558353  2.937875  6.258611
H     7.736915 -0.773363  4.961564
H     7.181187 -3.242675  5.115746
H     7.873285 -3.310537  6.734183
H     8.487930 -0.854506  6.557514
H     9.190289 -1.770533  5.216883
H     0.204300 -3.872931 -2.888378
H    -1.406074 -4.522159 -1.182309
H    -2.586599 -3.501318 -2.015992
H    -1.980633 -4.966228 -2.815642

224
Structure 5     el energy= -6044.62022080
C     3.672428  6.042506 -5.170766
C     1.443624  6.374835 -0.736003
C    -2.013982  3.553024  4.037943
C    -2.458933  4.059789  5.391988
C    -9.658888  3.221361 -1.094790
C    -8.362347  1.155504 -0.957161
C    -7.427304  0.516957  0.099787
C    -8.550680 -4.050351  0.161588
C    -8.643243  1.390288  4.822642
C    -8.572433  2.332130  3.615249
C     4.429295  2.944943  3.904956
C     6.677193  0.291129  0.910486
C     6.684344 -4.408288  1.512925
C     5.220387 -2.603451 -2.475938
C     5.828005 -0.350086 -3.548443
C     8.071317 -1.031877  5.983759
C     7.127333 -2.136571  6.467013
N     4.236122  7.094727 -4.557166
C     4.342508  7.144953 -3.104153
C     2.939765  7.298783 -2.483538
O     2.167080  8.174093 -2.841296
H     4.941971  8.020455 -2.836149
H     4.369887  7.941869 -5.090411
H     4.863655  6.242091 -2.764440
N     2.646081  6.358006 -1.547923
C     1.866595  5.951678  0.672950
O     2.831940  5.217734  0.868037
C     0.312960  5.418379 -1.278877
C     0.755677  4.077462 -1.798694
N     1.418169  3.955265 -3.014166
C     0.586400  2.787289 -1.352149
C     1.651373  2.664112 -3.273126
N     1.153604  1.927787 -2.284446
H     3.354080  5.696257 -1.254638
H    -0.431840  5.267786 -0.488611
H    -0.188014  5.959111 -2.092869
H     1.817172  4.695998 -3.584207
H     0.119596  2.395275 -0.457688
H     2.165434  2.269720 -4.136922
N     1.075025  6.447380  1.661015
C     0.893568  5.700137  2.887361
C    -0.457983  4.970129  2.794718
O    -1.240779  5.201030  1.879570
H     0.897215  6.369151  3.758911
H     0.211424  6.872313  1.341264
H     1.722298  4.993770  2.991853
N    -0.691187  4.087540  3.793018
H    -0.101377  4.145407  4.615024
C    -9.444888  0.127215 -1.378634
O   -10.332362 -0.194131 -0.599383
C    -6.307384 -0.349709 -0.533621
O    -6.636726 -1.028528 -1.564127
O    -5.165523 -0.343443 -0.021672
N    -9.346901 -0.388926 -2.639433
C   -10.198693 -1.489484 -3.052407
C    -9.828308 -2.891692 -2.523629
O   -10.603488 -3.830138 -2.657422
H   -10.222424 -1.536412 -4.147510
H    -8.479191 -0.233795 -3.132209
H   -11.216909 -1.291243 -2.707037
N    -8.600237 -2.991033 -1.945058
C    -8.145372 -4.212043 -1.294171
H    -8.010402 -2.163537 -1.814296
H    -8.663395 -5.063137 -1.750181
H    -7.059414 -4.302507 -1.397718
C    -8.493170 -0.083033  4.378595
C    -7.119781 -0.373546  3.839036
N    -6.811882 -1.465812  3.040452
C    -5.922091  0.293981  3.975245
C    -5.487938 -1.392324  2.731481
N    -4.910480 -0.343691  3.285663
H    -8.731939 -0.741618  5.227202
H    -9.249747 -0.278531  3.607050
H    -7.443843 -2.163087  2.656507
H    -5.728195  1.198654  4.540001
H    -5.014246 -2.102896  2.068330
C    -2.040339  1.991313  4.149677
C    -1.490912  1.330982  2.935642
N    -2.243001  0.588436  2.047717
C    -0.231624  1.385772  2.390226
C    -1.423208  0.232061  1.023538
N    -0.195038  0.706477  1.197112
H    -1.458622  1.708933  5.039610
H    -3.070435  1.661281  4.332116
H    -3.213683  0.297688  2.205905
H     0.647160  1.886296  2.771224
H    -1.760754 -0.375663  0.194068
H     0.497218 -2.837076 -1.216677
C     5.264064  1.735799  3.491094
O     6.239329  1.361529  4.138632
N     4.849374  1.130740  2.343961
C     5.512134 -0.052834  1.843744
C     4.523863 -0.934455  1.058327
C     3.416460 -1.504302  1.951672
O     3.587601 -1.704934  3.160129
N     2.278273 -1.828096  1.301989
H     3.930290  1.374837  1.946649
H     5.916330 -0.629930  2.684458
H     4.077581 -0.378213  0.227494
H     5.059622 -1.792014  0.634781
H     1.466058 -2.098797  1.843579
H     2.078313 -1.408982  0.387291
N     6.576816 -5.335932  0.531216
C     5.292540 -5.593748 -0.105459
C     4.775908 -4.414811 -0.931937
O     3.558570 -4.242446 -1.036810
H     7.372822 -5.923927  0.328867
H     4.515736 -5.814774  0.635711
H     5.395141 -6.461924 -0.766216
N     5.681332 -3.607738 -1.524081
C     4.491356 -3.323610 -3.640495
O     4.875489 -4.441922 -4.010392
C     6.972262  0.405968 -4.239650
O     7.878594 -0.195450 -4.806085
N     6.893438  1.762230 -4.214930
H     6.646519 -3.903488 -1.558572
H     7.659202  2.252985 -4.654675
H     6.243471  2.319881 -3.657086
N     3.451407 -2.672547 -4.192155
C     2.703784 -3.242630 -5.316266
C     1.690127 -4.315351 -4.910294
O     2.305214 -5.496491 -4.375626
H     3.059823 -1.818132 -3.784876
H     3.421544 -3.654040 -6.037391
H     1.009241 -3.906220 -4.153735
H     1.109880 -4.598266 -5.802229
H     3.273309 -5.360673 -4.360470
H     2.170932 -2.415234 -5.797285
H     1.903371 -3.262309 -1.759964
C     5.718423 -1.589894  6.775531
C     4.599949 -2.642607  6.757807
N     4.362462 -3.106159  5.387544
C     3.676618 -4.199900  5.040546
N     3.010293 -4.918794  5.977613
N     3.721296 -4.639649  3.781641
H     5.710236 -1.103546  7.760458
H     5.465933 -0.801371  6.051122
H     4.869748 -3.511105  7.374135
H     3.678636 -2.205433  7.176881
H     4.454117 -2.427774  4.624413
H     2.553038 -5.772178  5.694207
H     2.659957 -4.459893  6.804087
H     2.914510 -5.053403  3.288496
H     4.341907 -4.134660  3.152526
P     1.376802  0.043399 -2.244830
O     1.068259 -2.849095 -2.019695
O     2.104672 -0.153592 -0.936096
O     1.994233 -0.196151 -3.609755
O    -0.215503 -0.288648 -2.128691
C    -0.948056 -0.611377 -3.329204
C    -2.412789 -0.847236 -2.977851
O    -3.069875 -1.002823 -4.234880
C    -2.726088 -2.130493 -2.161731
O    -2.941165 -1.904771 -0.781147
C    -3.956169 -2.768968 -2.922777
O    -5.033353 -3.134443 -2.108412
C    -4.287849 -1.700424 -3.987400
H    -5.558541 -2.327064 -1.877724
H    -5.056925 -1.016022 -3.594232
H    -4.631419 -2.114546 -4.941358
H    -1.868645 -2.811134 -2.206656
H    -3.796060 -1.432198 -0.608612
H    -3.609335 -3.686029 -3.416103
H    -0.879186  0.216170 -4.047558
H    -0.517761 -1.509679 -3.781824
H    -2.818191  0.023181 -2.431299
N    -9.013313  2.301522 -0.342488
H    -9.238647  2.245117  0.643506
C     6.350187 -1.678617 -2.961579
H     7.005940 -1.453349 -2.107500
H     6.968987 -2.177007 -3.716410
O     5.285855  3.787368 -2.843757
H     4.976889  3.545007 -1.942339
H     4.509483  3.983151 -3.389439
O     4.525364  3.131485 -0.299318
H     5.265668  2.649147  0.120560
H     4.197901  3.816512  0.307186
O    -0.515183 -3.090805  0.243560
H    -0.593118 -4.065349  0.210106
H    -1.397034 -2.704153  0.076012
O     2.466552  1.840616  1.083790
H     2.924199  2.093039  0.264803
H     1.780592  1.187482  0.835183
O     1.722305 -6.248574 -1.787827
H     2.413154 -5.676394 -1.412847
H     1.741735 -6.052792 -2.752907
O    -0.038591 -5.830091  0.081868
H    -0.657564 -6.565243  0.168225
H     0.506466 -5.988378 -0.750715
O     2.081631 -5.184520  1.692512
H     2.254888 -4.347266  1.234512
H     1.274009 -5.548135  1.259618
O    -9.638047  3.280979 -2.313503
O    -7.795329 -3.749598  1.066507
O    -9.252981  2.166286  2.629806
O     6.791586  1.339967  0.313659
O     5.763747 -3.709285  1.909992
O     3.304229  5.010684 -4.609114
O    -1.711084  4.568900  6.195707
H   -10.200100  3.964489 -0.469180
H    -7.797910  1.510932 -1.824023
H    -6.956759  1.299965  0.702771
H    -8.028431 -0.107668  0.772533
H    -9.647310 -4.114513  0.337182
H    -7.887495  1.668091  5.567032
H    -7.881940  3.201993  3.686823
H    -9.629595  1.529899  5.287678
H     5.093644  3.811140  4.005198
H     3.632293  3.174134  3.189864
H     3.992756  2.756267  4.893375
H     7.427296 -0.518676  0.766884
H     7.707678 -4.332936  1.928917
H     4.474779 -1.995574 -1.947009
H     5.056729 -0.545631 -4.304348
H     5.357735  0.264108 -2.770056
H     3.576576  6.168857 -6.264155
H     1.047193  7.395447 -0.737954
H    -2.678986  3.886468  3.235898
H    -3.525058  3.868243  5.649306
H     7.662761 -0.512359  5.109155
H     7.047845 -2.907051  5.685238
H     7.534490 -2.641189  7.355207
H     8.225459 -0.271727  6.761810
H     9.057300 -1.438791  5.723480

224
Structure 6     el energy= -6044.61033780
C     3.627612  5.889336 -5.457563
C     1.415363  6.393326 -1.030709
C    -2.001580  3.751830  3.873906
C    -2.444394  4.312280  5.207338
C    -9.665677  3.150042 -1.205373
C    -8.353784  1.100959 -0.986479
C    -7.409671  0.514223  0.092241
C    -8.500022 -4.054122  0.352076
C    -8.611775  1.577963  4.779455
C    -8.552854  2.468379  3.533035
C     4.445260  3.183677  3.737389
C     6.699407  0.421388  0.847534
C     6.742771 -4.248173  1.647996
C     5.248971 -2.623999 -2.406948
C     5.835775 -0.413625 -3.576358
C     8.124518 -0.676147  5.965781
C     7.190523 -1.765971  6.499563
N     4.211251  6.928433 -4.829388
C     4.386922  6.949574 -3.380311
C     3.045250  7.264793 -2.690464
O     2.429341  8.292999 -2.931425
H     5.094369  7.748611 -3.137012
H     4.281494  7.801528 -5.332755
H     4.820265  5.990672 -3.074647
N     2.615188  6.291378 -1.845417
C     1.794613  5.977401  0.389878
O     2.690025  5.170491  0.627781
C     0.240640  5.511686 -1.582722
C     0.621173  4.124885 -2.004750
N     1.313005  3.864340 -3.177622
C     0.393264  2.879551 -1.455659
C     1.478906  2.519156 -3.272459
N     0.932051  1.890231 -2.251470
H     3.206368  5.491028 -1.665927
H    -0.544889  5.453192 -0.819180
H    -0.183626  6.059048 -2.435902
H     1.726678  4.529892 -3.818512
H    -0.127159  2.635689 -0.538146
H     1.993645  2.045575 -4.099122
N     1.047185  6.575214  1.360694
C     0.852002  5.908663  2.629499
C    -0.503882  5.187239  2.592216
O    -1.336824  5.447285  1.733457
H     0.856972  6.634295  3.454941
H     0.210855  7.044369  1.031719
H     1.676871  5.207212  2.782175
N    -0.684022  4.265750  3.574362
H    -0.047844  4.299705  4.361792
C    -9.464224  0.062022 -1.299967
O   -10.291335 -0.234628 -0.447296
C    -6.338518 -0.432633 -0.515516
O    -6.719177 -1.111947 -1.527476
O    -5.190944 -0.482609 -0.017105
N    -9.461978 -0.496071 -2.545763
C   -10.343854 -1.605893 -2.858913
C    -9.944226 -2.990500 -2.303314
O   -10.723100 -3.933178 -2.366045
H   -10.440472 -1.694254 -3.947233
H    -8.649563 -0.337612 -3.123338
H   -11.336552 -1.389385 -2.454658
N    -8.688921 -3.068267 -1.783357
C    -8.190478 -4.264865 -1.121126
H    -8.097809 -2.235065 -1.711110
H    -8.735764 -5.131329 -1.512009
H    -7.113760 -4.362204 -1.292828
C    -8.485702  0.085260  4.405116
C    -7.118087 -0.245657  3.874544
N    -6.827366 -1.371099  3.116768
C    -5.912189  0.412467  3.978690
C    -5.505746 -1.324883  2.796601
N    -4.912846 -0.262853  3.306940
H    -8.728288 -0.529729  5.284739
H    -9.246845 -0.137095  3.645685
H    -7.466231 -2.076785  2.761613
H    -5.703685  1.335934  4.506239
H    -5.047746 -2.065862  2.156978
C    -2.029974  2.196677  4.075415
C    -1.481768  1.414537  2.931189
N    -2.241825  0.588830  2.125800
C    -0.204115  1.334516  2.429935
C    -1.408150  0.057020  1.192277
N    -0.162862  0.489717  1.345950
H    -1.456043  1.972908  4.987295
H    -3.063049  1.889321  4.281257
H    -3.222438  0.337636  2.303458
H     0.684893  1.852519  2.763217
H    -1.752649 -0.623170  0.423956
H     0.348069 -3.048990 -1.179974
C     5.284451  1.967413  3.378663
O     6.255788  1.624620  4.049762
N     4.883104  1.312789  2.254258
C     5.567741  0.113781  1.830415
C     4.576322 -0.863787  1.174578
C     3.522610 -1.325784  2.182177
O     3.751335 -1.386043  3.393121
N     2.328759 -1.706056  1.652309
H     3.963298  1.508209  1.832350
H     6.018252 -0.369276  2.706371
H     4.081735 -0.406036  0.312803
H     5.110541 -1.753539  0.824968
H     1.554134 -1.738988  2.305089
H     2.090293 -1.366035  0.710500
N     6.511914 -5.196822  0.706714
C     5.173004 -5.409260  0.181614
C     4.702319 -4.294809 -0.750574
O     3.486926 -4.162669 -0.956245
H     7.277664 -5.782288  0.404074
H     4.434039 -5.481066  0.987637
H     5.152827 -6.349801 -0.380418
N     5.636168 -3.512314 -1.319172
C     4.695840 -3.506218 -3.558642
O     5.156936 -4.640797 -3.746720
C     6.999507  0.319924 -4.263225
O     7.935642 -0.305156 -4.753312
N     6.899837  1.670023 -4.317323
H     6.602434 -3.798171 -1.248695
H     7.671176  2.150424 -4.758847
H     6.202834  2.242084 -3.828439
N     3.700240 -2.975147 -4.291539
C     3.093035 -3.722518 -5.392978
C     2.049506 -4.746178 -4.936280
O     2.596414 -5.765625 -4.092745
H     3.198882 -2.131817 -3.984279
H     3.892724 -4.222714 -5.952180
H     1.250467 -4.235026 -4.383255
H     1.604919 -5.215498 -5.827698
H     3.566112 -5.650260 -4.056016
H     2.612409 -2.998066 -6.059946
H     1.965605 -3.274638 -1.624864
C     5.799906 -1.217336  6.869647
C     4.704748 -2.291561  6.944584
N     4.446372 -2.818566  5.601491
C     3.756855 -3.919555  5.301485
N     3.089360 -4.599722  6.263064
N     3.788162 -4.404570  4.054514
H     5.839289 -0.699761  7.837518
H     5.495954 -0.459060  6.132867
H     5.013870 -3.123261  7.592680
H     3.784581 -1.856005  7.367019
H     4.549532 -2.172695  4.812100
H     2.654261 -5.478919  6.030003
H     2.777135 -4.126785  7.096458
H     2.965995 -4.811620  3.586623
H     4.424618 -3.945701  3.406270
P     1.336751 -0.996285 -2.161480
O     1.117900 -2.867055 -1.904847
O     2.129749 -0.683308 -0.916761
O     1.890486 -0.928833 -3.566934
O    -0.264723 -0.783328 -2.039072
C    -1.042521 -0.597137 -3.244520
C    -2.514392 -0.797695 -2.906576
O    -3.206999 -0.709497 -4.149630
C    -2.865577 -2.180802 -2.306690
O    -3.040587 -2.167806 -0.897611
C    -4.125483 -2.648034 -3.136699
O    -5.191038 -3.135647 -2.377975
C    -4.444591 -1.400727 -3.992739
H    -5.697923 -2.368932 -2.005754
H    -5.184466 -0.772146 -3.473416
H    -4.818112 -1.637544 -4.994686
H    -2.040430 -2.881533 -2.478249
H    -3.843963 -1.646423 -0.636496
H    -3.803526 -3.466554 -3.794449
H    -0.856582  0.410097 -3.628259
H    -0.743339 -1.330129 -4.002456
H    -2.860865 -0.015698 -2.208989
N    -8.969743  2.293643 -0.424695
H    -9.149345  2.303346  0.572391
C     6.370413 -1.668805 -2.851166
H     6.926575 -1.349660 -1.957636
H     7.084201 -2.174227 -3.511542
O     5.147206  3.585520 -3.098530
H     4.812320  3.390536 -2.194520
H     4.387543  3.775429 -3.670778
O     4.373104  3.128982 -0.528451
H     5.130533  2.749164 -0.047296
H     3.953103  3.819302  0.014687
O    -0.620342 -3.308449 -0.173318
H    -0.658411 -4.266592  0.042918
H    -1.520378 -2.919807 -0.288386
O     2.454771  1.671616  0.904289
H     2.770421  1.964184  0.034651
H     1.690201  1.080949  0.749295
O     1.835969 -6.333761 -1.494535
H     2.486218 -5.688419 -1.165516
H     1.889627 -6.251262 -2.472378
O     0.040716 -5.877239  0.326469
H    -0.520020 -6.634625  0.535242
H     0.610214 -6.122304 -0.467608
O     2.053815 -4.882547  2.006088
H     2.118727 -3.979176  1.651768
H     1.311881 -5.316696  1.530202
O    -9.717010  3.114121 -2.424101
O    -7.689291 -3.734328  1.200777
O    -9.181795  2.218109  2.531794
O     6.792997  1.442452  0.204528
O     5.879280 -3.542915  2.147899
O     3.291363  4.832173 -4.929347
O    -1.696796  4.857066  5.986653
H   -10.175049  3.938219 -0.608688
H    -7.805816  1.386388 -1.888494
H    -6.896079  1.322610  0.622897
H    -8.010700 -0.037494  0.825114
H    -9.584611 -4.101494  0.595082
H    -7.843011  1.884075  5.499172
H    -7.928264  3.387465  3.595335
H    -9.587548  1.755522  5.255474
H     5.109093  4.049423  3.842113
H     3.674441  3.404758  2.990967
H     3.972461  3.018876  4.713627
H     7.452326 -0.391276  0.724892
H     7.808599 -4.172624  1.936663
H     4.420442 -2.016811 -2.020378
H     5.127470 -0.705699 -4.362465
H     5.294473  0.244469 -2.885746
H     3.483144  6.064836 -6.540023
H     1.104105  7.443045 -1.050631
H    -2.675720  4.044321  3.063498
H    -3.509936  4.126969  5.474326
H     7.684087 -0.158607  5.105437
H     7.073512 -2.541946  5.728177
H     7.634359 -2.268002  7.372062
H     8.323362  0.087163  6.730484
H     9.092159 -1.098882  5.665558

224
Structure 7     el energy= -6044.61421820
C     3.677141  5.782218 -5.558368
C     1.475424  6.372844 -1.136527
C    -1.935552  3.829777  3.823608
C    -2.374213  4.415716  5.147448
C    -9.611679  3.146872 -1.226880
C    -8.302923  1.100019 -0.972370
C    -7.357498  0.531691  0.114846
C    -8.455342 -4.028958  0.462478
C    -8.547528  1.684978  4.783966
C    -8.489547  2.552094  3.521046
C     4.510114  3.247449  3.683989
C     6.752896  0.427473  0.841483
C     6.789911 -4.226325  1.728958
C     5.290137 -2.675634 -2.352446
C     5.878363 -0.488512 -3.564408
C     8.187419 -0.576726  5.976226
C     7.252684 -1.654695  6.532181
N     4.317834  6.783756 -4.924851
C     4.478533  6.793393 -3.473629
C     3.149047  7.162058 -2.787552
O     2.589606  8.226569 -3.009334
H     5.214479  7.563539 -3.221925
H     4.471912  7.642425 -5.433796
H     4.871763  5.817168 -3.167842
N     2.663398  6.200083 -1.958488
C     1.831813  5.923921  0.278585
O     2.676299  5.064698  0.516133
C     0.233828  5.620757 -1.708581
C     0.485530  4.198611 -2.089048
N     1.206026  3.822372 -3.212980
C     0.109523  3.009811 -1.502348
C     1.230798  2.460555 -3.241687
N     0.575358  1.937396 -2.225723
H     3.204600  5.361927 -1.796253
H    -0.572153  5.651984 -0.964861
H    -0.105143  6.200838 -2.578307
H     1.693217  4.420382 -3.870543
H    -0.470664  2.869693 -0.598434
H     1.730406  1.897832 -4.021384
N     1.137169  6.578397  1.254340
C     0.927497  5.937591  2.532326
C    -0.428907  5.218455  2.504510
O    -1.257265  5.453165  1.635059
H     0.930700  6.680409  3.342217
H     0.328040  7.095085  0.930383
H     1.747732  5.235558  2.705449
N    -0.615382  4.326773  3.513953
H     0.015912  4.385147  4.303948
C    -9.433706  0.063592 -1.221210
O   -10.208161 -0.230207 -0.318876
C    -6.319594 -0.456431 -0.493225
O    -6.738815 -1.143139 -1.480088
O    -5.155196 -0.526323 -0.024998
N    -9.509469 -0.501918 -2.459898
C   -10.418965 -1.604666 -2.715374
C   -10.012492 -2.985672 -2.153634
O   -10.802040 -3.920828 -2.173948
H   -10.561774 -1.709945 -3.796837
H    -8.756620 -0.323000 -3.107308
H   -11.391848 -1.370440 -2.274002
N    -8.739912 -3.067613 -1.678169
C    -8.221841 -4.258788 -1.022434
H    -8.143772 -2.237232 -1.638155
H    -8.793383 -5.125062 -1.374525
H    -7.155829 -4.371449 -1.244640
C    -8.435112  0.184921  4.442882
C    -7.073261 -0.160445  3.907515
N    -6.788986 -1.302558  3.172932
C    -5.868735  0.504315  3.978523
C    -5.472169 -1.259378  2.833213
N    -4.876706 -0.182849  3.308282
H    -8.671442 -0.409046  5.338379
H    -9.202895 -0.052009  3.694770
H    -7.429449 -2.017861  2.841671
H    -5.655991  1.441357  4.479519
H    -5.021535 -2.014409  2.205370
C    -1.970148  2.277978  4.057196
C    -1.438601  1.467603  2.924880
N    -2.222856  0.668735  2.114911
C    -0.160038  1.337686  2.434939
C    -1.398937  0.103704  1.192433
N    -0.140772  0.486915  1.355489
H    -1.385012  2.071241  4.965635
H    -3.001943  1.979788  4.282980
H    -3.206758  0.434658  2.297679
H     0.744500  1.826214  2.771733
H    -1.757911 -0.558283  0.417344
H    -0.303578 -2.983934 -0.763516
C     5.330197  2.016040  3.325241
O     6.302323  1.669361  3.994086
N     4.918689  1.350195  2.210000
C     5.599802  0.139676  1.805376
C     4.617986 -0.839211  1.136782
C     3.534619 -1.277560  2.122279
O     3.727196 -1.315645  3.341176
N     2.352932 -1.654902  1.561652
H     3.998055  1.538298  1.788107
H     6.030322 -0.339717  2.693167
H     4.146172 -0.389937  0.257648
H     5.156295 -1.735626  0.809933
H     1.556059 -1.620757  2.188221
H     2.159469 -1.338649  0.592706
N     6.612678 -5.194361  0.797893
C     5.292850 -5.454062  0.246867
C     4.781401 -4.339146 -0.666260
O     3.563078 -4.228110 -0.846100
H     7.405261 -5.752480  0.513620
H     4.550468 -5.578242  1.042647
H     5.327509 -6.380205 -0.337613
N     5.695528 -3.535705 -1.244583
C     4.739406 -3.599122 -3.474745
O     5.184897 -4.749636 -3.605037
C     7.039930  0.226190 -4.274188
O     7.987409 -0.406844 -4.731525
N     6.924656  1.571694 -4.385899
H     6.662547 -3.825926 -1.204068
H     7.691982  2.043447 -4.843164
H     6.213801  2.150197 -3.925661
N     3.763543 -3.084732 -4.242506
C     3.120189 -3.891202 -5.279385
C     2.034901 -4.819264 -4.728357
O     2.552179 -5.812700 -3.830859
H     3.216704 -2.263022 -3.940515
H     3.891693 -4.470416 -5.799740
H     1.289125 -4.221344 -4.189654
H     1.537469 -5.325891 -5.569687
H     3.524468 -5.723624 -3.799567
H     2.663284 -3.202309 -5.998465
H     1.866016 -3.394661 -1.421277
C     5.848470 -1.095396  6.835252
C     4.740479 -2.156375  6.903019
N     4.493352 -2.707624  5.566275
C     3.752216 -3.783372  5.292719
N     3.055409 -4.406753  6.271496
N     3.758090 -4.303647  4.059888
H     5.855724 -0.550661  7.788986
H     5.575663 -0.355164  6.068641
H     5.026064 -2.980336  7.571519
H     3.818899 -1.700938  7.301535
H     4.604045 -2.076891  4.765366
H     2.582760 -5.272529  6.062786
H     2.769875 -3.901097  7.095126
H     2.912733 -4.681231  3.611192
H     4.411563 -3.891047  3.396992
P     1.278185 -1.352514 -2.160788
O     1.021108 -2.998586 -1.702432
O     2.134877 -0.778539 -1.039644
O     1.749535 -1.296352 -3.607900
O    -0.327898 -0.997409 -2.035421
C    -1.074147 -0.663033 -3.220911
C    -2.559211 -0.809867 -2.909010
O    -3.254768 -0.603470 -4.137047
C    -2.982651 -2.210192 -2.410696
O    -3.201063 -2.270716 -0.994352
C    -4.240608 -2.576240 -3.283038
O    -5.318797 -3.120780 -2.586106
C    -4.520150 -1.247059 -4.021709
H    -5.790406 -2.388945 -2.114159
H    -5.226721 -0.635992 -3.438259
H    -4.916363 -1.382582 -5.033470
H    -2.184515 -2.938214 -2.592169
H    -3.938079 -1.667383 -0.672927
H    -3.920320 -3.330388 -4.014087
H    -0.839726  0.363742 -3.510382
H    -0.808194 -1.340366 -4.040783
H    -2.870473 -0.063113 -2.158156
N    -8.890914  2.319513 -0.437822
H    -9.040084  2.364848  0.563334
C     6.409718 -1.729241 -2.816964
H     6.968062 -1.394697 -1.930330
H     7.122930 -2.247795 -3.467978
O     5.116843  3.461300 -3.221795
H     4.800919  3.279107 -2.308040
H     4.345927  3.634817 -3.783990
O     4.408983  3.065101 -0.629437
H     5.171857  2.712062 -0.137371
H     3.960157  3.743953 -0.094826
O    -1.054566 -3.218411 -0.122888
H    -0.960243 -4.204030  0.080114
H    -1.999815 -2.826581 -0.394848
O     2.483053  1.621424  0.814461
H     2.797294  1.889767 -0.062670
H     1.692582  1.062472  0.674813
O     1.689058 -6.219585 -1.246957
H     2.409303 -5.666830 -0.892279
H     1.797816 -6.152398 -2.224654
O    -0.225762 -5.609833  0.347200
H    -0.750225 -6.390469  0.566261
H     0.435404 -5.873227 -0.385513
O     1.956280 -4.733618  2.040043
H     2.116644 -3.852944  1.655635
H     1.161661 -5.095523  1.601004
O    -9.706528  3.060387 -2.440442
O    -7.600932 -3.713799  1.268913
O    -9.064587  2.250421  2.502152
O     6.859650  1.435479  0.180313
O     5.891904 -3.542077  2.197659
O     3.252120  4.759632 -5.024896
O    -1.622276  4.966643  5.918249
H   -10.097054  3.961235 -0.645739
H    -7.765512  1.343849 -1.892501
H    -6.817004  1.343407  0.612501
H    -7.959517  0.014273  0.870238
H    -9.527754 -4.058327  0.756909
H    -7.773187  2.002546  5.492915
H    -7.923269  3.507747  3.591389
H    -9.517745  1.884926  5.263571
H     4.016630  3.081647  4.649817
H     5.191436  4.096365  3.808905
H     3.756782  3.492872  2.926887
H     7.507036 -0.388075  0.750967
H     7.845184 -4.110314  2.041563
H     4.455068 -2.068313 -1.979257
H     5.163516 -0.795039 -4.339615
H     5.343470  0.187670 -2.886356
H     3.569981  5.954797 -6.645645
H     1.254913  7.446494 -1.135424
H    -2.608942  4.109475  3.008079
H    -3.441301  4.243598  5.417416
H     7.763281 -0.102087  5.083636
H     7.162050 -2.464618  5.792563
H     7.675194 -2.112702  7.438441
H     8.355339  0.221376  6.712212
H     9.168429 -0.997452  5.719616

224
Structure 8     el energy= -6044.62963515
C     3.633153  5.403805 -5.999540
C     1.432649  6.326153 -1.634597
C    -1.969124  4.162047  3.509044
C    -2.408065  4.846746  4.784206
C    -9.646061  3.074387 -1.468314
C    -8.331910  1.056214 -1.058750
C    -7.384200  0.575636  0.068214
C    -8.470002 -3.947883  0.765321
C    -8.574414  2.080419  4.636160
C    -8.519747  2.848003  3.310356
C     4.478288  3.587212  3.409127
C     6.727042  0.563434  0.789306
C     6.776479 -4.008543  2.031004
C     5.270086 -2.778994 -2.155978
C     5.851983 -0.690095 -3.532673
C     8.166956 -0.040480  5.984812
C     7.235479 -1.075049  6.622687
N     4.302811  6.438827 -5.457277
C     4.421196  6.576262 -4.010076
C     3.052652  6.933527 -3.399724
O     2.384599  7.863988 -3.828851
H     5.117547  7.395627 -3.803826
H     4.458997  7.252001 -6.035406
H     4.843229  5.647706 -3.609153
N     2.668218  6.128891 -2.376625
C     1.738715  6.027238 -0.171399
O     2.564381  5.186558  0.178829
C     0.257774  5.454354 -2.183759
C     0.570466  3.997500 -2.290408
N     1.320260  3.437822 -3.314884
C     0.283930  2.943972 -1.450915
C     1.447701  2.107008 -3.041279
N     0.835057  1.774255 -1.922004
H     3.262558  5.368326 -2.075623
H    -0.610143  5.584188 -1.525667
H    -0.006204  5.877551 -3.162286
H     1.741546  3.921018 -4.101742
H    -0.289162  2.966513 -0.532262
H     1.992062  1.422129 -3.680258
N     1.027681  6.783609  0.713626
C     0.795283  6.274439  2.045187
C    -0.490012  5.431818  2.043469
O    -1.278450  5.470900  1.109589
H     0.686672  7.104301  2.756562
H     0.232407  7.270296  0.318577
H     1.661433  5.677797  2.343683
N    -0.663082  4.675748  3.160549
H    -0.083837  4.905741  3.960326
C    -9.443395 -0.008840 -1.264757
O   -10.262584 -0.223139 -0.380319
C    -6.317882 -0.419632 -0.450709
O    -6.721854 -1.266683 -1.313933
O    -5.142807 -0.347225 -0.021912
N    -9.453612 -0.681922 -2.451441
C   -10.356977 -1.798962 -2.662021
C    -9.985577 -3.137083 -1.985236
O   -10.783774 -4.065470 -1.974578
H   -10.456798 -1.982956 -3.737946
H    -8.657122 -0.570729 -3.060868
H   -11.345085 -1.527602 -2.279855
N    -8.734255 -3.192320 -1.454381
C    -8.254618 -4.334574 -0.688179
H    -8.134265 -2.362933 -1.446174
H    -8.866676 -5.204440 -0.951826
H    -7.195513 -4.508745 -0.901542
C    -8.411947  0.562720  4.393611
C    -7.042249  0.226516  3.872631
N    -6.716482 -0.960829  3.231984
C    -5.865005  0.942060  3.876997
C    -5.403462 -0.893493  2.877941
N    -4.849718  0.241791  3.257775
H    -8.626446  0.020773  5.326928
H    -9.176894  0.255834  3.667916
H    -7.333101 -1.722541  2.964028
H    -5.687727  1.924674  4.298618
H    -4.922857 -1.677527  2.309735
C    -1.965315  2.631724  3.861819
C    -1.417412  1.760786  2.785790
N    -2.191587  0.967272  1.960874
C    -0.126515  1.586241  2.348299
C    -1.353819  0.357849  1.081152
N    -0.092857  0.711669  1.289028
H    -1.365462  2.507212  4.774878
H    -2.987477  2.323358  4.115340
H    -3.184964  0.762938  2.116794
H     0.778260  2.054364  2.714520
H    -1.706445 -0.318812  0.314113
H     0.289207 -2.367256 -0.075842
C     5.328905  2.358435  3.129429
O     6.332238  2.104307  3.792511
N     4.903389  1.573893  2.099852
C     5.609925  0.346211  1.806760
C     4.642093 -0.727179  1.280425
C     3.619014 -1.081182  2.356311
O     3.858880 -0.955724  3.560194
N     2.438172 -1.583204  1.913560
H     3.983240  1.699200  1.659532
H     6.074093 -0.021221  2.729981
H     4.121339 -0.366837  0.388929
H     5.191513 -1.639260  1.025244
H     1.677089 -1.581222  2.582690
H     2.149486 -1.458998  0.941894
N     6.609319 -5.032909  1.160768
C     5.296255 -5.379319  0.637956
C     4.785549 -4.438645 -0.455014
O     3.602301 -4.492679 -0.794988
H     7.422708 -5.556931  0.869400
H     4.545450 -5.367150  1.436420
H     5.332439 -6.393240  0.225329
N     5.662895 -3.565076 -0.994536
C     4.855449 -3.753058 -3.288451
O     5.312501 -4.899083 -3.349120
C     7.046913  0.006396 -4.206716
O     8.037646 -0.634255 -4.547615
N     6.910983  1.335548 -4.431865
H     6.647342 -3.710823 -0.825234
H     7.707171  1.791993 -4.854519
H     6.173012  1.932721 -4.043208
N     3.969340 -3.262071 -4.190018
C     3.522581 -4.111808 -5.287636
C     2.340245 -5.029974 -4.908955
O     2.442942 -5.509333 -3.559501
H     3.384789 -2.471081 -3.898147
H     4.381641 -4.716982 -5.592003
H     1.388367 -4.490904 -4.954255
H     2.288870 -5.873314 -5.613188
H     3.386991 -5.656714 -3.361294
H     3.234936 -3.479215 -6.135801
H     1.507351 -4.144375 -2.730296
C     5.846937 -0.500857  6.958004
C     4.762930 -1.571672  7.155701
N     4.502210 -2.238052  5.876764
C     3.804299 -3.359803  5.691438
N     3.125586 -3.927455  6.716211
N     3.836725 -3.971030  4.502871
H     5.895819  0.111085  7.868705
H     5.524596  0.176714  6.153594
H     5.084108 -2.327520  7.885693
H     3.841705 -1.101853  7.537527
H     4.607631 -1.676097  5.025667
H     2.686521 -4.824435  6.577328
H     2.812249 -3.365311  7.491803
H     3.021643 -4.429541  4.070698
H     4.493995 -3.606067  3.816217
P     1.062254 -2.031506 -2.135431
O     0.723436 -3.563538 -2.607600
O     1.172694 -2.050149 -0.544458
O     2.263353 -1.443896 -2.840635
O    -0.370991 -1.322624 -2.342237
C    -1.182047 -1.430874 -3.522695
C    -2.637455 -1.432296 -3.065819
O    -3.424859 -1.669501 -4.229547
C    -2.980189 -2.553212 -2.047817
O    -3.107038 -2.100661 -0.709806
C    -4.271665 -3.220437 -2.659299
O    -5.288217 -3.497312 -1.742901
C    -4.655066 -2.242594 -3.791082
H    -5.750692 -2.650835 -1.518135
H    -5.334120 -1.468844 -3.399921
H    -5.121882 -2.726496 -4.655588
H    -2.168296 -3.287664 -2.014970
H    -3.901770 -1.520125 -0.556321
H    -3.972206 -4.180318 -3.100828
H    -0.967423 -0.580690 -4.179938
H    -0.969967 -2.366762 -4.052555
H    -2.891287 -0.459384 -2.611337
N    -8.948434  2.296045 -0.610468
H    -9.134256  2.394857  0.380983
C     6.368413 -1.800113 -2.598881
H     6.799145 -1.334245 -1.700588
H     7.182048 -2.327836 -3.110997
O     5.058718  3.278948 -3.479045
H     4.306320  3.444963 -4.067540
H     4.719131  3.191615 -2.560034
O     4.294743  3.112679 -0.880888
H     5.038227  2.787382 -0.344534
H     3.778429  3.758345 -0.367883
O    -0.873758 -2.906741  0.645330
H    -0.786945 -3.879688  0.726904
H    -1.749534 -2.656532  0.262567
O     2.535182  1.369613  0.594133
H     2.641165  1.729790 -0.298187
H     1.614346  1.019305  0.645954
O     1.594186 -6.371897 -0.891685
H     2.358981 -5.783711 -0.724601
H     1.453526 -6.328226 -1.850242
O    -0.026163 -5.510354  0.983626
H    -0.606829 -6.224765  1.274870
H     0.479194 -5.845382  0.184178
O     2.173320 -4.661640  2.465593
H     2.299631 -3.796115  2.040253
H     1.362174 -5.043994  2.060959
O    -9.694217  2.925610 -2.678565
O    -7.604147 -3.571590  1.531626
O    -9.193460  2.533960  2.356870
O     6.790377  1.503360  0.030110
O     5.871061 -3.333236  2.498693
O     3.186980  4.443312 -5.374463
O    -1.665117  5.491769  5.488944
H   -10.159442  3.912309 -0.948031
H    -7.788229  1.255847 -1.986539
H    -6.872333  1.432010  0.518551
H    -7.985452  0.091637  0.847054
H    -9.541274 -3.921526  1.067925
H    -7.816301  2.463785  5.329448
H    -7.848764  3.734578  3.262527
H    -9.558772  2.274089  5.085847
H     5.141561  4.444478  3.564197
H     3.770656  3.813367  2.602802
H     3.919482  3.432356  4.341224
H     7.500021 -0.239380  0.758217
H     7.837036 -3.839134  2.300056
H     4.375859 -2.208921 -1.876389
H     5.248393 -1.124820 -4.337912
H     5.213385  0.022518 -2.997130
H     3.525224  5.479713 -7.097422
H     1.157665  7.380493 -1.753244
H    -2.655204  4.357763  2.679184
H    -3.462253  4.660797  5.090337
H     7.720703  0.401684  5.085864
H     7.111723 -1.917112  5.925406
H     7.688641 -1.497850  7.531794
H     8.377058  0.786161  6.677232
H     9.129462 -0.492816  5.712935

224
Structure 8'     el energy= -6044.63714863
C     3.682725  4.941297 -6.295824
C     1.462747  6.174472 -2.018476
C    -1.962656  4.385278  3.251708
C    -2.407614  5.159810  4.472451
C    -9.617557  2.943164 -1.669377
C    -8.306155  0.959581 -1.110063
C    -7.363536  0.561130  0.052613
C    -8.454101 -3.900582  1.067784
C    -8.573854  2.389672  4.495133
C    -8.513307  3.061039  3.118190
C     4.484593  3.804776  3.222693
C     6.744018  0.600681  0.837040
C     6.786338 -3.870317  2.403899
C     5.299562 -2.944764 -1.867531
C     5.888187 -0.959598 -3.387515
C     8.160275  0.371299  6.068875
C     7.225632 -0.614748  6.775271
N     4.366882  5.999597 -5.820006
C     4.468338  6.232660 -4.384161
C     3.090928  6.629059 -3.818906
O     2.413982  7.503916 -4.341559
H     5.163618  7.063248 -4.223792
H     4.527559  6.774040 -6.447943
H     4.883756  5.332866 -3.916222
N     2.709432  5.924194 -2.724614
C     1.751565  5.988410 -0.532891
O     2.574299  5.179282 -0.110466
C     0.295576  5.262476 -2.517101
C     0.628781  3.807285 -2.516293
N     1.357116  3.177846 -3.515193
C     0.420306  2.831915 -1.567998
C     1.553793  1.887213 -3.121727
N     1.003642  1.644672 -1.947591
H     3.308453  5.201722 -2.347291
H    -0.578801  5.432427 -1.876530
H     0.037970  5.613782 -3.525027
H     1.741358  3.599383 -4.354319
H    -0.114116  2.922539 -0.630529
H     2.091046  1.159154 -3.717233
N     1.030177  6.809918  0.284222
C     0.791084  6.404082  1.649723
C    -0.488138  5.555324  1.704980
O    -1.278438  5.530433  0.772244
H     0.670524  7.285877  2.293524
H     0.234855  7.258727 -0.153439
H     1.659360  5.839344  1.999611
N    -0.656364  4.870998  2.868826
H    -0.074921  5.152676  3.650199
C    -9.415813 -0.120431 -1.232398
O   -10.220203 -0.281542 -0.323330
C    -6.296695 -0.469601 -0.376983
O    -6.710821 -1.432350 -1.099179
O    -5.106640 -0.311424 -0.014159
N    -9.439979 -0.872929 -2.369405
C   -10.352167 -1.995574 -2.500089
C    -9.987914 -3.287130 -1.733325
O   -10.792275 -4.207269 -1.660504
H   -10.454154 -2.252576 -3.560592
H    -8.680253 -0.773210 -3.025459
H   -11.338682 -1.693543 -2.136680
N    -8.736428 -3.312892 -1.201878
C    -8.260536 -4.398003 -0.355605
H    -8.136412 -2.484380 -1.241634
H    -8.885597 -5.278107 -0.544828
H    -7.206329 -4.603412 -0.566865
C    -8.414475  0.858205  4.361107
C    -7.044846  0.484823  3.865282
N    -6.717785 -0.744638  3.310788
C    -5.869291  1.201484  3.815061
C    -5.405614 -0.699693  2.949133
N    -4.854190  0.461357  3.244575
H    -8.629656  0.384014  5.330397
H    -9.179657  0.501926  3.658595
H    -7.332196 -1.526157  3.101622
H    -5.693555  2.212798  4.163011
H    -4.923904 -1.521930  2.438493
C    -1.965801  2.886266  3.722596
C    -1.412192  1.929523  2.726314
N    -2.181909  1.095408  1.938060
C    -0.115014  1.699250  2.338146
C    -1.335102  0.409392  1.126076
N    -0.072597  0.752407  1.342976
H    -1.373728  2.831429  4.647395
H    -2.991371  2.603130  3.991477
H    -3.180884  0.914727  2.086070
H     0.789075  2.174563  2.696999
H    -1.684070 -0.309395  0.396522
H     0.197463 -2.334403 -0.122244
C     5.299809  2.530393  3.036509
O     6.274605  2.286153  3.745873
N     4.888324  1.700835  2.036018
C     5.584188  0.449478  1.820594
C     4.637193 -0.637250  1.283926
C     3.561207 -0.980980  2.310105
O     3.726259 -0.805930  3.521231
N     2.429947 -1.543319  1.817732
H     3.979001  1.812884  1.568421
H     6.005496  0.109606  2.774409
H     4.162309 -0.304097  0.357186
H     5.206679 -1.550175  1.079184
H     1.631167 -1.562973  2.440754
H     2.188705 -1.469667  0.829870
N     6.652265 -4.974247  1.632803
C     5.351660 -5.338348  1.092264
C     4.828893 -4.343070  0.054365
O     3.614958 -4.201448 -0.097947
H     7.462728 -5.550615  1.456329
H     4.592209 -5.402896  1.879271
H     5.434321 -6.320028  0.612210
N     5.736968 -3.651490 -0.666567
C     4.842685 -4.004318 -2.899983
O     5.373577 -5.126367 -2.914849
C     7.065979 -0.347630 -4.165209
O     8.029016 -1.034924 -4.494452
N     6.944494  0.962895 -4.484649
H     6.698338 -3.962129 -0.639134
H     7.724007  1.369447 -4.982326
H     6.220301  1.597119 -4.128972
N     3.879919 -3.628375 -3.762137
C     3.504906 -4.494139 -4.878677
C     2.502577 -5.595743 -4.516380
O     2.930211 -6.391621 -3.400304
H     3.296623 -2.804915 -3.552629
H     4.423703 -4.942902 -5.274841
H     1.535804 -5.152670 -4.252063
H     2.355633 -6.242247 -5.395111
H     3.890969 -6.244505 -3.273014
H     3.071211 -3.865350 -5.665137
H     0.811180 -4.253277 -2.095699
C     5.805938 -0.039848  6.953746
C     4.709394 -1.093494  7.174179
N     4.477663 -1.845880  5.935864
C     3.740359 -2.954690  5.824346
N     3.044335 -3.426803  6.885986
N     3.755795 -3.650432  4.683728
H     5.784427  0.653504  7.805372
H     5.539619  0.561319  6.071807
H     4.998395 -1.802091  7.962577
H     3.779899 -0.593414  7.493202
H     4.587270 -1.341726  5.049826
H     2.557663 -4.305915  6.800628
H     2.743173 -2.795620  7.611825
H     2.940523 -4.146519  4.303003
H     4.407665 -3.339272  3.966352
P     0.876635 -2.027351 -2.237681
O     0.392891 -3.531262 -2.647378
O     1.041672 -2.029541 -0.644692
O     2.128217 -1.574567 -2.957615
O    -0.460189 -1.156710 -2.493848
C    -1.374618 -1.397583 -3.580411
C    -2.792771 -1.468135 -3.019241
O    -3.627863 -1.793004 -4.128789
C    -3.009481 -2.570299 -1.948652
O    -3.110460 -2.077203 -0.622442
C    -4.278923 -3.349635 -2.467340
O    -5.229454 -3.652212 -1.488250
C    -4.784726 -2.450986 -3.617419
H    -5.707824 -2.818431 -1.255535
H    -5.512452 -1.723315 -3.226672
H    -5.240527 -3.006652 -4.444155
H    -2.148656 -3.245772 -1.928737
H    -3.901180 -1.485346 -0.473220
H    -3.937306 -4.307460 -2.881783
H    -1.274767 -0.573846 -4.295597
H    -1.144940 -2.342733 -4.083321
H    -3.078461 -0.496096 -2.582255
N    -8.921157  2.229815 -0.755929
H    -9.100102  2.406846  0.225980
C     6.407926 -2.034342 -2.420360
H     6.900847 -1.541661 -1.570123
H     7.174168 -2.623474 -2.938633
O     5.108122  2.971017 -3.645227
H     4.345194  3.106042 -4.227885
H     4.789129  2.981417 -2.714945
O     4.387707  3.078622 -1.030670
H     5.106905  2.781840 -0.448425
H     3.807550  3.690862 -0.547843
O    -0.916485 -2.894571  0.704490
H    -0.817960 -3.860400  0.811899
H    -1.812228 -2.659820  0.352874
O     2.526867  1.425528  0.565003
H     2.545183  1.657088 -0.375635
H     1.630930  1.039362  0.710827
O     1.561114 -5.474537 -1.272338
H     2.303797 -5.020515 -0.818489
H     1.983606 -6.005052 -1.998851
O     0.054429 -5.532199  0.962686
H    -0.532198 -6.285118  1.109129
H     0.519493 -5.678743  0.101320
O     2.138519 -4.606992  2.674374
H     2.388534 -3.870924  2.091453
H     1.381098 -5.039078  2.228195
O    -9.670175  2.700134 -2.864200
O    -7.574540 -3.497853  1.804092
O    -9.178075  2.676550  2.184408
O     6.856117  1.504480  0.041094
O     5.862889 -3.140238  2.734517
O     3.224792  4.029294 -5.610285
O    -1.668017  5.853883  5.132592
H   -10.125393  3.821380 -1.214530
H    -7.760793  1.088907 -2.049785
H    -6.852585  1.449529  0.436918
H    -7.973304  0.140707  0.860760
H    -9.523152 -3.819979  1.368922
H    -7.816549  2.819804  5.161328
H    -7.846495  3.945732  3.012579
H    -9.558694  2.617577  4.927407
H     5.175195  4.652555  3.283432
H     3.764432  3.978377  2.414565
H     3.948317  3.750037  4.178504
H     7.497531 -0.220661  0.869790
H     7.829563 -3.683822  2.722872
H     4.431537 -2.338124 -1.586851
H     5.216784 -1.409606 -4.129988
H     5.309627 -0.190039 -2.862181
H     3.576643  4.947571 -7.396573
H     1.188248  7.216628 -2.218937
H    -2.646117  4.518184  2.407396
H    -3.463312  4.995638  4.786015
H     7.752482  0.685591  5.100947
H     7.163272 -1.537709  6.178836
H     7.633036 -0.909493  7.753385
H     8.300035  1.282868  6.665721
H     9.152256 -0.070338  5.907225

224
Structure 9     el energy= -6044.64992336
C     3.578057  6.279929 -5.242941
C     1.406355  6.517219 -0.773812
C    -1.957621  3.582518  3.999377
C    -2.388656  4.062599  5.367331
C    -9.667138  3.253888 -1.035304
C    -8.347780  1.199771 -0.948727
C    -7.391916  0.554082  0.085000
C    -8.467550 -4.025192  0.087320
C    -8.552588  1.338064  4.837370
C    -8.507928  2.299974  3.644621
C     4.489615  3.044059  3.770136
C     6.723973  0.462719  0.702897
C     6.787268 -4.245472  1.228523
C     5.250890 -2.391837 -2.710557
C     5.820861 -0.115205 -3.754256
C     8.200067 -0.927504  5.734761
C     7.274215 -2.049703  6.212604
N     4.235754  7.230179 -4.549016
C     4.383270  7.134387 -3.100432
C     3.038933  7.408982 -2.400384
O     2.424769  8.449976 -2.584093
H     5.093448  7.904291 -2.782178
H     4.397874  8.120609 -4.996960
H     4.801846  6.150471 -2.860947
N     2.607675  6.405973 -1.587789
C     1.742170  5.999870  0.620385
O     2.605775  5.152402  0.836838
C     0.176389  5.824853 -1.428990
C     0.376834  4.378341 -1.724787
N     1.172031  3.879178 -2.747579
C    -0.074833  3.265656 -1.056092
C     1.156346  2.516023 -2.639240
N     0.415923  2.115403 -1.624137
H     3.164809  5.570515 -1.478269
H    -0.686594  5.925902 -0.759235
H    -0.048093  6.400626 -2.337373
H     1.655444  4.416683 -3.460228
H    -0.729190  3.243801 -0.192724
H     1.703191  1.854615 -3.300751
N     1.012747  6.587134  1.612239
C     0.808963  5.886976  2.858509
C    -0.504675  5.100161  2.769379
O    -1.341421  5.348710  1.913760
H     0.751090  6.597024  3.695146
H     0.200220  7.106438  1.302155
H     1.663139  5.225530  3.027421
N    -0.646879  4.123625  3.710728
H    -0.027630  4.172258  4.512045
C    -9.462273  0.182323 -1.311563
O   -10.297611 -0.143427 -0.477705
C    -6.339046 -0.373240 -0.563278
O    -6.692674 -0.999472 -1.614549
O    -5.208392 -0.457747 -0.028458
N    -9.451352 -0.322124 -2.579560
C   -10.343233 -1.404355 -2.954311
C    -9.954731 -2.823374 -2.484379
O   -10.748649 -3.749117 -2.590716
H   -10.444887 -1.426903 -4.045618
H    -8.632630 -0.144045 -3.142520
H   -11.332070 -1.203134 -2.533393
N    -8.692378 -2.948882 -1.990325
C    -8.202959 -4.188373 -1.398075
H    -8.095293 -2.126186 -1.873222
H    -8.788182 -5.019130 -1.807104
H    -7.135382 -4.303925 -1.606476
C    -8.477019 -0.135079  4.382891
C    -7.119485 -0.474128  3.832952
N    -6.847583 -1.554288  3.004216
C    -5.903110  0.150812  3.985965
C    -5.526880 -1.519945  2.691321
N    -4.917774 -0.504025  3.276418
H    -8.734947 -0.789309  5.228808
H    -9.244794 -0.294128  3.614760
H    -7.493766 -2.224841  2.595527
H    -5.676675  1.034004  4.571055
H    -5.076804 -2.226583  2.008204
C    -1.965300  2.021652  4.054968
C    -1.609868  1.319627  2.778486
N    -2.484190  0.432985  2.162235
C    -0.459960  1.308473  2.029651
C    -1.891013 -0.097761  1.088536
N    -0.670086  0.426376  0.992288
H    -1.271880  1.714206  4.851297
H    -2.960325  1.686340  4.375203
H    -3.418887  0.131962  2.535546
H     0.482906  1.828908  2.118750
H    -2.313328 -0.829113  0.404390
H     0.041037  0.134303  0.302423
C     5.381869  1.898067  3.322791
O     6.409864  1.597143  3.923189
N     4.944407  1.245052  2.211878
C     5.654697  0.089660  1.720179
C     4.665734 -0.910484  1.101283
C     3.806323 -1.539874  2.196785
O     4.226553 -1.605019  3.358218
N     2.625441 -2.059383  1.801421
H     4.015078  1.435414  1.810699
H     6.159623 -0.401149  2.561393
H     4.037490 -0.430066  0.345618
H     5.203626 -1.730292  0.613198
H     2.008936 -2.400399  2.528837
H     2.172666 -1.706413  0.938514
N     6.796636 -5.110973  0.186524
C     5.542211 -5.463394 -0.463538
C     4.925551 -4.286112 -1.219932
O     3.695288 -4.196649 -1.297464
H     7.658157 -5.574831 -0.063776
H     4.797901 -5.790534  0.271943
H     5.724050 -6.279673 -1.171482
N     5.762878 -3.391374 -1.776792
C     4.572378 -3.134465 -3.891138
O     5.021146 -4.218528 -4.287589
C     6.968805  0.672581 -4.404473
O     7.916057  0.095943 -4.930136
N     6.842912  2.022809 -4.384957
H     6.745943 -3.620307 -1.819598
H     7.601819  2.543489 -4.801163
H     6.133095  2.546292 -3.865028
N     3.493254 -2.525390 -4.414748
C     2.752603 -3.128038 -5.522188
C     1.773993 -4.222516 -5.085204
O     2.417920 -5.338645 -4.466627
H     3.034584 -1.758763 -3.893913
H     3.475873 -3.536854 -6.238171
H     1.050251 -3.808980 -4.369986
H     1.219972 -4.570191 -5.971460
H     3.384389 -5.207008 -4.512050
H     2.193550 -2.329591 -6.024145
H     2.183227 -3.218214 -1.726645
C     5.928993 -1.572063  6.782908
C     4.887748 -2.700986  6.907714
N     4.499380 -3.144858  5.566957
C     4.031254 -4.332588  5.186545
N     3.546102 -5.213421  6.095062
N     4.102409 -4.680370  3.896509
H     6.068771 -1.120794  7.774584
H     5.513891 -0.781902  6.140226
H     5.300864 -3.558220  7.456754
H     4.006851 -2.339650  7.461101
H     4.513636 -2.450451  4.809264
H     3.277895 -6.135263  5.786009
H     3.157690 -4.879486  6.963246
H     3.374425 -5.195841  3.378287
H     4.658204 -4.083017  3.288739
P     1.277410 -1.187399 -1.729842
O     1.285913 -2.835957 -1.739370
O     1.554104 -0.679585 -0.289350
O     2.158229 -0.646633 -2.858425
O    -0.324646 -0.941169 -1.924115
C    -0.954170 -1.077616 -3.199614
C    -2.456160 -1.168290 -2.967269
O    -3.049636 -1.294129 -4.257809
C    -2.917510 -2.402330 -2.143980
O    -3.212974 -2.129894 -0.787392
C    -4.137554 -2.960681 -2.977524
O    -5.287257 -3.237874 -2.231335
C    -4.330764 -1.883639 -4.066945
H    -5.731099 -2.388969 -1.984797
H    -5.061056 -1.134593 -3.717326
H    -4.662916 -2.281116 -5.031971
H    -2.111771 -3.144948 -2.114184
H    -4.047965 -1.601476 -0.668947
H    -3.830963 -3.905767 -3.443018
H    -0.710488 -0.213980 -3.829832
H    -0.615873 -1.993726 -3.703378
H    -2.813820 -0.253954 -2.461817
N    -8.952665  2.360725 -0.315183
H    -9.118503  2.312718  0.682525
C     6.360330 -1.427423 -3.159943
H     6.983719 -1.189055 -2.285091
H     7.016173 -1.903297 -3.898166
O     5.020564  3.802227 -3.045184
H     4.260829  4.040339 -3.599423
H     4.698909  3.576451 -2.146395
O     4.357298  3.311943 -0.419082
H     5.135074  2.880108 -0.017819
H     4.035402  4.026303  0.158444
O    -1.257771 -3.293995  1.101115
H    -0.671975 -3.916609  0.637224
H    -1.966304 -3.063682  0.476665
O     2.501041  1.625635  0.849006
H     2.845924  2.252947  0.188635
H     2.151145  0.859707  0.338686
O     1.817847 -6.210501 -1.868628
H     2.568258 -5.692918 -1.532263
H     1.797678 -5.993442 -2.824077
O     0.336065 -5.606541  0.236031
H    -0.346315 -6.268861  0.401703
H     0.725553 -5.797484 -0.663351
O     2.602998 -5.289773  1.705824
H     2.812970 -4.416322  1.339680
H     1.738275 -5.530037  1.288255
O    -9.740884  3.284581 -2.252786
O    -7.640951 -3.709931  0.923034
O    -9.090246  2.076016  2.610590
O     6.770914  1.516646  0.107274
O     5.777070 -3.717922  1.668368
O     3.142015  5.234296 -4.762401
O    -1.645691  4.611485  6.146700
H   -10.169182  4.005627 -0.387187
H    -7.806916  1.532444 -1.839165
H    -6.864049  1.334862  0.642173
H    -7.988294 -0.020943  0.804137
H    -9.543423 -4.098628  0.363202
H    -7.761293  1.588863  5.554157
H    -7.947017  3.251280  3.785826
H    -9.509641  1.518093  5.350787
H     5.118914  3.902076  4.029223
H     3.758501  3.340105  3.009376
H     3.953242  2.746561  4.680721
H     7.482750 -0.328179  0.501987
H     7.791944 -4.063600  1.656805
H     4.478351 -1.816965 -2.185741
H     5.084645 -0.334033 -4.539124
H     5.301132  0.483974 -2.996510
H     3.466662  6.516828 -6.316947
H     1.186093  7.590169 -0.713324
H    -2.648819  3.935396  3.226162
H    -3.441141  3.830996  5.646930
H     7.711647 -0.293257  4.984644
H     7.072348 -2.717820  5.361716
H     7.784879 -2.669475  6.965816
H     8.499983 -0.273662  6.565298
H     9.117231 -1.342551  5.297507

224
Structure 10     el energy= -6044.63709681
C     3.663061  5.421586 -5.910763
C     1.395616  6.322930 -1.575825
C    -2.083679  4.133961  3.504998
C    -2.542490  4.812598  4.776432
C    -9.683155  3.067292 -1.594340
C    -8.374770  1.047599 -1.174107
C    -7.444144  0.562083 -0.035060
C    -8.538966 -3.964948  0.624308
C    -8.704793  2.045205  4.521068
C    -8.630153  2.819041  3.199821
C     4.364621  3.561434  3.501183
C     6.654301  0.550564  0.902097
C     6.686343 -4.027204  2.123087
C     5.243746 -2.778326 -2.080627
C     5.846078 -0.683251 -3.438582
C     8.014736 -0.077168  6.116201
C     7.073884 -1.114884  6.734863
N     4.291986  6.497088 -5.413878
C     4.345515  6.722650 -3.975712
C     2.925867  6.945124 -3.417867
O     2.142985  7.732914 -3.925433
H     4.935001  7.626988 -3.794713
H     4.562680  7.234686 -6.047653
H     4.853119  5.870401 -3.507774
N     2.635773  6.191240 -2.325079
C     1.742391  5.982953 -0.129022
O     2.603263  5.153421  0.152781
C     0.253118  5.430571 -2.151418
C     0.602631  3.980713 -2.245313
N     1.376913  3.424037 -3.261441
C     0.319940  2.953860 -1.384552
C     1.556858  2.118126 -3.013806
N     0.920994  1.821885 -1.882906
H     3.317658  5.547628 -1.945332
H    -0.631862  5.532333 -1.513908
H     0.006967  5.838103 -3.139554
H     1.812410  3.922252 -4.039935
H    -0.238759  2.942658 -0.461645
H     2.098412  1.400523 -3.618141
N     1.042303  6.686994  0.801227
C     0.825224  6.103209  2.104313
C    -0.446073  5.234651  2.051187
O    -1.102540  5.121915  1.023027
H     0.717167  6.890029  2.861836
H     0.245143  7.195715  0.440028
H     1.698513  5.496925  2.362105
N    -0.758088  4.648244  3.229401
H    -0.275900  4.981374  4.057946
C    -9.441806 -0.038495 -1.472658
O   -10.351880 -0.247902 -0.681881
C    -6.303034 -0.366284 -0.518076
O    -6.629016 -1.292873 -1.332965
O    -5.144110 -0.174862 -0.087391
N    -9.303702 -0.731961 -2.640889
C   -10.156568 -1.870287 -2.932472
C    -9.811999 -3.200862 -2.229184
O   -10.592627 -4.143262 -2.274254
H   -10.159791 -2.051246 -4.013815
H    -8.431598 -0.633498 -3.140062
H   -11.179153 -1.622481 -2.635182
N    -8.599577 -3.235420 -1.612726
C    -8.170558 -4.362642 -0.794187
H    -8.017188 -2.394043 -1.550332
H    -8.728904 -5.250983 -1.108950
H    -7.089235 -4.502058 -0.889863
C    -8.519847  0.528979  4.267809
C    -7.142433  0.199958  3.759631
N    -6.810228 -0.981704  3.111247
C    -5.962019  0.910059  3.792083
C    -5.490259 -0.917087  2.781348
N    -4.938530  0.212318  3.183370
H    -8.741608 -0.020824  5.194931
H    -9.275403  0.220840  3.532668
H    -7.425166 -1.740615  2.829265
H    -5.789276  1.886980  4.229291
H    -5.001297 -1.697476  2.213243
C    -2.118471  2.595238  3.801439
C    -1.534929  1.792828  2.691580
N    -2.261480  0.962720  1.862055
C    -0.252083  1.763082  2.203925
C    -1.407669  0.470388  0.926671
N    -0.178652  0.944875  1.101237
H    -1.559053  2.420066  4.731466
H    -3.153654  2.286749  3.991354
H    -3.240886  0.698947  2.016537
H     0.619527  2.288276  2.568483
H    -1.725647 -0.230096  0.161951
H     1.012052  0.875328 -1.441163
C     5.237044  2.337553  3.220178
O     6.250128  2.093562  3.871483
N     4.803463  1.555079  2.193908
C     5.478741  0.318584  1.861596
C     4.504701 -0.664501  1.180970
C     3.364570 -1.112589  2.108909
O     3.506638 -1.148343  3.338532
N     2.252074 -1.525068  1.470483
H     3.864263  1.697970  1.797899
H     5.874130 -0.146046  2.772840
H     4.089380 -0.228586  0.266739
H     5.053627 -1.568495  0.894084
H     1.400489 -1.764935  1.976239
H     2.094955 -1.280695  0.484311
N     6.476628 -5.067875  1.280896
C     5.155462 -5.331711  0.731207
C     4.692333 -4.290486 -0.283492
O     3.484350 -4.198214 -0.528445
H     7.237581 -5.706846  1.098874
H     4.388230 -5.373746  1.513737
H     5.171110 -6.302342  0.222749
N     5.621987 -3.518590 -0.882107
C     4.820295 -3.817462 -3.157502
O     5.317639 -4.953854 -3.136473
C     7.022335 -0.009352 -4.162304
O     7.982238 -0.664121 -4.554515
N     6.910133  1.328131 -4.374034
H     6.586012 -3.811117 -0.799333
H     7.700136  1.765863 -4.826881
H     6.217616  1.946577 -3.947144
N     3.915862 -3.411598 -4.062478
C     3.423569 -4.325188 -5.094146
C     2.342677 -5.287300 -4.592529
O     2.814412 -6.188154 -3.586265
H     3.356826 -2.554021 -3.912074
H     4.274820 -4.888617 -5.494941
H     1.505972 -4.712621 -4.174801
H     1.968736 -5.870746 -5.448634
H     3.770385 -6.037006 -3.458696
H     3.007945 -3.714282 -5.903634
H     2.120589 -3.379266 -1.445919
C     5.662263 -0.532659  6.958692
C     4.537342 -1.573421  7.062887
N     4.304009 -2.204690  5.760820
C     3.637564 -3.345863  5.557800
N     2.974131 -3.944235  6.578979
N     3.701594 -3.949156  4.370444
H     5.646272  0.075471  7.873460
H     5.419332  0.158120  6.137681
H     4.798070 -2.359768  7.784149
H     3.616064 -1.083325  7.418781
H     4.390451 -1.631118  4.915368
H     2.521551 -4.828219  6.399891
H     2.591087 -3.377726  7.320212
H     2.904405 -4.435804  3.931181
H     4.319876 -3.520793  3.684555
P     1.385216 -1.489317 -2.362073
O     1.323284 -3.069196 -1.917016
O     1.860089 -0.597755 -1.191488
O     2.132736 -1.312244 -3.691077
O    -0.215196 -1.153834 -2.516047
C    -1.035533 -1.872925 -3.447984
C    -2.477068 -1.832165 -2.955503
O    -3.248843 -2.448246 -3.985744
C    -2.757095 -2.625212 -1.646120
O    -2.904545 -1.825053 -0.491388
C    -4.026487 -3.490989 -2.012087
O    -5.039675 -3.491363 -1.044182
C    -4.448000 -2.922947 -3.383038
H    -5.560403 -2.653515 -1.121784
H    -5.167083 -2.101106 -3.235429
H    -4.887604 -3.666852 -4.056331
H    -1.906504 -3.281633 -1.426467
H    -3.770013 -1.344066 -0.469456
H    -3.704797 -4.533783 -2.130540
H    -0.960440 -1.412717 -4.441512
H    -0.710145 -2.918355 -3.519160
H    -2.794174 -0.784973 -2.803484
N    -9.043778  2.256188 -0.720455
H    -9.287476  2.322248  0.260749
C     6.363787 -1.839639 -2.563054
H     6.866253 -1.417234 -1.680899
H     7.121832 -2.392513 -3.129951
O     5.189661  3.460634 -3.366640
H     4.428397  3.584591 -3.953117
H     4.853963  3.289417 -2.457773
O     4.366981  2.992182 -0.807769
H     5.129201  2.618007 -0.319952
H     3.971800  3.707952 -0.281956
O    -0.446992 -2.811739  1.413522
H    -0.360775 -3.709617  1.044661
H    -1.192902 -2.399111  0.950321
O     2.436633  1.831272  0.830855
H     2.821675  1.938244 -0.051768
H     1.632032  1.267710  0.770426
O     1.831860 -6.419929 -0.975940
H     2.469154 -5.749118 -0.676906
H     1.939013 -6.432428 -1.950321
O     0.054580 -5.563616  0.761592
H    -0.679266 -6.166849  0.929540
H     0.564238 -5.908767 -0.026015
O     2.117302 -4.763049  2.343817
H     2.168186 -3.912807  1.878084
H     1.334303 -5.209346  1.943669
O    -9.639727  2.972827 -2.810185
O    -7.762867 -3.535240  1.455856
O    -9.338087  2.550398  2.256991
O     6.717050  1.470637  0.114386
O     5.826541 -3.236182  2.481261
O     3.164300  4.525885 -5.223591
O    -1.813860  5.463150  5.491677
H   -10.241646  3.877733 -1.077084
H    -7.805032  1.296544 -2.074878
H    -6.992491  1.426797  0.461171
H    -8.049620  0.026356  0.706895
H    -9.633076 -3.983000  0.830432
H    -7.962961  2.428969  5.231578
H    -7.904656  3.660970  3.141165
H    -9.700918  2.219227  4.950827
H     3.645013  3.759769  2.699095
H     3.819774  3.404895  4.441037
H     5.015665  4.430946  3.640600
H     7.457112 -0.218843  0.928333
H     7.736987 -3.952513  2.464767
H     4.372709 -2.169484 -1.813591
H     5.166640 -1.065176 -4.211108
H     5.272944  0.037187 -2.841487
H     3.631026  5.389890 -7.013944
H     1.067741  7.366006 -1.658582
H    -2.741582  4.362389  2.659645
H    -3.598577  4.620905  5.067665
H     7.611934  0.319053  5.176432
H     6.999643 -1.980053  6.059114
H     7.476453 -1.496846  7.684052
H     8.156596  0.780179  6.788333
H     9.005922 -0.506357  5.919271

224
Structure 11     el energy= -6044.63095683
C     3.705707  5.357012 -5.994374
C     1.437845  6.319155 -1.672745
C    -2.057859  4.205679  3.428762
C    -2.514744  4.901115  4.691783
C    -9.656734  3.117703 -1.666959
C    -8.358720  1.096609 -1.222021
C    -7.431765  0.619632 -0.076401
C    -8.549510 -3.894110  0.633591
C    -8.690264  2.161133  4.460931
C    -8.610331  2.919353  3.130962
C     4.387572  3.601640  3.439118
C     6.665402  0.549973  0.877460
C     6.673627 -4.013576  2.150940
C     5.241857 -2.806029 -2.068520
C     5.856003 -0.729606 -3.449719
C     8.016875 -0.024493  6.100036
C     7.070242 -1.050432  6.729426
N     4.327673  6.438027 -5.494163
C     4.413896  6.645386 -4.054055
C     3.013524  6.935868 -3.479147
O     2.282559  7.786188 -3.964744
H     5.052860  7.515542 -3.873111
H     4.502805  7.215613 -6.114116
H     4.885921  5.763605 -3.605628
N     2.677412  6.161677 -2.416019
C     1.771925  6.043714 -0.209402
O     2.645149  5.246616  0.126174
C     0.294483  5.390642 -2.199577
C     0.686537  3.954397 -2.336462
N     1.439530  3.461963 -3.392616
C     0.482411  2.875939 -1.509944
C     1.670667  2.149937 -3.169570
N     1.106066  1.764063 -2.035217
H     3.326122  5.473376 -2.058248
H    -0.559297  5.461680 -1.515730
H    -0.019197  5.801502 -3.167980
H     1.837083  3.986770 -4.167346
H    -0.061154  2.826651 -0.577773
H     2.229602  1.508566 -3.838813
N     1.029653  6.760503  0.679075
C     0.799556  6.225840  2.001762
C    -0.485566  5.379475  1.974033
O    -1.207626  5.347954  0.986075
H     0.693103  7.040065  2.730929
H     0.217864  7.218065  0.282441
H     1.665209  5.621575  2.287217
N    -0.735735  4.711241  3.127009
H    -0.209601  4.993529  3.947067
C    -9.427419  0.008574 -1.507146
O   -10.337333 -0.191249 -0.714055
C    -6.298703 -0.334697 -0.519776
O    -6.639574 -1.351535 -1.209370
O    -5.125713 -0.078934 -0.164832
N    -9.288446 -0.704079 -2.663604
C   -10.157121 -1.830514 -2.955259
C    -9.834232 -3.167033 -2.252258
O   -10.623419 -4.101178 -2.314799
H   -10.162786 -2.011433 -4.036478
H    -8.436253 -0.589712 -3.192038
H   -11.176340 -1.567739 -2.658503
N    -8.632121 -3.213126 -1.617487
C    -8.228393 -4.337721 -0.782719
H    -8.049987 -2.372946 -1.534000
H    -8.827644 -5.209516 -1.066562
H    -7.155228 -4.522544 -0.886636
C    -8.500865  0.641796  4.222439
C    -7.125101  0.305884  3.711928
N    -6.797058 -0.884533  3.076823
C    -5.943147  1.014217  3.729950
C    -5.477804 -0.826569  2.740458
N    -4.923270  0.307559  3.125277
H    -8.718609  0.101640  5.156178
H    -9.258869  0.324809  3.493548
H    -7.413549 -1.646453  2.806965
H    -5.767086  1.996630  4.153400
H    -4.992712 -1.615958  2.180246
C    -2.093394  2.672519  3.758377
C    -1.491962  1.843717  2.679450
N    -2.205561  1.024347  1.828056
C    -0.192753  1.780169  2.241837
C    -1.328082  0.507531  0.927816
N    -0.096500  0.952743  1.149425
H    -1.545609  2.518252  4.699037
H    -3.130518  2.367559  3.942721
H    -3.193219  0.778575  1.950754
H     0.675586  2.292165  2.633011
H    -1.634647 -0.188093  0.155234
H     1.371453  0.398561 -1.503508
C     5.231183  2.350017  3.204544
O     6.205142  2.079490  3.904236
N     4.824267  1.580454  2.158723
C     5.490182  0.336888  1.841804
C     4.506261 -0.647820  1.178778
C     3.376951 -1.083750  2.123363
O     3.527453 -1.107887  3.349520
N     2.254796 -1.514411  1.504576
H     3.907054  1.741362  1.718937
H     5.885532 -0.116330  2.758928
H     4.080176 -0.202757  0.274095
H     5.046371 -1.555739  0.887177
H     1.401404 -1.720820  2.023748
H     2.075118 -1.258398  0.534416
N     6.454917 -5.057709  1.314100
C     5.129228 -5.321756  0.777188
C     4.675647 -4.312820 -0.272235
O     3.474483 -4.262308 -0.564417
H     7.211668 -5.701633  1.131435
H     4.363298 -5.325594  1.562631
H     5.128619 -6.309942  0.303701
N     5.599563 -3.520962 -0.849086
C     4.868654 -3.873726 -3.136942
O     5.405864 -4.988753 -3.102794
C     7.045630 -0.074329 -4.172124
O     8.000722 -0.747329 -4.546299
N     6.945958  1.259347 -4.395871
H     6.569985 -3.772483 -0.720289
H     7.739535  1.687332 -4.851882
H     6.244011  1.884319 -3.988413
N     3.955906 -3.510141 -4.055440
C     3.509197 -4.452858 -5.080142
C     2.426919 -5.418090 -4.586373
O     2.851577 -6.219674 -3.483139
H     3.357843 -2.687063 -3.903489
H     4.382898 -5.013229 -5.432304
H     1.542245 -4.851820 -4.266103
H     2.128839 -6.068359 -5.424538
H     3.815604 -6.120488 -3.378162
H     3.114805 -3.873157 -5.922642
H     2.110637 -3.458251 -1.396627
C     5.667414 -0.452760  6.965174
C     4.536379 -1.484322  7.089333
N     4.296742 -2.131338  5.795802
C     3.626179 -3.271170  5.604836
N     2.953811 -3.851805  6.629433
N     3.694111 -3.891730  4.425245
H     5.666976  0.161239  7.876088
H     5.421872  0.234544  6.142069
H     4.794495 -2.262719  7.820117
H     3.618774 -0.984160  7.440130
H     4.399210 -1.571551  4.943991
H     2.502293 -4.738887  6.464161
H     2.575325 -3.275473  7.365348
H     2.895100 -4.374337  3.986590
H     4.319075 -3.476313  3.737829
P     1.197658 -1.658549 -2.356014
O     1.226801 -3.110616 -1.639010
O     1.646284 -0.607483 -1.243582
O     1.988670 -1.581990 -3.650286
O    -0.386451 -1.377028 -2.497403
C    -1.218881 -2.174510 -3.362751
C    -2.643661 -2.105405 -2.832335
O    -3.421795 -2.864067 -3.753790
C    -2.854802 -2.738967 -1.427611
O    -2.963789 -1.812466 -0.370709
C    -4.119239 -3.662500 -1.638035
O    -5.104289 -3.550816 -0.648563
C    -4.591694 -3.290453 -3.059217
H    -5.616942 -2.719219 -0.801898
H    -5.329532 -2.475627 -2.999880
H    -5.022307 -4.127537 -3.619215
H    -1.985957 -3.357452 -1.170433
H    -3.801707 -1.281189 -0.412259
H    -3.782884 -4.707391 -1.624743
H    -1.161415 -1.781708 -4.384516
H    -0.881583 -3.218530 -3.360063
H    -2.982899 -1.055208 -2.798577
N    -9.021775  2.313294 -0.783352
H    -9.255221  2.399108  0.199001
C     6.361824 -1.860711 -2.536255
H     6.833383 -1.414876 -1.648747
H     7.141445 -2.414899 -3.071736
O     5.200448  3.326696 -3.424227
H     4.444416  3.497770 -4.006178
H     4.870327  3.256156 -2.501114
O     4.407154  3.148556 -0.817968
H     5.138507  2.760166 -0.301066
H     3.999955  3.871741 -0.311123
O    -0.449778 -2.743433  1.535658
H    -0.377231 -3.631512  1.141574
H    -1.211267 -2.319387  1.110291
O     2.497587  1.796967  0.756602
H     2.741839  2.104978 -0.127266
H     1.621489  1.342711  0.721790
O     1.757755 -6.440485 -0.894053
H     2.422689 -5.796626 -0.595790
H     1.883157 -6.472349 -1.863466
O     0.011084 -5.491757  0.840120
H    -0.714479 -6.093136  1.046991
H     0.499348 -5.859684  0.051932
O     2.123778 -4.701833  2.374988
H     2.159425 -3.839748  1.929065
H     1.327266 -5.138300  1.991794
O    -9.620542  3.001926 -2.881253
O    -7.744800 -3.470838  1.439750
O    -9.322043  2.645763  2.192134
O     6.758074  1.486272  0.114318
O     5.818348 -3.217472  2.507631
O     3.273673  4.419650 -5.322958
O    -1.782197  5.551728  5.402756
H   -10.204669  3.941593 -1.160242
H    -7.787246  1.332988 -2.125800
H    -6.970457  1.491636  0.397486
H    -8.047611  0.110589  0.675435
H    -9.639726 -3.870937  0.862050
H    -7.951360  2.553217  5.169942
H    -7.875724  3.752182  3.060573
H    -9.688608  2.336059  4.884602
H     3.639230  3.763495  2.655408
H     3.884024  3.516853  4.410231
H     5.055633  4.468396  3.494367
H     7.439078 -0.250787  0.881509
H     7.725914 -3.942183  2.487803
H     4.353078 -2.207486 -1.839067
H     5.195526 -1.136706 -4.226602
H     5.272233  0.007932 -2.884546
H     3.622181  5.364980 -7.096107
H     1.111684  7.357700 -1.800220
H    -2.718744  4.419082  2.582404
H    -3.573549  4.720513  4.982471
H     7.608941  0.374151  5.163781
H     6.980672 -1.916142  6.056134
H     7.477253 -1.435456  7.675593
H     8.174244  0.832296  6.769388
H     9.001415 -0.465410  5.895517

228
TS-1-2     el energy= -6064.04610368
C     3.133840  7.276132 -4.016950
C     1.046463  6.585169  0.445041
C    -2.101017  2.674485  4.629048
C    -2.523208  2.872928  6.068004
C    -9.893386  2.961528 -0.278875
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228
TS-2-3     el energy= -6064.04058391
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228
TS-3-4     el energy= -6064.04191755
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224
TS-5-6     el energy= -6044.61029543
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224
TS-6-7     el energy= -6044.61020866
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224
TS-8-9     el energy= -6044.61665231
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224
TS-10-11     el energy= -6044.63091141
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H     8.999289 -0.489585  5.901061

224
TS-9-10     el energy= -6044.63529209
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H     9.121221 -0.973830  5.564433

224
TS-8-8'     el energy= -6044.62801633
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H     9.136305 -0.434651  5.732229

224
TS-9-11     el energy= -6044.62047187
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H     9.071497 -0.759842  5.649936

