56
1 monomer S0
C  	12.82389  	42.01839  	32.09512   
C  	13.58747  	42.75425  	33.02870   
H  	14.33607  	43.46916  	32.67834   
C  	13.36594  	42.62338  	34.37983   
H  	13.92094  	43.22731  	35.09593   
C  	12.41566  	41.69501  	34.89477   
C  	11.57862  	41.04574  	33.94549   
H  	10.78042  	40.39082  	34.29683   
C  	11.77974  	41.21061  	32.59952   
H  	11.14350  	40.65662  	31.91479   
C  	13.12028  	41.97317  	30.68611   
C  	12.31612  	41.41191  	36.28071   
C  	13.15721  	42.04534  	37.22557   
C  	11.39717  	40.43497  	36.72983   
C  	14.25086  	41.91855  	28.68663   
H  	14.46120  	42.92696  	28.30374   
H  	14.97274  	41.22273  	28.26141   
C  	12.80771  	41.50986  	28.45670   
H  	12.70641  	40.41787  	28.33674   
H  	12.34030  	42.00319  	27.59965   
C  	15.62773  	41.61512  	30.78338   
H  	16.39253  	42.07411  	30.13678   
H  	15.68225  	42.13721  	31.74558   
C  	15.95971  	40.12120  	31.00388   
C  	15.02805  	39.52248  	32.06009   
H  	15.32685  	38.48634  	32.27744   
H  	15.05812  	40.10327  	32.99263   
H  	13.98423  	39.49870  	31.72261   
C  	17.40842  	40.06179  	31.50191   
H  	18.11540  	40.39149  	30.72530   
H  	17.55552  	40.68837  	32.39433   
H  	17.67086  	39.03164  	31.77436   
C  	15.82943  	39.30446  	29.71416   
H  	16.49482  	39.67241  	28.91559   
H  	16.09056  	38.25569  	29.90924   
H  	14.79140  	39.30975  	29.34893   
C  	10.82950  	42.43055  	29.76877   
H  	10.24987  	41.88476  	29.00760   
H  	10.39701  	42.18997  	30.74488   
C  	10.69221  	43.95411  	29.57007   
C  	11.42219  	44.67432  	30.70114   
H  	11.12490  	45.73055  	30.73424   
H  	11.20131  	44.19721  	31.66262   
H  	12.51351  	44.63933  	30.56766   
C  	9.19493  	44.26285  	29.62714   
H  	8.65360  	43.74600  	28.81884   
H  	8.75567  	43.95590  	30.58780   
H  	9.01792  	45.34227  	29.51435   
C  	11.26365  	44.41685  	28.23308   
H  	10.84289  	43.82954  	27.40653   
H  	11.03145  	45.47749  	28.05722   
H  	12.35954  	44.33007  	28.22936   
N  	14.34735  	41.89253  	30.14636   
N  	12.18922  	41.92188  	29.71516   
N  	13.86781  	42.57911  	37.97592   
N  	10.62029  	39.63500  	37.05960   
56
1 monomer S1
C	12.81342  	41.99603  	32.08393       
C	13.56148  	42.77064  	33.01543       
H	14.28757  	43.50192  	32.65704       
C	13.36064  	42.60661  	34.37648       
H	13.93615  	43.18809  	35.09613       
C	12.40542  	41.69796  	34.87604       
C	11.55848  	41.04535  	33.94496       
H	10.75215  	40.40444  	34.30700       
C	11.75731  	41.19216  	32.59290       
H	11.12791  	40.63562  	31.90628       
C	13.11697  	41.96018  	30.67447       
C	12.31035  	41.38946  	36.29021       
C	13.16541  	41.98890  	37.23569       
C	11.38199  	40.43026  	36.73763       
C	14.25708  	41.98025  	28.67311       
H	14.34585  	42.99720  	28.26423       
H	15.04792  	41.36408  	28.24459       
C	12.85976  	41.42039  	28.44814       
H	12.87272  	40.32083  	28.34154       
H	12.35929  	41.84721  	27.57231       
C	15.63110  	41.66102  	30.76243       
H	16.41890  	42.09794  	30.12778       
H	15.69695  	42.17189  	31.73483       
C	15.94139  	40.15684  	30.98136       
C	15.00474  	39.56449  	32.03592       
H	15.29201  	38.52406  	32.25152       
H	15.04288  	40.14258  	32.97053       
H	13.96175  	39.55246  	31.69542       
C	17.38943  	40.07266  	31.47866       
H	18.09999  	40.39563  	30.70243       
H	17.54630  	40.69533  	32.37278       
H	17.63897  	39.03747  	31.74735       
C	15.79698  	39.35234  	29.68629       
H	16.47626  	39.70990  	28.89517       
H	16.02873  	38.29505  	29.87158       
H	14.76319  	39.39021  	29.31320       
C	10.83945  	42.32691  	29.68809       
H	10.28368  	41.80682  	28.89180       
H	10.35983  	42.07105  	30.64122       
C	10.69417  	43.85709  	29.53399       
C	11.33387  	44.54565  	30.73399       
H	10.98573  	45.58387  	30.79492       
H	11.06333  	44.02271  	31.65932       
H	12.43149  	44.55144  	30.67120       
C	9.19443  	44.15926  	29.52124       
H	8.68305  	43.62918  	28.70244       
H	8.72307  	43.86866  	30.47246       
H	9.02073  	45.23744  	29.38747       
C	11.34025  	44.36546  	28.25025       
H	10.96448  	43.80641  	27.38347       
H	11.12452  	45.43354  	28.09726       
H	12.43368  	44.26644  	28.30279       
N	14.37099  	41.99180  	30.12831       
N	12.18467  	41.79782  	29.68472       
N	13.89423  	42.49536  	37.99073       
N	10.58689  	39.64704  	37.07244       
112
1 H-dimer S0
 C        12.916409       41.918678       32.058941
 C         9.596339       36.498119       34.938251
 C        13.620953       42.705986       32.981827
 C         8.891798       35.710815       34.015366
 H        14.255187       43.341846       32.672333
 H         8.257564       35.074955       34.324860
 C        13.398958       42.562874       34.336174
 C         9.113792       35.853924       32.661018
 H        13.873504       43.120068       34.941883
 H         8.639245       35.296734       32.055309
 C        12.488707       41.614620       34.849037
 C        10.024044       36.802181       32.148155
 C        11.740816       40.879074       33.903145
 C        10.771936       37.537731       33.094044
 H        11.077840       40.269989       34.206612
 H        11.434909       38.146812       32.790581
 C        11.952652       41.026299       32.549248
 C        10.560095       37.390503       34.447948
 H        11.436729       40.514194       31.937653
 H        11.076020       37.902607       35.059540
 C        13.187928       41.934757       30.615820
 C         9.324822       36.482044       36.381374
 C        12.348269       41.386425       36.262341
 C        10.164482       37.030376       30.734846
 C        13.110312       42.101784       37.209908
 C         9.402437       36.315018       29.787287
 C        11.466753       40.401905       36.757454
 C        11.045996       38.014896       30.239740
 C        14.287868       41.916328       28.593620
 C         8.224882       36.500473       38.403572
 H        14.568060       42.827377       28.326180
 H         7.944690       35.589424       38.671013
 H        14.830800       41.248848       28.103905
 H         7.681948       37.167957       38.893291
 C        12.806616       41.701469       28.368399
 C         9.706134       36.715336       38.628796
 H        12.605695       40.756168       28.153572
 H         9.907056       37.660629       38.843624
 H        12.461689       42.282360       27.644775
 H        10.051060       36.134441       39.352425
 C        15.668547       41.496208       30.721117
 C         6.844200       36.920593       36.276077
 H        16.366020       41.994431       30.225649
 H         6.146729       36.422367       36.771542
 H        15.622874       41.878357       31.633217
 H         6.889874       36.538445       35.363976
 C        16.112064       40.024132       30.833897
 C         6.400687       38.392670       36.163300
 C        15.102441       39.238983       31.671360
 C         7.410311       39.177818       35.325832
 H        15.430376       38.325314       31.806372
 H         7.082372       40.091488       35.190823
 H        14.988265       39.676800       32.540615
 H         7.524487       38.739998       34.456577
 H        14.241582       39.211243       31.203899
 H         8.271165       39.205559       35.793301
 C        17.462650       40.058830       31.558582
 C         5.050097       38.357971       35.438610
 H        18.117743       40.534134       31.006010
 H         4.395005       37.882668       35.991184
 H        17.361320       40.521980       32.416245
 H         5.151429       37.894821       34.580944
 H        17.772112       39.142509       31.716650
 H         4.740639       39.274292       35.280544
 C        16.283718       39.371510       29.465813
 C         6.229030       39.045296       37.531380
 H        16.893986       39.910606       28.920912
 H         5.618767       38.506195       38.076279
 H        16.653616       38.471104       29.577541
 H         5.859134       39.945698       37.419651
 H        15.412448       39.313717       29.020226
 H         7.100299       39.103085       37.976971
 C        10.878695       42.552288       29.842672
 C        11.634054       35.864513       37.154518
 H        10.313329       42.113098       29.158932
 H        12.199423       36.303703       37.838261
 H        10.549515       42.267048       30.731691
 H        11.963236       36.149754       36.265503
 C        10.705870       44.080044       29.719063
 C        11.806881       34.336758       37.278130
 C        11.497939       44.790894       30.816811
 C        11.014810       33.625908       36.180382
 H        11.307741       45.751751       30.786942
 H        11.205007       32.665047       36.210251
 H        11.237370       44.433331       31.691315
 H        11.275379       33.983471       35.305882
 H        12.456422       44.643017       30.675926
 H        10.056328       33.773781       36.321266
 C         9.210584       44.353916       29.896156
 C        13.302164       34.062885       37.101040
 H         8.710023       43.908253       29.181074
 H        13.802727       34.508549       37.816120
 H         8.916005       44.009056       30.764889
 H        13.596744       34.407745       36.232304
 H         9.048234       45.319443       29.855780
 H        13.464517       33.097359       37.141411
 C        11.153188       44.601124       28.347853
 C        11.359565       33.815678       38.649338
 H        10.682153       44.110256       27.642395
 H        11.830594       34.306545       39.354801
 H        10.944021       45.555870       28.277025
 H        11.568728       32.860931       38.720165
 H        12.119201       44.469971       28.247860
 H        10.393550       33.946831       38.749332
 N        14.383657       41.725582       30.061529
 N         8.129093       36.691223       36.935669
 N        12.253426       42.087082       29.681767
 N        10.259325       36.329720       37.315426
 N        13.740223       42.700890       37.971104
 N         8.772528       35.715912       29.026087
 N        10.736333       39.593231       37.150501
 N        11.776416       38.823570       29.846691
112
1 H-dimer S2
C	12.80992  	41.87823  	32.00389       
C	9.70356  	36.54107  	34.99373       
C	13.51824  	42.68269  	32.93561       
C	8.99536  	35.73578  	34.06214       
H	14.23037  	43.42959  	32.57887       
H	8.28383  	34.98858  	34.41934       
C	13.29358  	42.55169  	34.29151       
C	9.21950  	35.86682  	32.70611       
H	13.83961  	43.17223  	35.00315       
H	8.67316  	35.24621  	31.99475       
C	12.35578  	41.61659  	34.79556       
C	10.15697  	36.80199  	32.20189       
C	11.57216  	40.89670  	33.85138       
C	10.94074  	37.52235  	33.14566       
H	10.80221  	40.20732  	34.20244       
H	11.71050  	38.21181  	32.79425       
C	11.80099  	41.01753  	32.50155       
C	10.71251  	37.40178  	34.49560       
H	11.24784  	40.38577  	31.80767       
H	11.26622  	38.03354  	35.18898       
C	13.12330  	41.86692  	30.59683       
C	9.39022  	36.55214  	36.40072       
C	12.22993  	41.35171  	36.20466       
C	10.28221  	37.06728  	30.79239       
C	13.07774  	41.95701  	37.16017       
C	9.43558  	36.46102  	29.83652       
C	11.28363  	40.41215  	36.65707       
C	11.22682  	38.00804  	30.33921       
C	14.29406  	41.97035  	28.62430       
C	8.21959  	36.44548  	38.37325       
H	14.37185  	43.00605  	28.26660       
H	8.14428  	35.40950  	38.73064       
H	15.10659  	41.38861  	28.19402       
H	7.40571  	37.02509  	38.80386       
C	12.91228  	41.40275  	28.35883       
C	9.60008  	37.01628  	38.63897       
H	12.92034  	40.30505  	28.25388       
H	9.58941  	38.11389  	38.74470       
H	12.41641  	41.84885  	27.49149       
H	10.09679  	36.57100  	39.50629       
C	15.63768  	41.61061  	30.73092       
C	6.87548  	36.80515  	36.26702       
H	16.41990  	42.12001  	30.14507       
H	6.09360  	36.29505  	36.85266       
H	15.65435  	42.06222  	31.73231       
H	6.85885  	36.35410  	35.26533       
C	15.99712  	40.10976  	30.86625       
C	6.51499  	38.30588  	36.13237       
C	15.02075  	39.42006  	31.82311       
C	7.49143  	38.99687  	35.17653       
H	15.35476  	38.39183  	32.03146       
H	7.15682  	40.02504  	34.96878       
H	14.95230  	39.96454  	32.77493       
H	7.56049  	38.45310  	34.22433       
H	14.01297  	39.35530  	31.38838       
H	8.49893  	39.06203  	35.61182       
C	17.42229  	40.05436  	31.42867       
C	5.09022  	38.36065  	35.56892       
H	18.15416  	40.41612  	30.69060       
H	4.35806  	37.99809  	36.30625       
H	17.52670  	40.65916  	32.34193       
H	4.98684  	37.75624  	34.65526       
H	17.68948  	39.02025  	31.68275       
H	4.82255  	39.39473  	35.31513       
C	15.95463  	39.38533  	29.51809       
C	6.55594  	39.02941  	37.48107       
H	16.65175  	39.82394  	28.78492       
H	5.85842  	38.58995  	38.21332       
H	16.22785  	38.32968  	29.64997       
H	6.28229  	40.08501  	37.34970       
H	14.93759  	39.39709  	29.10396       
H	7.57258  	39.01793  	37.89611       
C	10.81847  	42.09909  	29.60621       
C	11.69488  	36.32168  	37.39246       
H	10.35456  	41.56469  	28.76304       
H	12.15804  	36.85491  	38.23677       
H	10.34432  	41.71959  	30.51986       
H	12.17017  	36.70241  	36.47981       
C	10.54209  	43.61390  	29.50999       
C	11.97150  	34.80673  	37.48712       
C	11.06049  	44.30008  	30.76670       
C	11.45456  	34.12181  	36.22915       
H	10.61760  	45.30079  	30.84095       
H	11.89844  	33.12159  	36.15400       
H	10.77538  	43.72224  	31.65296       
H	11.73989  	34.70101  	35.34385       
H	12.15478  	44.39704  	30.77248       
H	10.36040  	34.02365  	36.22258       
C	9.02976  	43.82464  	29.45239       
C	13.48381  	34.59593  	37.54568       
H	8.55175  	43.23118  	28.65997       
H	13.96153  	35.18981  	38.33792       
H	8.56331  	43.57001  	30.41530       
H	13.95079  	34.84976  	36.58282       
H	8.81673  	44.88660  	29.26112       
H	13.69649  	33.53405  	37.73781       
C	11.20434  	44.22687  	28.27794       
C	11.30839  	34.19205  	38.71789       
H	10.89175  	43.69540  	27.36978       
H	11.62058  	34.72192  	39.62712       
H	10.92857  	45.28683  	28.17386       
H	11.58376  	33.13183  	38.82035       
H	12.30071  	44.18970  	28.35846       
H	10.21210  	34.22958  	38.63689       
N	14.37739  	41.92002  	30.08204       
N	8.13602  	36.49590  	36.91549       
N	12.22451  	41.75437  	29.59693       
N	10.28894  	36.66668  	37.40086       
N	13.79258  	42.45767  	37.93115       
N	8.72238  	35.95980  	29.06433       
N	10.48099  	39.63373  	36.98857       
N	12.02745  	38.78791  	30.00604       
112
1 J-dimer S0
 C        -3.037673       12.512381       18.188953
 C        -1.021611       16.893919       12.605855
 C        -3.742215       13.299685       17.266069
 C        -1.726152       16.106615       11.682970
 H        -4.376449       13.935548       17.575562
 H        -2.360386       15.470753       11.992463
 C        -3.520220       13.156575       15.911719
 C        -1.504157       16.249725       10.328621
 H        -3.994766       13.713766       15.306009
 H        -1.978703       15.692534        9.722910
 C        -2.609969       12.208321       15.398857
 C        -0.593907       17.197981        9.815758
 C        -1.862077       11.472770       16.344744
 C         0.153986       17.933531       10.761645
 H        -1.199101       10.863688       16.041283
 H         0.816961       18.542614       10.458183
 C        -2.073916       11.619997       17.698648
 C        -0.057854       17.786303       12.115549
 H        -1.557993       11.107897       18.310242
 H         0.458069       18.298403       12.727142
 C        -3.309191       12.528457       19.632074
 C        -1.293129       16.877844       14.048975
 C        -2.469530       11.980126       13.985552
 C        -0.453468       17.426174        8.402452
 C        -3.231575       12.695485       13.037987
 C        -1.215513       16.710815        7.454888
 C        -1.588015       10.995604       13.490442
 C         0.428047       18.410696        7.907343
 C        -4.409130       12.510029       21.654272
 C        -2.393067       16.896273       16.071175
 H        -4.689321       13.421075       21.921713
 H        -2.673259       15.985226       16.338615
 H        -4.952063       11.842545       22.143988
 H        -2.936001       17.563757       16.560890
 C        -2.927878       12.295166       21.879494
 C        -0.911816       17.111135       16.296396
 H        -2.726957       11.349872       22.094320
 H        -0.710895       18.056429       16.511221
 H        -0.566889       16.530243       17.020021
 C        -5.789809       12.089911       19.526775
 C        -3.773747       17.316391       13.943677
 H        -6.487284       12.588132       20.022243
 H        -4.471222       16.818169       14.439145
 H        -5.744138       12.472055       18.614677
 H        -3.728076       16.934244       13.031578
 C        -6.233327       10.617831       19.414000
 C        -4.217265       18.788469       13.830900
 C        -5.223702        9.832683       18.576534
 C        -3.207640       19.573618       12.993435
 H        -5.551640        8.919010       18.441523
 H        -5.109527       10.270503       17.707279
 H        -3.093464       19.135798       12.124180
 H        -4.362844        9.804942       19.043995
 H        -2.346781       19.601358       13.460896
 C        -6.404982        9.965206       20.782082
 C        -4.388919       19.441093       15.198982
 H        -7.015247       10.504303       21.326979
 H        -4.999186       18.901999       15.743880
 H        -6.774878        9.064806       20.670351
 H        -5.533710        9.907413       21.227667
 H        -3.517648       19.498886       15.644568
 C        -0.999957       13.145989       20.405222
 C         1.016106       16.260311       14.822123
 H        -0.434591       12.706796       21.088961
 H         1.581471       16.699505       15.505862
 H        -0.670775       12.860747       19.516201
 H         1.345287       16.545553       13.933103
 C        -0.827131       14.673744       20.528831
 C         1.188931       14.732556       14.945732
 C        -1.619201       15.384592       19.431082
 C         0.396861       14.021708       13.847983
 H        -1.429004       16.345453       19.460953
 H         0.587058       13.060847       13.877853
 H        -1.358633       15.027031       18.556580
 H         0.657430       14.379270       12.973480
 H        -2.577683       15.236718       19.571966
 H        -0.561621       14.169582       13.988868
 C         0.668154       14.947615       20.351736
 C         2.684216       14.458686       14.768637
 H         1.168715       14.501953       21.066818
 H         3.184777       14.904347       15.483720
 H         0.962733       14.602757       19.483006
 H         2.978795       14.803543       13.899906
 H         0.830504       15.913140       20.392113
 H         2.846567       13.493160       14.809013
 C        -1.274449       15.194823       21.900040
 C         0.741613       14.211477       16.316942
 H         1.212646       14.702347       17.022398
 H        -1.065284       16.149569       21.970867
 H         0.950778       13.256733       16.387768
 H        -2.240464       15.063671       22.000034
 H        -0.224401       14.342629       16.416935
 N        -4.504920       12.319279       20.186363
 N        -2.488857       17.087021       14.603265
 N        -2.374687       12.680780       20.566126
 N        -0.358625       16.725519       14.983027
 N        -3.861484       13.294588       12.276788
 N        -1.845422       16.111712        6.693689
 N        -0.857595       10.186931       13.097392
 N         1.158468       19.219370        7.514293
 H        -2.582952       12.876059       22.603121
 C        -7.583915       10.652531       18.689312
 C        -5.567853       18.753769       13.106214
 H        -3.535577       20.487291       12.858423
 H        -4.758816       20.341494       15.087253
 H        -0.803416       14.703954       22.605499
 H        -7.893373        9.736211       18.531244
 H        -7.482584       11.115681       17.831648
 H        -8.239005       11.127834       19.241882
 H        -6.222943       18.278467       13.658784
 H        -5.466521       18.290621       12.248549
 H        -5.877310       19.670090       12.948145
112
1 J-dimer S1
C	-2.65224  	1.40989  	-3.34903       
C	-9.49604  	0.41024  	-1.38694       
C	-3.32436  	1.78743  	-2.16988       
C	-9.17223  	-0.29861  	-0.19643       
H	-3.29261  	2.82474  	-1.83026       
H	-8.14419  	-0.32514  	0.16985       
C	-4.06661  	0.86968  	-1.46189       
C	-10.16162  	-0.96716  	0.50180       
H	-4.63363  	1.17139  	-0.58304       
H	-9.91928  	-1.50913  	1.41573       
C	-4.12486  	-0.49866  	-1.84463       
C	-11.50191  	-0.97929  	0.05816       
C	-3.51520  	-0.84689  	-3.07883       
C	-11.78948  	-0.39640  	-1.20081       
H	-3.59635  	-1.87065  	-3.44667       
H	-12.80029  	-0.46483  	-1.60826       
C	-2.81366  	0.08297  	-3.80319       
C	-10.81506  	0.27590  	-1.90280       
H	-2.33273  	-0.23581  	-4.72408       
H	-11.07705  	0.76607  	-2.83542       
C	-1.70560  	2.25732  	-4.03556       
C	-8.55931  	1.29373  	-2.03530       
C	-4.75996  	-1.47290  	-1.03026       
C	-12.56224  	-1.53017  	0.87922       
C	-5.41686  	-1.09123  	0.15760       
C	-12.30539  	-2.07515  	2.15349       
C	-4.73974  	-2.83089  	-1.41793       
C	-13.89567  	-1.49367  	0.43009       
C	0.00009  	3.73060  	-4.47475       
C	-6.83618  	2.77120  	-2.40622       
H	-0.34468  	4.77207  	-4.54564       
H	-5.89571  	2.22308  	-2.58289       
H	1.05773  	3.72735  	-4.21523       
H	-6.59309  	3.77792  	-2.06285       
C	-0.30968  	2.92993  	-5.72693       
C	-7.73798  	2.73738  	-3.63163       
H	0.43613  	2.13596  	-5.89625       
H	-8.40527  	3.61665  	-3.67538       
H	-0.39078  	3.53719  	-6.63277       
H	-7.18513  	2.67914  	-4.57472       
C	-0.33105  	3.05230  	-2.06068       
C	-7.68859  	2.57811  	-0.03519       
H	0.08337  	4.06145  	-1.90663       
H	-6.67453  	2.94320  	0.19280       
H	-1.20608  	2.97252  	-1.40494       
H	-7.87066  	1.73866  	0.65263       
C	0.71424  	1.99302  	-1.64158       
C	-8.70638  	3.71018  	0.27351       
C	0.08627  	0.59746  	-1.64222       
C	-10.14142  	3.18420  	0.19303       
H	0.81298  	-0.13596  	-1.26314       
H	-10.84871  	3.96756  	0.50658       
H	-0.81422  	0.56282  	-1.01263       
H	-10.27845  	2.30693  	0.84180       
H	-0.20481  	0.27800  	-2.65093       
H	-10.41166  	2.88618  	-0.82775       
C	1.16162  	2.35622  	-0.22014       
C	-8.42231  	4.18520  	1.70377       
H	1.69799  	3.31746  	-0.19901       
H	-7.43540  	4.66675  	1.77791       
H	0.30501  	2.42152  	0.46808       
H	-8.45560  	3.35067  	2.41969       
H	1.84159  	1.58741  	0.17036       
H	-9.17521  	4.92187  	2.01648       
C	1.92688  	1.98410  	-2.57742       
C	-8.55247  	4.89148  	-0.69011       
H	2.44491  	2.95683  	-2.60371       
H	-7.54279  	5.33216  	-0.64619       
H	2.65163  	1.23095  	-2.24245       
H	-9.27125  	5.68235  	-0.43574       
H	1.63148  	1.70348  	-3.59971       
H	-8.76288  	4.59165  	-1.72694       
C	-2.61037  	2.03622  	-6.36418       
C	-8.72577  	0.53667  	-4.41757       
H	-2.08375  	1.76715  	-7.29321       
H	-8.94009  	1.07444  	-5.35564       
H	-3.18840  	1.15950  	-6.05243       
H	-9.62637  	-0.04237  	-4.16656       
C	-3.60604  	3.18603  	-6.62542       
C	-7.58839  	-0.49032  	-4.64671       
C	-4.49873  	3.39599  	-5.40394       
C	-7.32823  	-1.25412  	-3.34911       
H	-5.29435  	4.11234  	-5.64809       
H	-6.68105  	-2.12942  	-3.51658       
H	-4.96412  	2.45540  	-5.08609       
H	-8.27620  	-1.59196  	-2.91107       
H	-3.93345  	3.79469  	-4.54904       
H	-6.83458  	-0.62235  	-2.59704       
C	-4.45976  	2.74558  	-7.81284       
C	-8.09205  	-1.44290  	-5.73335       
H	-3.84031  	2.59543  	-8.71078       
H	-8.30317  	-0.89421  	-6.66532       
H	-4.98473  	1.80454  	-7.59305       
H	-9.01333  	-1.95704  	-5.42035       
H	-5.22127  	3.50340  	-8.04754       
H	-7.34052  	-2.21495  	-5.95505       
C	-2.89488  	4.49561  	-6.95888       
C	-6.29066  	0.16902  	-5.11671       
H	-2.20141  	4.35582  	-7.79864       
H	-6.45122  	0.80176  	-6.00327       
H	-3.62362  	5.26897  	-7.24207       
H	-5.54767  	-0.60019  	-5.37694       
H	-2.34230  	4.88236  	-6.08981       
H	-5.83895  	0.77404  	-4.31677       
N	-0.75827  	3.00642  	-3.45312       
N	-7.64044  	2.08357  	-1.39852       
N	-1.58974  	2.32036  	-5.37083       
N	-8.51768  	1.52853  	-3.38702       
N	-5.95560  	-0.70586  	1.11516       
N	-12.06892  	-2.51199  	3.20770       
N	-4.71151  	-3.93618  	-1.77889       
N	-14.98692  	-1.47380  	0.02230       
32
2 monomer S0
 C     7.494191     1.446104     3.250965  
 C     3.467072     0.195681     3.733915  
 C     3.752500     1.580526     3.659762  
 C     5.834225    -0.258064     3.669246  
 C     6.140737     1.117502     3.501214  
 C     5.049542     2.035761     3.530674  
 C     4.547611    -0.702251     3.762878  
 C     2.146280    -0.363427     3.576071  
 C     0.491482    -1.664179     2.603801  
 C     8.008054     2.729542     2.985051  
 C    -0.093900    -0.871563     3.776036  
 C     8.436270     0.399439     3.243862  
 C     0.902134     0.748318     5.425417  
 C     2.747334    -1.578424     1.530511  
 H     2.927620     2.281640     3.576878  
 H     6.647841    -0.977781     3.645363  
 H     5.239440     3.097847     3.382267  
 H     4.348064    -1.769177     3.821562  
 H     0.095274    -1.350605     1.630446  
 H     0.321411    -2.736926     2.666163  
 H    -0.403128    -1.526949     4.597081  
 H    -0.953968    -0.249852     3.500461  
 H     0.376418     0.171405     6.193861  
 H     1.896994     1.008597     5.792728  
 H     0.332559     1.663480     5.228425  
 H     2.829427    -2.653624     1.328848  
 H     2.306641    -1.067201     0.664418  
 H     3.744193    -1.163464     1.691508  
 N     1.913567    -1.342427     2.683763  
 N     1.027187    -0.050125     4.228354  
 N     8.661053     3.677222     2.842868  
 N     9.049681    -0.580966     3.283400  
32
2 monomer S1
 C     7.633481    -1.264379    -3.114438  
 C     3.534255    -0.120618    -3.566149  
 C     3.877089    -1.479389    -3.397567  
 C     5.888857     0.447705    -3.448870  
 C     6.233091    -0.905690    -3.284809  
 C     5.197722    -1.874654    -3.287425  
 C     4.578400     0.832946    -3.636410  
 C     2.169994     0.348881    -3.524052  
 C     0.347285     1.569876    -2.807059  
 C     8.104605    -2.583006    -3.203879  
 C    -0.084474     0.629616    -3.939658  
 C     8.577764    -0.240509    -2.918837  
 C     1.152498    -1.126426    -5.253476  
 C     2.508640     1.823809    -1.597786  
 H     3.072963    -2.199228    -3.283966  
 H     6.667012     1.206295    -3.396897  
 H     5.441625    -2.931965    -3.160983  
 H     4.330169     1.878650    -3.776886  
 H    -0.086270     1.299631    -1.835973  
 H     0.060250     2.606822    -2.981532  
 H    -0.360295     1.186479    -4.845901  
 H    -0.947903     0.001072    -3.685693  
 H     0.526022    -0.793494    -6.096506  
 H     2.184212    -1.215676    -5.614017  
 H     0.803899    -2.124672    -4.939023  
 H     2.167902     2.813115    -1.267258  
 H     2.387848     1.088068    -0.786605  
 H     3.582986     1.857377    -1.794509  
 N     1.793199     1.435161    -2.784792  
 N     1.098529    -0.171785    -4.182034  
 N     8.529953    -3.664791    -3.271314  
 N     9.332992     0.621464    -2.714373  
64
2 H-dimer S0
 C     1.379540     3.206238     1.645756  
 C     5.459803     2.034358     2.091247  
 C     5.101385     3.392965     2.061049  
 C     3.119912     1.451177     1.902478  
 C     2.744327     2.819569     1.840213  
 C     3.783039     3.779401     1.944422  
 C     4.439122     1.073469     2.015857  
 C     6.852717     1.619784     2.071613  
 C     8.793948     0.643123     1.314291  
 C     0.963996     4.553051     1.720248  
 C     9.100772     1.483496     2.561233  
 C     0.416947     2.243788     1.291124  
 C     7.629544     2.897153     4.058235  
 C     6.710817     0.318013    -0.034636  
 C     7.463051    -0.996496    -3.085423  
 C     3.349076     0.067179    -3.493674  
 C     3.741359    -1.281908    -3.453307  
 C     5.675059     0.710298    -3.332211  
 C     6.086056    -0.647569    -3.265751  
 C     5.070678    -1.634183    -3.350747  
 C     4.345947     1.053653    -3.437121  
 C     1.947122     0.449902    -3.470576  
 C    -0.006987     1.413628    -2.730465  
 C     7.916960    -2.330154    -3.166002  
 C    -0.306629     0.525639    -3.946052  
 C     8.399798    -0.010356    -2.727292  
 C     1.182023    -0.906178    -5.408938  
 C     2.079969     1.827677    -1.411608  
 H     5.880642     4.149360     2.067506  
 H     2.346684     0.685933     1.858528  
 H     3.532692     4.839918     1.889917  
 H     4.703264     0.016859     2.056236  
 H     9.254528     1.020426     0.388661  
 H     9.101943    -0.398608     1.405810  
 H     9.437350     0.869870     3.408383  
 H     9.854415     2.264346     2.388325  
 H     8.116166     2.419693     4.919149  
 H     6.560989     3.002707     4.270092  
 H     8.071749     3.892912     3.913536  
 H     6.829170    -0.765838    -0.170240  
 H     7.211427     0.830503    -0.862685  
 H     5.649883     0.578484    -0.040873  
 H     2.981175    -2.057738    -3.446379  
 H     6.429000     1.495153    -3.301962  
 H     5.348453    -2.687602    -3.291519  
 H     4.054683     2.102773    -3.483728  
 H    -0.452848     1.058555    -1.788861  
 H    -0.336257     2.445466    -2.854017  
 H    -0.662556     1.103280    -4.810337  
 H    -1.042774    -0.264006    -3.740667  
 H     0.679108    -0.467406    -6.280832  
 H     2.250914    -0.996817    -5.626226  
 H     0.761706    -1.905618    -5.228435  
 H     1.952564     2.915121    -1.320625  
 H     1.583870     1.348083    -0.561971  
 H     3.143139     1.576479    -1.398731  
 N     7.338599     0.740798     1.200344  
 N     7.806476     2.081948     2.880096  
 N     0.592795     5.652318     1.807763  
 N    -0.313044     1.428648     0.890580  
 N     1.450809     1.347635    -2.624827  
 N     0.997085    -0.056810    -4.256317  
 N     8.326770    -3.415830    -3.250103  
 N     9.111256     0.815592    -2.316465  
64
2 monomer H-dimer S2
 C     1.193434     3.231454     1.658501  
 C     5.327973     2.194845     1.986408  
 C     4.931564     3.550961     1.962360  
 C     2.995860     1.549752     1.878975  
 C     2.589315     2.906932     1.826790  
 C     3.599956     3.904417     1.895484  
 C     4.321628     1.200675     1.958257  
 C     6.710990     1.789286     1.957789  
 C     8.598033     0.599493     1.356010  
 C     0.684826     4.536772     1.817595  
 C     8.946512     1.565478     2.496880  
 C     0.286089     2.225524     1.274983  
 C     7.553248     3.197458     3.831020  
 C     6.580927     0.379236    -0.078975  
 C     7.599295    -1.102936    -3.078064  
 C     3.467643    -0.057211    -3.408891  
 C     3.862980    -1.413237    -3.387284  
 C     5.800587     0.585988    -3.303904  
 C     6.205258    -0.772104    -3.250241  
 C     5.193715    -1.768276    -3.320323  
 C     4.474720     0.936928    -3.382064  
 C     2.083104     0.342261    -3.374613  
 C     0.187646     1.509237    -2.758554  
 C     8.099111    -2.412813    -3.230292  
 C    -0.158899     0.538920    -3.896448  
 C     8.512712    -0.104089    -2.689372  
 C     1.246426    -1.076083    -5.241325  
 C     2.213298     1.758109    -1.341878  
 H     5.701810     4.314526     1.925392  
 H     2.239106     0.767161     1.851926  
 H     3.321854     4.959771     1.851069  
 H     4.610115     0.154822     2.027211  
 H     9.129998     0.797377     0.414787  
 H     8.790566    -0.441424     1.607761  
 H     9.230224     1.026749     3.410908  
 H     9.760463     2.261214     2.258976  
 H     8.262305     2.923992     4.625375  
 H     6.534597     3.131893     4.234192  
 H     7.751679     4.240121     3.535171  
 H     6.675625    -0.710461    -0.194972  
 H     7.128915     0.848130    -0.905192  
 H     5.524749     0.660385    -0.136574  
 H     3.091627    -2.175621    -3.351491  
 H     6.558456     1.367698    -3.277280  
 H     5.470506    -2.824066    -3.276860  
 H     4.187435     1.983242    -3.450193  
 H    -0.332389     1.302588    -1.812421  
 H    -0.021641     2.547850    -3.006753  
 H    -0.457785     1.073455    -4.807987  
 H    -0.961875    -0.166917    -3.650214  
 H     0.528004    -0.813246    -6.031160  
 H     2.261432    -0.995675    -5.651338  
 H     1.066142    -2.121528    -4.943863  
 H     2.114706     2.848027    -1.231219  
 H     1.668855     1.291544    -0.511921  
 H     3.270956     1.481545    -1.287445  
 N     7.165441     0.796118     1.174455  
 N     7.700787     2.286895     2.722766  
 N     0.232369     5.599861     1.967059  
 N    -0.422840     1.385497     0.887883  
 N     1.624166     1.332073    -2.589857  
 N     1.093622    -0.166902    -4.132572  
 N     8.526299    -3.487492    -3.371660  
 N     9.227490     0.730476    -2.301531  
64
2 J-dimer S0
 C     7.581807     1.118620     3.151672 
 C    -1.082435     3.249058     1.682272 
 C     3.537886    -0.102689     3.569456 
 C    -5.192376     2.211201     2.008904 
 C     3.872249     1.249709     3.459717 
 C    -4.811116     3.560405     1.859541 
 C     5.873217    -0.652441     3.390695 
 C    -2.864342     1.559381     1.899613 
 C     6.228372     0.726423     3.296514 
 C    -2.457931     2.916503     1.780572 
 C     5.170186     1.673216     3.331433 
 C    -3.483160     3.908412     1.760214 
 C     4.568447    -1.056101     3.518787 
 C    -4.185725     1.230653     2.025738 
 C     2.142868    -0.439728     3.587645 
 C    -6.563782     1.765709     2.028343 
 C     0.122166    -1.247393     2.870032 
 C    -8.408687     0.554655     1.377840 
 C     7.995977     2.471386     3.163833 
 C    -0.640909     4.593061     1.746985 
 C    -0.090342    -0.344865     4.086892 
 C    -8.805307     1.534449     2.492006 
 C     8.590093     0.141441     3.005184 
 C    -0.115588     2.221280     1.649690 
 C     1.471044     1.081667     5.437193 
 C    -7.485066     3.284373     3.759653 
 C     2.204256    -1.791603     1.568409 
 C    -6.249811     0.212967     0.148635 
 H     3.042089     1.933647     3.394770 
 H    -5.577781     4.328270     1.761744 
 H     6.662522    -1.399133     3.353022 
 H    -2.121918     0.757321     1.894685 
 H     5.389547     2.735840     3.212418 
 H    -3.209823     4.956751     1.627930 
 H     4.325128    -2.113475     3.586075 
 H    -4.473060     0.190320     2.139237 
 H    -0.293846    -0.780682     1.962237 
 H    -8.872288     0.769856     0.407803 
 H    -0.326882    -2.238075     2.967296 
 H    -8.651724    -0.481386     1.601321 
 H    -0.464637    -0.894689     4.958326 
 H    -9.097506     1.019224     3.415741 
 H    -0.772298     0.495068     3.896893 
 H    -9.622754     2.210946     2.213585 
 H     0.932089     0.767001     6.340215 
 H    -7.949801     2.920088     4.685941 
 H     2.541704     1.123019     5.649889 
 H    -6.431991     3.504922     3.941878 
 H     1.120534     2.086466     5.156406 
 H    -7.998280     4.207565     3.449141 
 H     1.922994    -2.830820     1.349891 
 H    -6.337361    -0.880057     0.110032 
 H     1.901316    -1.116952     0.769202 
 H    -6.659133     0.648070    -0.755944 
 H     3.290271    -1.721188     1.654067 
 H    -5.198693     0.499753     0.189362 
 N     1.577642    -1.346060     2.787689 
 N    -6.967473     0.731515     1.287110 
 N     1.238836     0.149222     4.365330 
 N    -7.570620     2.281027     2.726669 
 N     8.377308     3.569843     3.214333 
 N    -0.295933     5.696371     1.866668 
 N     9.397903    -0.675167     2.833917 
 N     0.659769     1.356349     1.589389 
64
2 J-dimer S1
 C     7.544672    -1.165905    -3.118024  
 C    -1.162576    -3.313013    -1.632154  
 C     3.477832     0.047048    -3.567424  
 C    -5.282290    -2.255051    -2.034977  
 C     3.806160    -1.310109    -3.386580  
 C    -4.907693    -3.600401    -1.823899  
 C     5.830992     0.585063    -3.404583  
 C    -2.935310    -1.634851    -1.998320  
 C     6.174206    -0.785683    -3.265325  
 C    -2.554500    -2.980189    -1.772452  
 C     5.111666    -1.731261    -3.258620  
 C    -3.581118    -3.962024    -1.711230  
 C     4.529324     0.988559    -3.568500  
 C    -4.253954    -1.286546    -2.150535  
 C     2.094135     0.449027    -3.555456  
 C    -6.647986    -1.794151    -1.999888  
 C     0.158722     1.339936    -2.704656  
 C    -8.439313    -0.512315    -1.333132  
 C     7.996330    -2.502042    -3.171708  
 C    -0.691826    -4.641108    -1.688234  
 C    -0.182609     0.451803    -3.903743  
 C    -8.888431    -1.476222    -2.430933  
 C     8.539080    -0.174685    -2.971442  
 C    -0.207994    -2.277719    -1.586562  
 C     1.226493    -1.132499    -5.274475  
 C    -7.753704    -3.422564    -3.542361  
 C     2.318144     1.848771    -1.574083  
 C    -6.260833    -0.229418    -0.157965  
 H     2.974520    -1.989139    -3.240058  
 H    -5.685370    -4.345133    -1.691705  
 H     6.621665     1.332034    -3.370192  
 H    -2.166288    -0.862262    -2.053494  
 H     5.329814    -2.788780    -3.096726  
 H    -3.319096    -5.008251    -1.540159  
 H     4.299249     2.040904    -3.687868  
 H    -4.525726    -0.254312    -2.347494  
 H    -0.125723     0.848819    -1.761814  
 H    -8.857715    -0.767319    -0.350714  
 H    -0.313519     2.326841    -2.738873  
 H    -8.715062     0.519924    -1.527017  
 H    -0.583166     1.027817    -4.751915  
 H    -9.113108    -0.957285    -3.373087  
 H    -0.909810    -0.334681    -3.652116  
 H    -9.775623    -2.063150    -2.166064  
 H     0.485040    -0.947546    -6.066206  
 H    -8.357685    -3.150807    -4.421863  
 H     2.230758    -1.088962    -5.713733  
 H    -6.739386    -3.651264    -3.874365  
 H     1.063460    -2.145495    -4.870505  
 H    -8.179616    -4.328777    -3.084444  
 H     1.906951     2.800462    -1.218018  
 H    -6.632545     0.752663     0.156175  
 H     2.251950     1.070766    -0.802763  
 H    -6.352117    -0.958381     0.658004  
 H     3.378636     1.975772    -1.781111  
 H    -5.194302    -0.157225    -0.368133  
 N     1.612452     1.438765    -2.766613  
 N    -6.991067    -0.662602    -1.329465  
 N     1.100038    -0.126951    -4.252848  
 N    -7.725797    -2.331524    -2.605546  
 N     8.425558    -3.581311    -3.247192  
 N    -0.289961    -5.728314    -1.791186  
 N     9.345210     0.646662    -2.805867  
 N     0.553805    -1.399018    -1.531343  
