96
lattice vectors: 9.163831 0.0 0.0 0.0 9.163831 0.0 0.0 0.0 9.163831 Energy/monomer =  -0.321837  +-  0.00153638  eV
O 3.275480 4.885347 8.000048
O 6.325057 4.897877 1.663453
O 4.520051 0.694795 0.481145
O 7.355737 7.814805 0.291035
O 2.278110 7.941965 5.644193
O 5.694382 7.757022 2.532961
O 7.529778 1.582066 6.972178
O 1.223346 5.469711 6.010746
O 0.238343 1.797774 0.606633
O 5.067921 3.435980 5.575275
O 1.147722 2.212570 6.807989
O 4.986980 7.034011 7.493145
O 4.538935 2.734703 2.905220
O 7.731337 2.815894 2.968972
O 6.532944 2.251886 0.376846
O 2.553158 3.476926 1.579438
O 8.025362 3.908552 5.450233
O 6.582959 6.322457 4.796396
O 7.945477 8.162589 6.432178
O 4.655072 0.263522 6.447061
O 8.953375 0.647284 4.372350
O 8.997542 8.415786 2.152487
O 1.580090 6.283676 0.442383
O 2.805611 8.383060 2.558598
O 2.598195 1.645446 4.597244
O 3.764069 5.700125 3.649888
O 6.611226 5.022842 7.615901
O 3.342536 2.246821 8.163313
O 6.174322 0.726671 3.925746
O 0.348558 5.270019 2.960434
O 0.970332 8.486571 8.191821
O 8.979343 4.208457 8.532013
H 3.430357 3.213372 8.392834
H 7.205763 3.514955 2.511190
H 4.882798 9.003888 0.228585
H 5.799232 6.449949 7.495351
H 1.438624 5.984012 1.374581
H 6.240884 7.815708 1.676834
H 6.217142 4.427182 6.953040
H 2.442018 8.840245 5.275731
H 6.165819 4.828861 0.660885
H 8.518949 1.739183 6.793183
H 1.897513 2.282981 7.470747
H 4.737089 8.554711 6.954668
H 5.314096 3.230636 2.544047
H 4.804210 3.330984 4.652889
H 4.280687 0.878056 7.088100
H 3.810203 2.967246 2.251014
H 1.876059 3.932091 2.151315
H 8.661365 4.912317 3.033454
H 7.825926 7.715318 8.579590
H 3.188134 7.613666 5.684920
H 8.850109 8.926050 4.927511
H 0.176093 1.003380 9.140091
H 0.285666 6.253538 3.006585
H 3.405896 8.416812 1.803557
H 4.315324 2.993954 6.016219
H 3.283682 7.855995 3.329517
H 0.163527 3.988225 7.629269
H 3.836962 1.625297 8.830459
H 3.164911 5.083362 4.151261
H 5.307265 1.253777 0.708428
H 0.332754 8.314953 7.523771
H 8.163760 3.322479 4.653056
H 2.542311 5.224759 8.551337
H 7.582246 4.856125 7.657375
H 8.194518 2.412939 2.168331
H 8.082157 8.080429 0.867086
H 7.368479 9.000064 6.353932
H 6.184417 5.839553 1.861593
H 7.025386 2.195396 6.337201
H 7.508140 4.652257 5.163924
H 2.008337 2.832085 1.123894
H 5.792351 1.330014 3.233376
H 0.512513 4.955581 5.561280
H 4.312790 6.301978 7.754767
H 4.496272 5.183520 3.236480
H 2.945370 4.818279 7.040121
H 7.293062 1.971716 0.894811
H 1.746127 1.358090 4.269813
H 7.467361 7.478397 5.876145
H 5.815368 6.137441 5.396541
H 8.116208 1.116242 4.078027
H 5.513145 0.671626 4.611316
H 0.748317 8.513543 1.839534
H 0.009184 8.990297 2.964644
H 1.228226 7.197739 0.377851
H 3.204557 1.730813 3.877446
H 1.518126 2.076468 5.926587
H 1.249055 6.263074 5.425464
H 6.595716 2.034403 8.613792
H 1.522425 9.058422 7.693290
H 6.229388 6.553612 3.925900
H 5.974779 8.580404 3.033869
H 9.015193 2.572305 0.041917
H 0.374655 4.961280 8.890018
96
Energy/monomer =  -0.308249  +-  0.00115373  eV
O 3.364367 5.161115 7.914828
O 5.771641 3.877553 1.220832
O 4.768074 8.709148 0.749758
O 7.791673 7.079849 0.832404
O 2.137874 8.127141 6.208110
O 5.745927 7.010416 2.956168
O 6.657765 1.880564 6.933317
O 0.561817 5.575160 6.578230
O 0.136573 1.202179 9.023662
O 4.741333 4.001455 5.882711
O 1.177270 2.534487 6.881948
O 4.982596 7.965678 6.151275
O 3.875943 3.519719 3.255183
O 8.444281 3.829089 2.186797
O 6.804045 1.319683 0.358035
O 1.925456 2.962868 1.274352
O 7.983851 3.140043 4.856708
O 7.167544 5.862551 4.930058
O 7.844523 8.111738 7.392701
O 3.877310 0.735437 5.087978
O 8.172084 0.194268 4.803543
O 0.353557 8.290707 2.597356
O 3.138869 6.234707 1.341613
O 2.855908 8.834138 2.770841
O 1.374717 1.818655 4.210686
O 3.330205 6.363537 4.401327
O 6.774749 4.934392 8.130698
O 3.687899 2.203289 7.734584
O 6.106289 0.949345 3.407498
O 0.869214 5.823703 3.307794
O 2.019634 8.422251 8.911623
O 0.454590 5.045852 0.244482
H 3.746207 3.135490 7.814463
H 7.488563 3.721431 1.981005
H 4.346233 8.547092 9.097436
H 5.733228 7.897961 6.740773
H 2.671985 6.017458 2.136285
H 6.426453 6.947235 2.181057
H 6.362655 4.299272 7.400648
H 3.076258 7.881448 5.857220
H 5.994056 2.962961 0.972129
H 7.137021 2.441095 6.250322
H 2.155429 2.353983 7.077948
H 4.345722 0.217302 5.790940
H 4.436553 3.734770 2.463005
H 4.550175 3.772941 4.993336
H 3.547948 1.562816 5.607307
H 3.116962 3.416359 2.657455
H 1.828570 3.790231 0.728260
H 0.278545 5.182947 2.887794
H 7.523179 7.398418 9.064573
H 1.741758 7.267114 6.158522
H 8.816391 0.912489 4.558528
H 0.591606 0.348830 8.937580
H 0.477603 6.751512 3.128591
H 3.638872 8.706834 1.998025
H 4.240058 4.784352 6.071412
H 2.794531 7.979960 3.267395
H 0.168075 5.135692 8.454923
H 3.238159 1.826545 8.472346
H 2.435641 6.033553 4.282931
H 5.543738 0.230344 0.651387
H 1.917873 8.017744 8.057737
H 8.023391 2.747249 3.977300
H 3.410285 5.731593 8.730680
H 7.270701 5.627668 7.658561
H 8.952864 4.052156 1.389485
H 8.528045 7.712075 1.212483
H 7.742359 8.988662 6.991043
H 6.188701 4.384704 0.452776
H 5.695997 1.936095 6.665186
H 7.809129 4.117551 4.621338
H 1.282177 2.270059 0.957082
H 5.640337 1.131132 2.545749
H 0.813566 4.567750 6.402603
H 5.080382 7.324075 5.418377
H 3.772692 5.791561 3.770102
H 2.503998 5.300145 7.626895
H 7.809872 1.143632 0.354127
H 1.474865 2.279613 3.308237
H 8.247293 7.614936 6.678564
H 6.356345 5.329438 4.812470
H 7.346395 0.295097 4.286679
H 5.310494 0.939931 4.046701
H 1.290151 8.638545 2.566103
H 9.081125 8.688450 3.354917
H 4.047930 6.565572 1.667378
H 2.051849 1.097358 3.895159
H 1.127407 2.169004 6.010755
H 9.010462 5.727252 5.853635
H 6.705547 1.571495 8.537883
H 2.355102 7.789365 0.336880
H 7.159154 6.530336 4.192408
H 5.533429 7.967553 2.951112
H 0.198467 1.638906 8.225647
H 0.116550 5.889560 0.560920
96
Energy/monomer =  -0.354527  +-  0.00194274  eV
O 3.364076 5.253774 6.407134
O 5.448116 2.992866 2.311892
O 4.934839 0.472295 0.083959
O 0.074339 7.558987 0.081125
O 1.780698 7.745475 5.345818
O 5.166687 6.633913 3.374448
O 7.275126 2.029843 7.558975
O 0.672813 4.983322 5.563483
O 0.969534 2.102412 1.046555
O 5.137793 3.767798 5.068170
O 1.521623 1.889363 7.512644
O 4.774339 7.967703 6.950274
O 2.693869 3.059330 3.064943
O 8.459250 3.817482 2.157049
O 7.146713 1.286095 1.201566
O 2.539578 4.609446 0.701722
O 8.370410 2.904252 4.864187
O 6.522840 5.942722 6.465053
O 8.366184 8.683125 6.591284
O 4.062048 1.267821 5.712943
O 7.126217 0.396133 4.404493
O 8.899917 8.473671 2.602369
O 4.863612 6.333014 0.356425
O 2.353329 8.658691 1.970058
O 1.265856 1.328236 4.577340
O 2.637283 6.195187 3.495253
O 6.505410 4.409322 0.149644
O 3.949779 2.971466 8.211468
O 4.673972 0.066733 3.583114
O 8.085580 6.125144 3.526248
O 2.524661 8.047978 8.415887
O 0.070765 4.909409 8.175058
H 3.509589 3.328353 9.023127
H 7.837275 4.029652 1.432567
H 5.213095 8.984824 8.605323
H 5.407180 7.289255 6.721223
H 4.627688 7.048771 8.922042
H 6.148826 6.497009 3.360580
H 5.889651 5.257223 9.114334
H 2.153513 7.720117 6.279966
H 6.113189 2.380927 1.937429
H 8.172554 2.075864 7.198872
H 2.485693 2.227996 7.602631
H 4.600032 0.821485 6.323898
H 3.664468 3.006477 2.785581
H 5.255052 3.777198 4.046977
H 4.287266 2.231989 5.546220
H 2.127865 3.389526 2.315333
H 3.305421 5.192907 0.479690
H 8.273135 5.436235 2.812574
H 8.545040 7.774558 8.478632
H 2.108611 7.079079 4.733796
H 7.435545 1.279662 4.760307
H 1.421859 1.294204 1.397032
H 8.195755 6.971954 3.130028
H 2.791765 8.698335 1.099643
H 4.339823 4.345878 5.219467
H 2.451257 7.710329 2.292656
H 0.095510 4.962658 7.240058
H 4.429919 2.233611 8.641485
H 2.447107 5.248727 3.217342
H 5.688848 0.650982 0.724132
H 2.487393 8.880919 7.867562
H 9.041929 2.196974 4.574253
H 3.478736 4.441343 7.019176
H 7.383464 4.580953 8.878789
H 9.108878 3.281987 1.692938
H 8.695178 7.658216 0.924258
H 7.657420 8.591731 5.934590
H 5.735151 3.708748 1.656675
H 7.045034 2.943346 7.817523
H 7.984361 3.202327 3.962296
H 1.770039 4.626434 0.104915
H 4.030495 0.148864 2.906860
H 0.044715 4.268369 5.150434
H 3.993400 7.403026 7.112087
H 3.574266 6.086032 3.750561
H 2.398812 5.181598 6.181551
H 7.998030 0.920636 1.605372
H 1.965205 1.828859 4.062080
H 9.125271 8.343473 6.161286
H 6.259364 5.295833 5.753118
H 6.357739 0.533569 3.741313
H 4.268495 0.390158 4.470963
H 0.642629 8.713308 2.519113
H 8.462432 8.924435 3.361640
H 4.972437 6.668361 1.282268
H 1.373953 0.378626 4.802586
H 1.293625 1.791506 6.564287
H 0.463163 5.657955 4.910384
H 7.381061 1.411827 0.220594
H 1.608119 7.975195 8.832285
H 7.476969 6.055067 6.320283
H 5.025340 7.620125 3.622785
H 1.140080 2.031451 0.058800
H 0.029375 5.821544 8.376692
96
Energy/monomer =  -0.32193  +-  0.00167541  eV
O 2.764567 6.482592 7.733620
O 5.658844 2.769580 2.599280
O 3.553740 0.256952 0.430830
O 8.488569 6.990442 8.492430
O 2.015776 7.870012 5.486266
O 6.203933 6.603011 3.649883
O 7.968829 2.597574 7.878631
O 1.320601 4.913744 6.057405
O 1.049921 2.126898 0.752126
O 4.243458 3.206017 5.072054
O 2.007252 1.706200 6.993143
O 5.112607 7.430499 6.924132
O 3.147606 3.360113 2.004378
O 8.098858 3.959145 1.855663
O 6.127760 0.764921 8.960152
O 2.850011 6.333869 1.759739
O 8.350261 2.536570 4.967558
O 6.615989 4.909379 5.793024
O 8.553771 6.928235 5.730077
O 4.092417 0.427285 5.347529
O 7.367864 9.142681 5.141026
O 7.606360 0.529871 2.047052
O 6.251848 7.108090 0.734705
O 1.023594 8.537853 2.590762
O 1.415011 1.650920 3.877379
O 3.542556 5.918527 4.337334
O 6.087081 4.449278 8.582299
O 3.460947 3.690508 8.262806
O 5.045097 9.139730 2.705560
O 0.684154 5.578845 3.559595
O 1.047020 9.057488 8.392235
O 0.815740 5.215548 0.440967
H 3.361855 3.082518 9.037740
H 8.809556 4.567835 1.523880
H 2.818603 9.075017 9.013467
H 5.470219 6.867439 6.204729
H 5.964471 7.496237 9.081105
H 6.394448 5.896270 4.377552
H 6.069123 5.028655 0.209988
H 2.434729 8.693858 5.207159
H 5.520655 1.855835 2.275532
H 8.823846 2.433475 8.272397
H 2.446462 2.505696 7.393011
H 4.469178 8.958727 6.055681
H 4.126053 3.523106 1.862760
H 4.759598 3.056675 4.229211
H 4.146338 1.394243 5.565721
H 2.836073 4.221775 2.126755
H 3.518287 6.819647 1.296608
H 0.105463 5.003992 3.082363
H 8.203460 6.741424 7.558718
H 2.603592 7.139919 5.088294
H 7.904347 0.790069 5.007106
H 1.947330 2.475721 1.153955
H 0.140343 6.005549 4.318684
H 1.428649 8.740174 1.745565
H 3.744036 4.092626 4.848305
H 1.195071 7.643442 2.843808
H 1.466747 4.838582 9.000111
H 4.393945 3.864559 8.041614
H 3.136892 6.011442 3.453741
H 4.417288 0.343063 0.057911
H 0.905522 0.528813 7.703537
H 9.154746 2.328159 4.438543
H 2.484724 5.749688 7.078182
H 6.910900 3.869667 8.578013
H 8.628933 3.154195 1.689444
H 7.708753 7.032209 9.153855
H 8.177949 7.813715 5.551828
H 6.522444 3.127917 2.186131
H 8.179407 2.646026 6.891727
H 7.610416 2.740877 4.368620
H 2.149039 6.070762 1.082806
H 4.248865 0.413747 2.325917
H 0.738933 4.302431 6.424581
H 4.232859 7.046183 7.218104
H 4.439781 6.218161 4.107837
H 2.320933 7.229782 7.327558
H 6.925267 0.801403 0.355885
H 2.003892 2.240652 3.441266
H 0.416900 7.027512 5.766275
H 6.006856 4.159000 5.668588
H 6.448638 0.089318 5.054450
H 4.781701 0.045580 3.679425
H 8.380053 9.131339 2.473876
H 6.828957 0.267572 2.632986
H 5.951629 7.713483 1.439511
H 1.302997 0.814659 3.301179
H 2.057001 1.839637 5.971657
H 1.212386 4.906524 5.035685
H 6.471517 1.197723 8.132134
H 0.236207 8.464272 8.361420
H 6.516943 4.924600 6.698327
H 6.835908 7.240132 3.718921
H 1.134427 1.127549 0.600421
H 0.050500 5.768352 9.113527
96
Energy/monomer =  -0.288307  +-  0.00148375  eV
O 3.559534 5.811589 8.149530
O 5.301829 2.803685 2.154522
O 3.520362 0.495311 1.483464
O 8.038518 7.823811 8.580542
O 2.813456 7.431830 5.908779
O 7.008840 6.102857 3.561835
O 8.060811 2.595425 7.712490
O 1.537791 4.921659 6.358329
O 1.115348 2.736194 0.509144
O 4.086721 3.698266 5.205925
O 1.205398 2.048410 6.423104
O 6.276484 6.497761 6.943394
O 2.948534 3.792549 2.511233
O 8.067147 3.699579 2.008325
O 5.882699 0.834433 7.947944
O 2.013637 5.986447 1.134412
O 8.012616 1.847504 4.141818
O 6.778355 3.988250 5.553034
O 0.663876 7.460388 4.582787
O 3.964000 0.871017 5.940156
O 7.518643 8.309735 5.387789
O 7.817078 0.663756 1.617100
O 5.699169 7.215060 1.367750
O 1.073975 8.521815 2.308952
O 1.415819 1.835563 3.576481
O 3.709167 6.310344 3.595636
O 5.715960 4.468177 9.034627
O 4.051365 2.555117 8.747985
O 5.205902 0.423136 3.513038
O 0.251914 4.529572 4.004800
O 1.645296 8.853566 8.159716
O 8.633895 5.252108 8.527911
H 3.149032 2.700726 8.385277
H 8.310001 4.186445 1.162649
H 3.410454 0.003628 0.600641
H 6.408490 5.667307 6.425979
H 5.604398 8.061885 0.913834
H 7.267890 5.616270 4.397372
H 5.655539 5.459317 0.115246
H 3.188553 8.306181 6.010658
H 5.614567 1.961151 2.574060
H 8.147300 3.425555 8.173719
H 1.273426 3.085004 6.489778
H 4.493419 1.082371 6.684965
H 3.846027 3.461224 2.156437
H 3.896424 3.684995 4.246410
H 3.329342 1.653077 5.659557
H 2.920467 4.728417 2.368723
H 2.630239 5.773480 0.384499
H 8.918311 4.161429 3.217568
H 7.186472 7.893407 8.129086
H 3.142735 7.071449 4.954234
H 7.328561 0.072676 5.086166
H 1.618226 2.797388 1.344215
H 0.746288 5.281594 3.621102
H 1.027417 7.856037 1.587753
H 3.399650 4.269307 5.563330
H 0.667131 8.184716 3.121802
H 0.024362 5.294910 7.678619
H 4.549550 3.396041 8.890511
H 3.163126 6.561949 2.772955
H 3.554561 1.365651 1.061583
H 1.554624 0.273164 7.401093
H 8.959215 1.958059 4.145057
H 3.905413 4.973548 7.687568
H 6.494505 4.321870 0.467143
H 8.286765 2.756819 1.895722
H 8.066264 8.637779 0.004895
H 9.042019 7.328356 5.157426
H 6.135207 3.352674 2.103695
H 8.861448 2.256027 7.202756
H 7.667997 2.653417 4.512781
H 1.202246 5.461184 0.787750
H 4.534963 0.424409 2.762975
H 1.909114 5.763024 6.686671
H 5.429111 6.402536 7.302067
H 4.629800 6.609144 3.235771
H 3.416598 6.495468 7.447411
H 5.327034 1.129036 8.732051
H 2.074760 2.541974 3.343070
H 1.343879 7.545604 5.278880
H 5.863557 3.968367 5.347456
H 6.794890 8.115069 6.025839
H 4.744288 0.478822 4.392398
H 8.704895 0.396816 1.962525
H 7.365873 0.761375 2.473494
H 6.450377 7.331066 1.923748
H 1.511115 0.906563 3.057773
H 1.248132 1.954810 5.440716
H 1.134153 5.296578 5.555265
H 6.529903 1.523565 7.962050
H 0.746353 8.593311 8.362474
H 7.026771 3.345208 6.265869
H 7.101587 6.983205 4.103546
H 1.027572 1.807441 0.151402
H 8.375819 6.105312 8.727051
96
Energy/monomer =  -0.333738  +-  0.00178637  eV
O 3.510692 5.183612 7.509478
O 4.974617 2.239713 2.181150
O 3.848398 8.302270 1.174297
O 7.780771 8.396530 9.159195
O 2.810931 7.811672 5.976944
O 7.073073 6.434848 3.505889
O 7.670252 2.816519 7.646229
O 0.533633 5.153973 7.088112
O 0.402567 2.436724 0.074425
O 4.641452 3.473131 4.980374
O 2.499900 2.699954 6.524722
O 5.799929 7.110894 7.468227
O 2.658635 3.470465 1.409284
O 8.334418 4.054735 2.529735
O 5.658496 0.978407 7.958634
O 2.402775 6.110168 0.725107
O 7.827214 2.497596 5.029606
O 6.846481 5.262995 5.839224
O 0.423163 7.272951 4.190486
O 4.680394 0.819821 5.449149
O 7.252138 8.814250 5.249868
O 7.864365 1.119679 2.020900
O 5.554451 6.164202 1.477966
O 1.424670 9.115848 2.384033
O 1.618397 2.050257 4.022081
O 3.845381 6.125603 3.856383
O 5.757771 3.745907 0.305278
O 2.826216 1.319321 8.650787
O 5.425689 8.650289 3.220791
O 1.532443 4.803102 3.837475
O 0.322402 8.563378 6.829528
O 8.957109 6.023816 0.399851
H 2.791158 1.810423 7.763977
H 8.235932 4.815764 1.797890
H 3.396377 7.403243 1.096553
H 6.478371 7.216950 6.665758
H 5.454573 7.045376 1.080713
H 6.752685 5.917471 4.336813
H 5.671092 4.665850 0.705030
H 3.578237 8.354349 5.686212
H 5.413015 1.495495 2.621646
H 8.571443 3.010892 8.045034
H 3.315102 3.140331 6.211168
H 5.091861 0.740820 6.358998
H 3.504461 3.077219 1.612194
H 4.803169 3.085900 4.071085
H 4.347432 1.724906 5.598030
H 2.559678 4.428606 1.141789
H 2.634693 5.838008 8.985518
H 0.885187 4.584120 3.149711
H 6.918396 8.583492 8.754588
H 2.812765 7.244840 5.171777
H 6.691446 0.425508 5.124895
H 1.221081 2.703495 0.632077
H 1.155996 5.636397 4.304021
H 2.364834 9.143191 2.203958
H 4.292724 4.360182 4.845818
H 1.159403 8.406410 2.931463
H 9.106400 5.597289 8.722778
H 2.872746 2.036509 0.163482
H 3.022993 5.604806 3.560771
H 3.677358 8.993444 0.487500
H 1.295698 8.507830 6.938387
H 8.793884 2.273808 4.694398
H 4.162267 4.841283 8.170772
H 6.387928 3.665246 8.798438
H 7.922219 3.297707 2.050751
H 7.859110 8.991846 0.775398
H 8.589357 7.255799 4.222420
H 5.540857 2.647569 1.507254
H 7.850768 3.066545 6.729664
H 7.565925 3.368299 4.610927
H 1.435239 6.157262 0.757344
H 4.607469 8.402522 2.673285
H 1.116258 4.318112 7.205054
H 5.450031 8.032713 7.491809
H 4.284425 6.287189 2.983095
H 4.061132 5.894998 7.080506
H 4.744587 1.358463 8.408342
H 1.679200 2.820159 3.449291
H 0.606037 7.870682 4.909683
H 6.121142 4.618919 5.937419
H 8.092187 9.092363 5.682339
H 4.971880 9.084585 3.988717
H 8.849394 1.039823 1.949495
H 7.672517 0.632330 2.785728
H 6.236660 6.206860 2.217895
H 1.431487 1.193990 3.449744
H 2.021829 2.483808 5.694266
H 1.254433 5.772355 6.982590
H 6.337152 1.759092 7.916711
H 9.085109 8.462936 7.726312
H 7.664162 4.874222 6.196687
H 6.582811 7.279145 3.740126
H 0.701138 1.728527 8.642294
H 8.182452 6.646009 0.300243
96
Energy/monomer =  -0.341065  +-  0.00123452  eV
O 3.407088 4.841749 6.903588
O 5.981559 2.576195 1.895471
O 3.390749 7.913923 1.231135
O 7.393244 7.600627 0.018436
O 2.183770 8.857205 6.470875
O 7.075332 7.419735 2.807041
O 7.498759 2.509409 6.976641
O 0.344184 5.006377 7.151323
O 0.009054 2.224580 0.283575
O 4.834303 4.257633 4.161687
O 1.788578 2.406948 6.832547
O 5.256991 7.408580 7.299573
O 3.276952 2.543761 1.859709
O 7.765168 4.719446 3.235469
O 5.868467 0.801743 8.092693
O 2.200296 4.650363 0.440244
O 8.658404 2.389707 4.492532
O 6.871798 6.110043 5.714691
O 0.386570 6.783368 4.922350
O 5.656695 1.771778 4.710284
O 8.119717 8.830613 6.060101
O 8.175953 0.741811 2.360819
O 5.187276 5.692262 1.512202
O 1.415136 8.497971 3.012961
O 2.026565 1.557907 4.338837
O 3.637083 7.006709 4.978451
O 5.351626 3.964385 8.492513
O 3.464443 0.980474 8.700497
O 4.899141 8.832195 3.095729
O 2.221805 4.659348 3.710146
O 0.506811 9.039107 8.396592
O 8.739067 5.207116 0.633650
H 2.690796 0.885822 8.092388
H 7.697760 5.753531 3.339998
H 2.573422 7.957009 1.763820
H 5.795586 7.141346 6.391415
H 4.496810 6.294038 1.126973
H 6.214742 8.000648 2.858178
H 5.679267 4.536201 0.042851
H 2.351448 0.329640 5.744722
H 6.635936 1.849928 2.034250
H 8.110663 2.404406 7.762447
H 2.273393 3.209342 6.973465
H 5.035472 1.342170 5.325674
H 4.234213 2.447656 2.125685
H 5.439799 4.014164 3.478990
H 5.280351 2.668583 4.652054
H 3.256588 3.451580 1.438953
H 2.556334 5.167895 8.860365
H 2.032583 4.973768 2.801961
H 6.765112 7.320811 8.469839
H 2.958333 8.203008 6.392736
H 8.047757 0.453800 5.457645
H 0.794030 2.799304 0.039130
H 1.676052 5.179789 4.304939
H 0.537360 8.909025 2.706948
H 4.019325 4.466509 3.699139
H 1.098760 7.867461 3.641379
H 8.638248 5.017543 8.860659
H 3.351471 1.519483 0.367302
H 4.300846 7.443183 4.416117
H 3.334024 8.625050 0.549841
H 0.744327 8.942032 7.420407
H 0.435553 2.397021 4.208083
H 4.119517 4.373947 7.410481
H 6.048236 3.569853 7.893466
H 7.830047 4.565370 2.258824
H 7.071352 8.510850 0.101395
H 8.688025 7.146325 5.210802
H 6.219637 2.873140 0.974837
H 8.056337 2.389878 6.193806
H 8.330255 3.297550 4.223646
H 1.249240 4.925494 0.552938
H 4.319108 8.752148 2.271168
H 0.798976 4.150277 7.059650
H 5.250105 8.369521 7.460339
H 3.757546 6.079130 4.749614
H 3.718254 5.755048 6.753383
H 4.932224 0.963723 8.282962
H 2.600663 2.025609 3.640816
H 1.042677 7.293958 5.422334
H 6.246527 5.624468 5.116376
H 7.576126 9.034217 6.864813
H 5.240673 0.519935 3.322235
H 8.738122 1.231993 1.721554
H 8.084550 1.386321 3.088080
H 5.958450 6.177481 1.806332
H 1.904798 0.664523 3.914543
H 1.710754 2.224419 5.919953
H 0.410064 5.481318 6.296420
H 6.228580 1.684393 7.729179
H 8.861619 8.521442 8.519101
H 7.458763 5.458026 6.218698
H 7.711587 7.899731 2.195554
H 0.343938 1.285614 9.097783
H 8.376647 6.108733 0.762033
96
Energy/monomer =  -0.323539  +-  0.00215838  eV
O 3.042125 4.959566 6.835780
O 6.392992 3.336918 2.355056
O 2.808109 8.190146 1.035727
O 6.583605 8.107696 1.133235
O 3.022930 8.639816 6.580381
O 7.489592 8.252355 3.544763
O 7.409541 2.706427 8.234851
O 0.005766 4.519777 6.598792
O 0.455652 2.551470 0.390819
O 4.932299 3.830196 4.584601
O 1.836227 2.583577 6.702644
O 5.437688 7.332648 6.151724
O 3.662621 3.321244 1.800429
O 8.245028 5.225571 1.886728
O 5.999491 0.580272 8.444141
O 1.927989 4.838831 0.168378
O 8.388270 1.827134 5.007979
O 7.284211 5.348730 4.683015
O 0.858574 7.142725 5.626094
O 5.765287 1.676457 5.506749
O 7.900528 8.324743 6.685553
O 8.097720 1.171730 2.417119
O 4.577866 5.854824 0.992438
O 1.125911 7.762493 3.052374
O 2.573178 1.091204 4.148068
O 2.692114 5.554679 4.128848
O 5.812054 4.872611 7.667161
O 3.561011 1.542244 8.794402
O 4.579158 8.032517 3.485339
O 0.982819 3.925242 3.146743
O 0.706421 9.071142 8.615313
O 8.373438 6.533649 8.769289
H 3.224658 1.820798 7.907591
H 8.095039 5.814304 2.658983
H 2.054688 8.085318 1.698854
H 5.405501 7.212721 5.168778
H 3.802331 6.349915 0.646794
H 7.409382 7.349140 3.946674
H 5.611475 4.959338 8.685335
H 3.095513 0.187524 5.889291
H 6.797306 2.398392 2.304328
H 8.209320 2.883170 8.802534
H 2.355127 3.454857 6.442905
H 5.608985 1.361114 6.399274
H 4.604632 3.183289 2.067133
H 5.434190 3.623905 3.702290
H 5.337028 2.577238 5.490074
H 3.565437 4.290125 1.606109
H 2.244021 4.881719 8.345482
H 1.572168 3.333064 2.643195
H 6.627976 7.333443 0.632657
H 3.864284 8.224768 6.444130
H 7.883231 9.108730 6.086345
H 1.116482 3.290166 0.117697
H 0.305806 4.359061 2.547219
H 0.221620 8.121744 3.041468
H 4.248514 4.662455 4.324719
H 1.310290 7.549208 3.976402
H 8.492294 6.118906 7.909719
H 3.606076 2.380058 0.261926
H 2.851682 6.293335 3.547919
H 3.093383 9.136631 1.022917
H 1.648388 8.913264 8.772551
H 8.619032 2.745689 4.803141
H 3.984981 4.833398 6.866781
H 6.521265 4.282379 7.599582
H 8.400041 5.625459 0.962519
H 6.357929 8.816970 0.457375
H 0.047874 7.521498 5.958170
H 7.026983 3.992770 2.006935
H 7.648707 2.204794 7.422537
H 7.378140 1.816337 5.190677
H 1.354025 5.578881 0.125690
H 4.372944 8.663656 2.787089
H 0.599899 3.813131 6.788648
H 5.615344 6.457573 6.461579
H 2.071371 4.875352 3.563749
H 2.882131 5.847014 6.391741
H 5.050350 0.936243 8.575909
H 2.021383 0.683717 3.478219
H 1.618428 7.760565 5.878456
H 6.512132 4.685438 4.745595
H 6.972682 7.985570 6.667166
H 5.432583 8.414496 3.675006
H 8.929138 1.443259 1.886302
H 8.458406 1.346767 3.362586
H 4.852323 6.350774 1.803202
H 3.456727 1.154665 3.737485
H 1.712387 2.018149 5.916754
H 0.479225 5.327407 6.279788
H 6.527393 1.385293 8.747157
H 0.443051 9.066971 7.713933
H 8.093072 5.096429 5.151960
H 7.331816 8.160342 2.572043
H 0.713093 1.738041 9.007941
H 8.656616 7.451544 8.649956
96
Energy/monomer =  -0.313447  +-  0.00130008  eV
O 3.036272 4.780014 7.283143
O 6.685417 3.343770 1.579046
O 2.733779 8.751374 0.985892
O 6.250029 6.901489 0.574873
O 3.058790 8.897820 6.885474
O 6.442462 8.573699 4.160818
O 7.344120 2.711111 7.278179
O 9.018272 5.733318 5.998683
O 0.357829 2.610668 9.135223
O 5.492218 3.306726 3.915709
O 1.215312 3.143553 6.430318
O 5.304491 7.241186 7.190258
O 3.422112 2.621992 1.027411
O 8.707829 4.960630 2.472306
O 7.005881 0.343751 1.107011
O 1.799376 5.051271 0.543220
O 8.443422 3.358393 4.624957
O 6.586817 5.848668 4.575072
O 1.270395 7.566711 4.610565
O 4.949896 1.697327 5.886404
O 7.155276 9.000217 6.716394
O 0.075721 1.408293 2.693821
O 4.514769 5.711858 1.957439
O 8.615278 7.814963 2.624828
O 2.050137 1.346555 4.493059
O 3.264900 5.861696 4.759421
O 5.560407 4.561072 8.076606
O 5.010768 1.168325 8.704150
O 3.828737 8.751221 3.342004
O 2.219565 3.961041 3.340295
O 0.679931 0.063074 8.245306
O 8.435459 6.458818 8.630965
H 4.795381 1.080924 7.783311
H 8.324012 4.862034 3.301552
H 1.822446 8.489022 0.702258
H 5.573014 6.322365 6.775238
H 3.684576 5.826649 1.464340
H 6.153806 7.652282 4.122216
H 5.529125 4.376985 9.100952
H 3.316286 0.687683 6.621493
H 6.855319 2.533023 1.079295
H 8.237833 2.569531 7.627555
H 2.029111 3.574786 6.795296
H 4.703895 2.252678 5.115736
H 3.198000 1.959790 1.707774
H 6.158021 2.964940 3.292934
H 5.553210 0.945815 5.454423
H 2.812568 3.347685 1.165828
H 2.054746 5.118169 8.767981
H 2.358545 3.063927 3.805477
H 6.904866 6.479617 0.055667
H 3.790153 8.262356 6.927998
H 7.231088 8.762456 5.726213
H 0.991292 3.255527 8.877762
H 1.480783 4.014222 2.769796
H 8.625782 8.766478 2.271554
H 4.681030 3.678762 3.458171
H 0.091499 7.849808 3.371705
H 8.613111 6.402128 7.700555
H 4.477722 1.850859 0.031242
H 4.176461 6.150078 4.599278
H 3.192863 8.432097 0.140958
H 1.493454 9.159595 7.703035
H 0.033334 3.480646 5.189358
H 4.015549 4.451019 7.470726
H 5.986969 3.744807 7.825779
H 8.389718 5.932684 2.273027
H 6.664397 7.756311 0.998807
H 1.500759 8.501237 4.824086
H 7.461272 3.861307 1.669395
H 6.979062 1.801672 7.000769
H 7.689242 3.229993 5.248747
H 0.918235 5.435858 0.630731
H 3.352272 8.638927 2.375884
H 0.436510 4.942087 6.014353
H 5.269171 7.007463 8.145671
H 3.033976 5.419638 3.873509
H 3.129250 5.131885 6.328348
H 6.241332 0.604925 0.520486
H 1.406966 1.059309 3.735687
H 2.075829 6.988712 4.639887
H 6.327665 4.896926 4.326542
H 6.710831 8.270122 7.182146
H 4.796185 8.682753 3.090217
H 0.285433 1.996019 1.945752
H 8.668347 2.057391 3.189068
H 5.198604 6.256598 1.527204
H 2.906217 0.927590 4.237574
H 1.517851 2.544005 5.779606
H 0.349451 6.512226 5.551701
H 7.745541 0.407458 0.461253
H 9.054401 9.127398 7.684465
H 7.355374 5.591529 5.181460
H 7.202695 8.289163 3.517526
H 0.581755 1.768448 8.786131
H 8.802485 7.324103 8.945328
96
Energy/monomer =  -0.350877  +-  0.00205998  eV
O 3.309555 4.830702 7.097679
O 7.124640 2.924106 1.670387
O 3.613091 8.803399 1.161865
O 6.479270 6.807461 0.896120
O 2.562340 8.648548 7.230093
O 6.853288 7.865224 3.703753
O 7.342237 2.101852 6.952772
O 8.644130 5.071748 6.210909
O 0.237700 3.335480 0.161633
O 4.966742 3.271689 4.540019
O 1.346664 3.166106 6.568654
O 5.196416 7.088671 7.407336
O 3.799040 2.809330 1.498655
O 8.480803 5.464849 3.035069
O 7.196832 0.257309 1.148307
O 2.330505 6.317278 0.014449
O 8.181605 2.348826 4.203673
O 6.193946 5.728108 5.470449
O 0.358280 7.455457 5.232170
O 4.269113 1.488558 6.311780
O 6.337457 8.999329 5.814932
O 1.422292 0.879295 1.789755
O 4.187259 5.524257 1.913480
O 0.157647 7.918502 2.516909
O 2.134475 1.783404 4.335467
O 2.825749 6.150037 4.876685
O 5.644976 4.459274 8.172766
O 5.085443 1.287346 8.905967
O 3.892870 8.349471 3.731057
O 1.759395 4.469723 3.205111
O 0.076692 0.322172 8.137963
O 8.848539 6.781935 8.533794
H 4.652331 1.322562 8.055748
H 8.035420 4.936532 2.375435
H 3.246545 8.099680 0.596412
H 5.355377 6.404369 6.708597
H 3.669580 6.075245 1.311567
H 7.038962 6.878651 3.909497
H 5.192586 4.244104 9.042913
H 3.062161 0.167451 6.736966
H 7.025123 1.999815 1.399540
H 7.615672 2.722063 6.234832
H 2.194076 3.667419 6.658942
H 4.511926 2.306500 5.813281
H 3.914797 3.736953 1.714908
H 5.795051 2.897161 4.226546
H 4.997582 0.875489 5.960748
H 2.783037 2.760516 1.402472
H 2.719855 5.684716 8.466266
H 1.655769 3.592948 3.618711
H 7.049459 6.454335 0.215737
H 3.165982 7.884455 7.221960
H 6.458763 8.446018 5.020165
H 0.653974 4.203898 0.109900
H 0.865554 4.839383 3.212302
H 0.635678 8.781900 2.230254
H 4.235647 3.070316 3.942972
H 0.309009 8.032291 3.445519
H 8.501519 6.115212 7.861807
H 4.733987 1.957821 0.391895
H 3.302966 6.946993 4.587567
H 4.152391 0.240576 0.607504
H 1.082113 0.180110 7.899899
H 8.561646 3.252401 4.294553
H 4.312950 4.744201 7.207716
H 6.117431 3.605823 8.075675
H 8.889885 6.208082 2.466628
H 6.755837 7.606608 1.368085
H 0.197500 8.122993 5.939132
H 7.954610 3.176064 1.133701
H 7.086797 1.171353 6.468984
H 7.721446 2.327122 3.311857
H 1.411914 6.594095 8.731691
H 3.754686 8.510749 2.786550
H 0.212977 4.301357 6.424852
H 5.612407 6.670014 8.175780
H 2.806329 5.700412 4.038533
H 3.162942 5.507853 6.269535
H 6.441239 0.425518 0.522889
H 1.511302 1.499637 3.679911
H 1.364272 7.382297 5.187114
H 5.815383 4.878370 5.158196
H 6.146651 8.361699 6.607927
H 4.863771 8.196589 3.868488
H 2.165235 0.455719 1.387287
H 1.012761 1.533621 1.160808
H 5.032283 5.928709 1.848309
H 2.729590 1.000043 4.385958
H 1.479381 2.582774 5.798335
H 9.111864 5.833974 5.791206
H 8.008611 0.210964 0.577880
H 8.779880 1.067906 7.564956
H 7.198736 5.462642 5.583745
H 7.679095 8.111722 3.265345
H 0.217330 2.975621 8.363138
H 8.779893 7.749734 8.298553
96
Energy/monomer =  -0.323803  +-  0.001448  eV
O 4.156701 4.811768 8.417078
O 7.535330 2.911525 1.094618
O 4.030141 7.317871 1.087074
O 7.190889 6.000233 1.191581
O 2.877498 8.527790 7.010964
O 6.032306 8.181430 3.724802
O 6.935672 2.193285 6.306983
O 8.776044 4.937516 6.494119
O 0.986996 3.185281 0.627604
O 5.322468 2.593282 3.348532
O 1.767770 2.937547 7.378719
O 5.748173 6.928564 7.486972
O 3.914572 2.913059 1.002183
O 0.182121 5.562304 2.721186
O 6.890902 8.917400 0.976891
O 1.682339 5.795309 0.073818
O 7.869953 3.542214 3.632709
O 6.654911 6.136897 5.109572
O 1.746512 9.053021 4.548275
O 3.701756 2.180847 5.866269
O 5.331641 0.003281 5.984097
O 1.073837 0.650458 1.201274
O 4.557090 5.357512 3.236147
O 0.024713 7.978830 2.872905
O 0.502246 2.168083 5.132695
O 2.617580 5.604390 6.011474
O 6.518925 3.905958 8.254714
O 4.496232 0.569679 8.897843
O 3.551269 0.467181 2.723504
O 2.130822 3.905848 3.404989
O 8.462895 0.824993 8.134129
O 0.571494 7.419387 7.437263
H 4.055929 0.261892 8.053295
H 8.571282 5.705583 2.161891
H 3.259882 6.895968 0.623245
H 5.905072 6.219907 6.720415
H 3.674233 4.879991 3.295053
H 6.366674 7.447972 4.310854
H 6.811915 3.549129 0.049809
H 2.155833 7.830548 7.180884
H 7.185571 1.981355 1.040196
H 7.310888 2.412559 5.457002
H 2.694529 2.689922 7.120937
H 3.889881 2.407159 4.913636
H 3.907517 3.591223 0.243554
H 6.130135 3.082165 3.659041
H 4.217342 1.295519 5.893037
H 3.077972 3.162560 1.497207
H 2.519417 5.528441 8.854004
H 1.804339 3.373052 4.117636
H 7.160371 6.962710 1.061105
H 3.649010 8.109969 6.575971
H 5.718760 8.796587 5.058618
H 1.093851 4.141979 0.896902
H 1.356680 4.478077 3.034842
H 0.158916 8.404566 2.018197
H 5.043871 3.080512 2.554575
H 0.559509 8.459065 3.581270
H 0.040231 6.705305 7.089597
H 4.092153 1.336933 0.096790
H 3.344778 5.886609 5.447047
H 4.329013 8.185564 0.728337
H 0.158660 1.166579 7.962362
H 8.206861 4.409637 3.503744
H 5.143330 4.537381 8.241470
H 6.660733 3.184145 7.674102
H 0.439791 6.564203 2.823168
H 6.280771 5.793056 1.462209
H 2.232692 8.826604 5.406653
H 8.575659 2.884704 0.900777
H 6.277017 1.431939 6.149387
H 7.783034 3.057054 2.771478
H 1.255035 6.539428 8.759456
H 4.038591 8.760203 2.694185
H 8.080121 4.738023 7.197840
H 5.312976 6.365786 8.219732
H 2.125853 4.971421 5.441150
H 3.954338 4.928728 7.414404
H 6.092583 0.017373 0.515724
H 9.080461 2.518550 4.445783
H 2.392231 0.006025 3.826842
H 6.104616 5.648993 4.451695
H 5.593440 8.525554 6.652150
H 4.151142 1.185624 3.113223
H 1.982288 0.664633 1.413766
H 0.911649 1.623581 1.200444
H 4.240413 6.189945 2.708710
H 0.955394 1.291939 4.830357
H 1.355365 2.538739 6.601285
H 0.375199 4.510003 6.912720
H 7.712305 9.072172 0.380852
H 7.938484 1.142398 7.367347
H 7.608877 5.906388 4.876650
H 6.706736 8.597353 3.144257
H 1.098395 3.090145 8.763287
H 0.124633 8.357718 7.456866
96
Energy/monomer =  -0.340612  +-  0.00127377  eV
O 4.696159 4.410953 0.765787
O 8.337351 1.796298 1.086248
O 3.504428 7.194288 1.595998
O 6.596303 6.567242 1.319979
O 4.126608 6.740939 8.077059
O 6.395420 8.665728 2.827462
O 7.369055 1.961136 6.411895
O 7.810821 5.155309 5.043308
O 0.651797 4.028544 8.273151
O 4.918169 2.948634 4.318938
O 1.738412 3.189885 6.104412
O 6.691304 6.345296 7.850195
O 2.391455 2.785697 1.293237
O 8.755346 5.865376 2.510909
O 6.819566 0.009071 0.237223
O 1.134524 6.338751 0.285900
O 6.727222 3.310379 2.667735
O 5.853248 6.681426 4.507903
O 3.076357 8.872044 4.522486
O 4.187034 3.002217 6.993986
O 5.342723 8.800792 6.068983
O 1.435369 0.103923 2.178252
O 3.433988 5.261505 3.909640
O 0.633514 7.611105 4.339067
O 8.363856 0.714376 3.928585
O 2.262823 6.006084 6.313165
O 7.023430 3.798188 8.259577
O 4.012547 1.025713 8.857433
O 4.270447 1.204661 2.571318
O 1.112241 3.681080 3.610198
O 1.679958 0.513130 6.840957
O 8.996414 8.266839 7.805050
H 3.208882 0.678365 8.465434
H 0.194495 6.210602 1.838827
H 2.905648 7.965162 1.895831
H 6.794302 5.362541 7.774668
H 2.609067 4.712375 3.926471
H 7.145442 0.078362 3.193546
H 8.004807 3.938795 8.322412
H 3.466359 6.458620 7.449615
H 7.682256 1.218575 0.655062
H 7.540776 1.876742 5.466425
H 2.709712 3.125463 6.487869
H 4.700347 2.815211 6.180143
H 3.259785 3.274489 1.399235
H 5.731125 3.109541 3.700883
H 4.279648 2.263965 7.695982
H 1.704097 3.249695 0.750706
H 2.130390 6.653915 0.478344
H 1.688337 3.241414 2.880036
H 7.237649 6.114838 1.920262
H 5.082615 6.579859 7.866678
H 5.608425 7.975572 5.631599
H 0.894041 4.983553 8.605293
H 0.553530 4.333201 3.130790
H 1.607208 7.794066 4.255986
H 4.314947 3.778102 4.069942
H 0.662975 6.912218 5.063168
H 8.853360 7.815395 6.969919
H 3.825392 1.307060 0.641453
H 2.812679 6.372593 5.565285
H 3.901786 7.458123 0.764975
H 2.313143 0.006063 6.313652
H 7.265360 4.106085 2.935686
H 5.326295 3.990841 0.162765
H 6.992199 3.173291 7.454301
H 8.948429 6.501752 3.275471
H 5.789524 6.100739 1.192818
H 3.918874 8.717950 5.033767
H 8.574980 2.366016 0.321267
H 6.879443 1.101815 6.622189
H 7.250547 2.709390 2.055795
H 0.667753 6.970375 8.867194
H 5.022929 0.480127 2.738751
H 6.961453 5.700662 5.053272
H 7.063766 6.592532 8.764613
H 2.004592 5.131479 6.059991
H 4.324410 5.040079 0.206630
H 6.045181 0.364220 8.978097
H 8.778405 1.191103 3.159322
H 3.344086 0.394525 3.887558
H 5.075245 6.149602 4.160177
H 5.240709 8.547422 7.000553
H 4.568454 2.067294 3.041692
H 2.227572 0.730666 2.014151
H 0.860503 0.531004 1.520550
H 3.401743 5.756569 3.020863
H 9.020068 9.105802 4.121977
H 1.690559 3.081352 5.138124
H 7.661551 4.540065 5.773797
H 7.377123 8.534046 8.864688
H 1.598473 1.486738 6.576899
H 6.047994 7.175275 3.667381
H 6.526897 8.429691 1.858609
H 0.873286 3.921833 7.329194
H 0.432833 9.016331 7.579164
96
Energy/monomer =  -0.312593  +-  0.00132725  eV
O 4.998968 3.646656 0.026382
O 0.191969 1.019952 0.887502
O 4.601025 6.938090 2.365728
O 6.661853 5.868452 1.212909
O 3.318929 6.156126 8.648461
O 6.180695 0.950514 2.691174
O 6.973150 2.587800 5.628702
O 8.372756 4.961569 5.456501
O 0.354347 3.835321 8.378555
O 5.383036 4.926461 5.725939
O 0.982100 2.940750 5.205125
O 6.814194 6.007619 7.724261
O 2.487382 2.719266 0.443124
O 0.019248 6.149739 2.254887
O 6.154991 0.115129 0.301021
O 0.784312 6.423656 9.015246
O 7.134462 3.976936 2.856839
O 6.449704 7.157441 4.202781
O 2.948443 8.522929 5.960337
O 3.282480 2.268924 6.842221
O 5.988899 0.038045 5.836371
O 2.525709 8.575190 2.368498
O 3.402688 5.207843 3.695143
O 0.060660 7.842032 4.522055
O 8.706517 1.299646 3.441682
O 1.935117 5.846050 5.963776
O 7.083059 2.429420 8.294555
O 3.280481 0.093052 8.911080
O 4.199835 2.317583 3.990599
O 1.357998 3.689661 2.923857
O 0.592787 0.680880 6.743635
O 8.143281 8.138535 8.123783
H 3.179111 0.756969 8.216935
H 0.517741 6.521923 1.434484
H 4.021396 7.773407 2.417756
H 6.161911 5.637555 7.102030
H 2.625226 4.697340 3.404635
H 7.139955 0.858780 2.984293
H 7.947553 2.660642 8.779673
H 3.276705 6.153064 7.624624
H 0.144492 0.059667 0.551999
H 7.583107 2.109825 4.954614
H 1.858508 3.196616 5.526062
H 3.897500 3.001717 7.177217
H 3.381572 3.130151 0.352767
H 5.998286 4.077397 5.579094
H 3.783532 2.038623 6.032766
H 1.861105 3.092113 8.989385
H 1.763588 6.575404 8.696184
H 1.666537 3.172781 2.124333
H 7.558611 5.881661 1.587115
H 3.619716 7.045809 8.845333
H 6.006277 8.398715 5.223151
H 0.355720 4.730284 8.863639
H 0.883358 4.544393 2.590488
H 0.058384 8.201602 5.396137
H 4.634839 4.737564 5.064153
H 8.318119 7.666927 4.272695
H 7.738716 7.490643 7.566805
H 4.222938 0.161034 9.145299
H 2.493613 5.715422 5.120387
H 5.248419 7.044336 1.625865
H 1.485073 0.265631 6.790143
H 7.612020 4.328218 3.604757
H 5.951666 3.496100 8.989581
H 7.396794 2.508673 7.319045
H 0.376945 6.649866 3.048282
H 6.366056 5.037260 1.741120
H 3.757339 9.068009 5.834458
H 1.111402 1.388089 0.680445
H 6.377844 1.863716 5.671795
H 6.819272 3.042108 2.926179
H 0.143604 7.101957 8.670272
H 4.986411 2.033972 3.525072
H 8.951592 4.187746 5.678753
H 6.594544 5.616763 8.665588
H 1.269972 6.429931 5.677883
H 4.894179 4.526418 8.791002
H 6.408633 1.009283 9.029928
H 9.120704 1.038821 2.550190
H 2.663643 8.403893 5.038420
H 6.500500 6.307473 4.611782
H 5.787761 8.822588 6.737962
H 4.179119 3.299707 3.985347
H 2.782539 0.261192 2.769143
H 2.686465 8.754536 1.375864
H 3.914683 5.732771 3.027383
H 8.856321 0.429677 3.913083
H 1.027605 2.936203 4.231621
H 8.096231 5.399785 6.264259
H 6.860421 8.734402 9.067970
H 0.673237 1.418936 6.199319
H 5.828672 7.137804 3.343623
H 6.246941 0.602684 1.738705
H 0.513694 3.990109 7.394610
H 8.481361 8.775973 7.370590
96
Energy/monomer =  -0.300354  +-  0.00154298  eV
O 4.166256 4.496833 0.837513
O 0.004989 1.715739 0.697782
O 4.375794 7.429476 1.978871
O 6.962609 6.355509 1.626795
O 4.143911 6.174481 7.878359
O 6.396516 0.503551 3.151404
O 7.239809 2.548140 6.726672
O 8.519332 5.535549 5.788746
O 1.047897 4.227063 7.832253
O 5.459340 4.204186 4.861839
O 0.287988 2.992106 5.266862
O 6.987524 6.113085 7.857233
O 2.832254 2.006593 0.017654
O 2.426005 6.633838 3.730083
O 5.985125 0.628496 0.518997
O 1.201560 6.492329 0.113691
O 7.021900 3.770186 2.354846
O 5.904666 6.885684 4.551412
O 2.853718 8.553670 5.489933
O 3.288879 2.323534 6.477719
O 5.938867 0.227216 6.281195
O 2.127859 0.189274 2.023504
O 2.963674 3.595707 3.176152
O 8.876618 7.556757 4.008984
O 8.831576 1.319574 3.411544
O 2.758598 4.993311 5.745998
O 6.408987 3.071963 8.952622
O 3.245088 8.760469 8.062425
O 4.182140 1.037015 3.913994
O 0.429694 4.509099 2.399467
O 0.098073 0.255209 6.223290
O 8.665525 8.323463 8.546488
H 2.975381 8.823648 7.068685
H 3.134535 7.005698 3.051329
H 4.236821 8.043256 1.251279
H 5.968669 5.839737 7.725339
H 2.115665 3.667893 2.800224
H 7.356213 0.773094 3.383861
H 6.956178 3.429189 0.570905
H 3.655605 5.700882 7.176705
H 8.995362 0.918683 0.224412
H 8.201403 2.770598 6.445710
H 1.147641 3.102203 5.668283
H 3.271518 3.311306 6.278800
H 3.175056 2.735594 0.611372
H 6.048065 3.708962 5.529236
H 3.679999 1.983932 5.629448
H 3.293222 2.241057 8.354709
H 1.838013 6.985439 8.741287
H 0.319508 4.380474 1.441669
H 7.423709 6.959388 2.249048
H 3.945567 7.151362 7.711373
H 6.082363 8.458925 6.135675
H 1.093666 5.013416 8.424353
H 0.431159 5.521791 2.490839
H 8.917470 6.719780 4.649091
H 4.525585 4.025228 4.739511
H 7.883366 7.607956 4.197813
H 7.877621 7.680932 8.403383
H 4.184550 9.149425 8.035780
H 2.599919 5.518530 4.926191
H 5.309628 7.089515 1.798940
H 0.954264 0.574008 6.509100
H 6.471722 3.764083 3.152566
H 4.943544 4.110285 0.515375
H 6.941672 3.027733 8.053091
H 1.571241 7.214076 3.570180
H 7.001660 5.465681 2.010497
H 3.288614 9.037310 4.765724
H 0.956237 1.763414 0.495450
H 7.072278 1.560976 6.417490
H 7.880249 3.975248 2.741428
H 0.419016 7.195044 9.077397
H 5.136605 0.737018 3.593787
H 8.698357 4.549224 5.743793
H 7.328750 5.720827 8.639312
H 2.082972 5.062709 6.385482
H 3.948316 5.271440 0.261323
H 6.175628 1.685242 0.265132
H 8.839145 1.511195 2.504721
H 3.154337 7.636914 5.224796
H 5.661089 5.921865 4.681698
H 5.470554 0.445111 5.449830
H 3.861257 1.918661 3.667961
H 2.603736 0.393217 2.794339
H 2.538691 0.764635 1.270301
H 3.568004 4.175270 2.633228
H 0.371983 0.675042 3.542999
H 0.281431 2.234748 4.592226
H 7.910411 5.769611 6.494174
H 6.965433 0.387124 0.529788
H 0.087248 8.757993 5.510419
H 5.294821 7.295629 3.884897
H 6.263216 0.534021 2.144449
H 1.571905 3.548475 8.255768
H 8.777899 8.633097 7.575537
96
Energy/monomer =  -0.31145  +-  0.00134569  eV
O 3.867353 4.967618 1.426286
O 7.772739 1.007408 1.371443
O 5.153347 7.675808 3.001946
O 7.288144 6.303379 1.727952
O 4.886613 6.182063 8.419177
O 7.554388 8.749566 3.609208
O 7.453157 2.645851 5.426880
O 0.343722 6.425757 6.411044
O 7.918849 3.372973 7.763288
O 5.777670 4.218469 4.204500
O 0.530697 4.403482 4.693987
O 7.601393 6.297764 8.245706
O 1.677949 3.950274 8.875758
O 2.976406 6.254366 4.062047
O 5.264543 0.034795 0.063663
O 1.447503 7.124227 9.145118
O 6.453408 3.503228 1.596317
O 6.872877 6.280651 5.212789
O 2.685862 8.678477 6.917407
O 2.546136 2.803700 5.795538
O 6.397131 8.633416 6.785069
O 2.992285 8.559894 1.657650
O 3.856426 2.481810 2.731833
O 0.602140 7.001645 3.124444
O 1.165435 0.848895 2.702689
O 2.814043 5.611078 6.549821
O 5.133921 2.498421 7.539847
O 2.672775 1.428982 0.006647
O 4.385512 0.407189 4.794497
O 0.314064 4.555100 2.082156
O 0.397500 0.159206 5.705293
O 8.893802 9.060349 8.402578
H 2.548625 0.903118 8.382179
H 3.760459 6.831776 4.185737
H 4.578521 8.082072 2.313247
H 6.692052 6.105398 7.910050
H 3.069572 1.978312 2.898107
H 7.994405 0.140452 2.922786
H 5.929642 3.004746 7.270076
H 4.096755 6.165615 7.774892
H 8.316138 0.845535 0.525741
H 7.729473 2.732463 6.412773
H 8.913503 3.785502 4.973083
H 2.134931 2.053892 6.299202
H 2.301990 4.436891 0.326420
H 6.512564 3.624807 4.638299
H 1.835875 3.356075 5.411581
H 2.040084 2.984035 8.992801
H 1.406614 6.298444 8.697618
H 0.571249 4.450227 1.113719
H 8.048457 6.965827 1.637697
H 5.116078 7.122257 8.562896
H 6.546067 7.803964 6.339739
H 7.896585 4.350874 8.049476
H 0.517301 5.472689 2.351384
H 0.726731 7.985402 3.038696
H 4.935936 3.665062 4.188367
H 1.495162 6.673196 3.498994
H 7.987604 8.855019 7.995822
H 3.675740 1.418097 0.104354
H 2.692562 4.612974 6.600557
H 5.848532 7.247254 2.412892
H 8.708931 8.847437 5.594032
H 5.604875 3.086847 1.240974
H 4.364403 5.499230 0.700604
H 4.464839 2.847836 6.913523
H 2.879917 5.939890 4.984544
H 7.672482 5.431477 1.691100
H 3.347524 8.879552 6.194727
H 7.384855 1.969969 1.487756
H 7.707978 1.725563 5.200290
H 6.103268 3.543707 2.584856
H 0.839642 7.786666 8.736142
H 4.894941 0.029340 3.977691
H 0.012634 5.956453 5.670690
H 7.497511 6.228733 0.096692
H 1.938388 5.929850 6.784307
H 3.707744 5.601475 2.133545
H 6.103071 0.430253 0.542971
H 0.683510 1.607007 2.403255
H 1.808620 8.608569 6.307225
H 7.388610 6.640238 4.465257
H 5.689288 0.031621 6.271209
H 4.313440 1.322920 4.490759
H 3.416006 8.888730 0.876373
H 2.554328 7.721859 1.284393
H 3.632317 3.151865 2.048893
H 1.781068 0.616458 1.953288
H 0.438647 4.315315 3.737100
H 8.790847 6.394799 7.070361
H 5.458749 0.325827 8.311444
H 0.742646 0.255088 4.749387
H 6.291145 5.751065 4.592486
H 6.713061 8.626738 3.203003
H 8.429841 3.061342 8.533080
H 0.222566 0.260056 7.623944
96
Energy/monomer =  -0.289729  +-  0.00200637  eV
O 4.993219 4.793743 1.044479
O 7.491357 0.508001 1.886691
O 4.785145 8.537124 2.713007
O 6.537731 6.540750 2.738444
O 4.589526 7.174223 8.481611
O 7.253698 1.852776 4.246775
O 8.638768 1.585122 6.605831
O 9.117272 5.994846 6.248004
O 7.912497 4.745618 8.179160
O 5.308579 3.859549 3.829964
O 0.552851 3.690466 5.106726
O 8.425264 6.362969 0.963386
O 1.093481 3.563187 9.030667
O 3.132453 6.584985 3.851193
O 5.191182 2.018303 7.397574
O 1.997942 6.027906 9.124089
O 5.691425 2.003756 1.398893
O 6.862147 6.869763 5.407586
O 2.192750 8.380030 7.044217
O 3.055185 2.581185 5.030593
O 6.678060 8.851059 6.969567
O 2.810842 8.932502 0.604940
O 2.808497 2.995016 2.117916
O 0.583423 6.318553 3.540415
O 1.288353 0.612739 2.599882
O 3.143370 5.832184 6.436740
O 5.784690 4.428315 6.549230
O 2.699755 2.028925 7.736298
O 4.118592 0.114365 5.254730
O 8.445783 3.652505 2.574625
O 0.628792 8.537387 4.790593
O 9.138603 8.974310 9.009338
H 2.433859 1.141458 7.390064
H 3.634112 7.049069 3.229805
H 4.278197 8.687021 1.893146
H 8.718685 7.179681 0.631418
H 2.464810 2.056628 2.315804
H 7.873950 1.524454 4.947843
H 6.620932 4.642240 7.063949
H 4.433821 6.465940 7.750439
H 8.166850 0.228658 1.365468
H 7.901200 0.911156 6.714654
H 0.382706 2.944188 5.715565
H 3.259359 2.588934 6.014400
H 1.321515 4.561894 0.016547
H 5.909067 3.094475 3.900157
H 2.250622 3.053557 4.747377
H 1.891429 3.157464 8.600606
H 1.944379 6.549481 8.314843
H 8.682298 3.366387 1.676552
H 6.822122 6.732975 3.665869
H 5.350945 7.690620 8.191639
H 6.629698 7.989210 6.478353
H 8.018738 5.408828 8.954375
H 7.894941 3.029840 3.160602
H 0.292288 5.751051 2.823414
H 4.410240 3.564437 4.031089
H 1.620454 6.273622 3.500379
H 8.776635 8.993378 8.141887
H 3.713327 2.023788 7.752073
H 3.042501 4.887893 6.736608
H 5.543796 7.939747 2.561495
H 0.440292 7.599480 4.501675
H 5.368406 2.915149 1.113749
H 5.106029 5.463378 0.272696
H 6.110161 4.093472 5.624860
H 3.748457 5.883003 4.136201
H 6.012707 5.703026 2.663499
H 2.938888 8.598254 6.472987
H 7.000322 1.268896 1.451301
H 0.106306 0.863025 6.389237
H 5.167525 1.791590 2.182825
H 1.234787 6.223734 0.565893
H 3.896840 8.840454 4.403155
H 0.169441 5.331828 5.529048
H 7.649922 6.528400 1.560235
H 2.471466 5.991986 5.788464
H 4.022271 4.753845 1.080374
H 5.600427 1.831592 8.239993
H 0.385656 0.931905 2.481111
H 1.480174 8.461830 6.347433
H 7.765683 6.410696 5.736752
H 5.930051 0.149831 6.654595
H 3.972462 1.066332 5.111746
H 3.023387 0.625897 0.214128
H 3.287834 8.152435 0.102644
H 2.231040 3.374903 1.395794
H 1.550736 0.213150 1.787628
H 0.348704 3.338106 4.231836
H 8.715084 5.438761 7.080882
H 5.492491 2.988409 7.185049
H 0.874394 8.920149 3.960001
H 6.088624 6.247400 5.409949
H 7.452378 0.981425 3.770062
H 8.522721 4.015465 8.395324
H 0.968135 9.117382 8.860789
96
Energy/monomer =  -0.293826  +-  0.00136528  eV
O 4.478405 5.234158 1.190496
O 7.284380 0.090280 9.068717
O 5.529623 8.529243 3.460759
O 6.674352 5.958355 2.462298
O 4.901583 7.339710 8.814100
O 7.926169 1.260864 3.678083
O 7.994273 1.734434 6.390805
O 8.604886 5.842825 6.175467
O 7.283816 4.379415 8.166811
O 6.065853 3.412775 4.303809
O 1.546842 2.080322 5.788671
O 7.854153 6.724858 0.190044
O 0.653746 2.869112 8.595416
O 2.948608 5.902241 4.336571
O 5.679137 2.175139 8.425507
O 1.312436 5.595622 0.809193
O 4.593592 2.839082 2.037648
O 8.995329 8.380132 6.146897
O 2.688119 8.473617 4.847343
O 3.731797 3.977908 6.857161
O 6.013187 8.751539 6.423905
O 3.995350 0.333613 1.446387
O 2.107240 2.496378 3.009185
O 0.329101 4.927597 3.783310
O 1.160794 9.160322 1.712749
O 2.794557 6.283800 7.174120
O 5.670206 5.699077 5.619319
O 2.788142 0.936436 8.114159
O 4.654686 1.454206 5.235188
O 8.015634 2.953679 1.119804
O 8.768661 7.547800 3.366782
O 1.222076 8.104991 8.134883
H 2.866914 1.296345 7.158223
H 2.817637 6.843807 4.265020
H 5.440143 8.430038 2.521291
H 7.469534 7.651771 9.082173
H 3.061646 2.765288 2.829578
H 7.720233 2.065561 4.187237
H 5.915009 5.261795 6.477403
H 4.125619 7.044045 8.256842
H 8.159897 0.394860 0.064680
H 7.981658 2.007234 7.338055
H 0.597991 2.071355 5.913232
H 3.380079 4.851978 6.914397
H 1.002121 3.724696 8.743349
H 5.715527 3.283096 3.365384
H 3.007259 3.563102 6.396798
H 1.406618 2.322876 8.161096
H 0.831634 6.331965 0.521507
H 8.957316 2.649980 1.230735
H 6.996525 5.174434 3.011331
H 5.347934 7.600669 8.021291
H 6.627318 9.116982 7.080643
H 7.467321 5.267090 8.683411
H 7.502012 2.538505 1.807069
H 0.568184 4.009462 3.362836
H 5.940680 4.341237 4.743247
H 1.215275 4.984337 4.202600
H 1.961106 8.751322 7.953260
H 3.550349 1.530913 8.463868
H 2.132752 6.839745 7.742160
H 5.429617 7.634989 3.845327
H 9.033159 6.602672 3.491724
H 4.611718 3.652455 1.548369
H 4.837644 5.985596 0.666659
H 5.517124 6.654477 5.871342
H 3.806630 5.750177 4.675834
H 5.692037 5.682185 2.221916
H 3.341192 9.144372 4.727086
H 6.746423 0.927092 9.071197
H 8.445663 0.855801 6.398831
H 4.664621 2.055352 1.464608
H 0.784507 5.296662 1.599634
H 4.966814 0.945029 4.439122
H 8.292513 5.423083 5.409618
H 7.385633 6.337390 0.994241
H 2.701512 6.704020 6.327645
H 3.515696 5.481611 1.350788
H 6.049179 3.104371 8.509843
H 1.268142 8.499297 0.964110
H 1.906956 9.024337 5.032131
H 8.995289 8.409055 5.159369
H 5.332418 0.174342 6.079129
H 4.996541 2.418778 4.983523
H 3.019488 0.154068 1.584665
H 4.272635 8.896919 0.729975
H 1.775996 1.881923 2.332792
H 0.531254 8.731676 2.401544
H 1.708296 2.107247 4.842639
H 8.126691 5.274217 6.887090
H 5.697761 2.032170 7.431025
H 7.879652 7.449823 3.012934
H 8.760193 7.369972 6.284477
H 7.279077 0.643259 3.946282
H 7.778007 3.810720 8.789413
H 0.676903 8.440091 7.369974
96
Energy/monomer =  -0.339579  +-  0.0011237  eV
O 4.323115 4.160920 8.875420
O 0.425031 1.208943 0.720343
O 6.439435 8.630735 2.438685
O 5.583908 5.828861 2.125384
O 6.016358 7.399545 8.936509
O 7.851818 3.044754 4.251675
O 8.740281 1.882474 6.758791
O 7.330591 5.594242 6.231244
O 6.863210 3.919585 8.113432
O 5.059148 3.019910 4.850469
O 2.105900 1.144990 5.706544
O 8.873385 7.650130 0.380908
O 0.706201 3.519285 8.521211
O 1.460222 5.087678 4.325291
O 6.482202 1.581771 0.706266
O 1.329548 4.950404 1.506833
O 4.169548 2.988330 2.095711
O 8.710758 7.967564 6.106152
O 2.241195 7.580948 4.172837
O 2.302200 3.798593 6.251488
O 6.356136 0.212053 6.746811
O 3.907459 0.128216 0.935219
O 1.966276 1.924485 3.077261
O 8.255773 6.503355 3.801479
O 2.066198 7.380582 1.488738
O 3.008437 6.436409 7.746052
O 4.859530 6.212246 4.877657
O 4.111311 1.530486 7.743757
O 4.719504 0.010011 4.458101
O 7.825230 4.147391 1.916053
O 8.663884 0.092869 3.478995
O 1.604203 8.695668 7.797707
H 4.794419 0.921148 7.312897
H 2.094801 5.790720 4.304480
H 6.177771 9.105333 1.623464
H 8.785356 7.657269 8.609090
H 2.668696 2.475748 2.667015
H 8.488690 3.182515 5.006433
H 5.769427 6.017956 5.063960
H 5.635122 6.778812 0.408723
H 0.622121 0.409848 0.187244
H 8.972311 2.532206 7.545952
H 1.193751 1.439366 6.008194
H 1.788430 3.841374 7.064962
H 0.723973 2.672610 9.014626
H 4.827256 3.016301 3.879421
H 2.749626 2.895226 6.110468
H 1.029759 4.213858 9.160293
H 1.747882 5.898679 1.433576
H 8.643883 4.585308 1.556805
H 5.054109 5.673329 2.935288
H 5.710671 7.231879 8.060560
H 7.013322 8.682776 6.685688
H 6.016939 4.335384 8.454943
H 8.076834 3.974151 2.850600
H 7.899863 6.201321 2.951169
H 4.650550 3.823410 5.067465
H 0.018244 6.120398 3.682237
H 2.126113 0.232520 7.360012
H 3.853504 0.974506 8.513489
H 2.551662 7.361344 8.031794
H 6.210638 7.645006 2.283114
H 7.790677 9.083578 3.042340
H 4.180185 3.614084 1.334774
H 4.160902 3.430863 8.191390
H 4.630631 6.357328 5.782686
H 1.754547 4.383752 4.927802
H 6.320955 5.248187 1.963114
H 3.041995 8.159306 4.296801
H 8.605319 1.271453 0.885136
H 7.902766 1.499903 7.008013
H 4.246514 2.081271 1.778296
H 1.579865 4.629530 2.338014
H 5.296512 9.145885 3.694369
H 7.929112 5.342845 5.503633
H 7.889952 7.598328 0.488700
H 2.590335 6.387171 6.862402
H 3.897073 5.048744 8.632199
H 6.918232 2.409370 1.039487
H 1.169928 7.758005 1.212479
H 1.511038 8.113876 4.585414
H 8.581943 8.500242 5.283070
H 6.124217 0.582873 5.842954
H 4.535650 0.982567 4.589791
H 3.214666 8.651335 1.175452
H 4.667437 8.703868 0.649381
H 1.428915 1.508072 2.350791
H 2.029153 7.354667 2.495838
H 2.069225 1.313577 4.692460
H 7.179113 4.770371 6.770396
H 5.887554 1.773156 9.144910
H 8.772782 1.059837 3.448198
H 8.115687 7.144677 6.121912
H 7.031242 2.907743 4.647294
H 7.669397 4.209864 8.641486
H 0.882772 8.441525 7.103529
96
Energy/monomer =  -0.333262  +-  0.00172372  eV
O 4.464567 4.042889 8.395258
O 1.503508 0.326842 1.319695
O 5.185269 8.916848 2.847874
O 5.393743 6.298749 3.686093
O 5.832024 6.113317 0.626841
O 7.657855 3.611954 3.356067
O 8.129855 2.128654 6.178867
O 7.902843 5.762370 5.965654
O 6.885983 4.054482 7.788804
O 5.283380 3.200322 4.516649
O 1.121952 1.545056 4.918743
O 8.874390 7.143227 0.387960
O 1.315174 4.049262 7.617091
O 1.065199 5.620999 4.674289
O 7.007246 1.316642 1.044178
O 1.763194 4.465582 1.115608
O 4.793956 3.213782 1.745899
O 8.496776 8.295314 5.872873
O 2.334615 8.099709 4.761847
O 2.861056 3.682313 5.210119
O 6.512065 8.141672 7.777188
O 4.043968 8.604667 0.154668
O 2.449515 2.275774 2.658030
O 8.083984 6.708962 3.340918
O 2.380407 7.018945 2.017630
O 2.332102 6.460735 7.862288
O 4.472721 6.653939 6.313163
O 3.463909 1.363662 7.479343
O 5.424221 0.917017 5.438936
O 8.084932 4.208732 0.958687
O 8.212047 0.056491 3.248249
O 0.786724 0.543390 7.931435
H 4.234186 1.322256 6.816667
H 1.417859 6.543148 4.779767
H 4.643361 0.227805 2.230281
H 8.589390 6.350661 0.923294
H 3.411911 2.418289 2.656096
H 7.988791 4.426244 3.822877
H 5.110740 6.524165 7.019074
H 6.043660 5.677317 1.471034
H 1.168713 0.214377 0.379769
H 7.757104 2.834330 6.766048
H 0.333109 2.019876 5.244516
H 2.523223 3.832643 6.139513
H 0.924862 3.208836 7.321620
H 5.127655 3.426189 3.591787
H 2.399060 2.855201 4.908801
H 1.533676 4.107172 8.553729
H 2.016191 5.323449 1.579481
H 9.097883 4.295238 0.853474
H 4.879562 6.380421 4.545532
H 6.644604 6.590419 0.399027
H 7.245860 8.246098 7.091021
H 5.974958 3.948736 8.101614
H 7.999811 3.918234 1.859917
H 7.306799 6.283287 3.845234
H 4.370644 3.428079 4.921067
H 8.914950 6.228090 3.546655
H 1.544026 0.806299 7.360301
H 3.798035 0.810807 8.225191
H 1.890007 7.320421 7.893118
H 5.316186 8.021007 2.550704
H 8.136430 8.263033 2.944096
H 4.727366 3.691703 0.870155
H 3.990502 3.207091 8.100353
H 3.584353 6.688170 6.757580
H 1.926140 5.092991 4.673099
H 5.748162 5.429213 3.927338
H 3.373887 8.174427 4.627081
H 0.651338 0.233927 1.869560
H 7.399961 1.652522 5.826429
H 5.596493 2.725960 1.625459
H 1.881787 3.723792 1.764169
H 5.476610 0.310381 4.591698
H 8.796532 5.308649 5.766556
H 8.615599 7.064892 8.591633
H 1.750919 5.851186 7.371936
H 3.974236 4.863742 8.153989
H 7.692595 1.865791 0.574440
H 1.734998 7.716994 1.964277
H 1.893112 9.016408 4.833665
H 8.245438 8.681975 5.009007
H 5.798639 8.692323 7.462077
H 5.313617 1.744019 4.926423
H 3.248783 8.225471 0.457967
H 4.635875 7.835703 0.215296
H 2.267587 1.596947 1.995552
H 2.763743 7.090528 2.933445
H 0.980187 1.663813 3.866689
H 7.455452 5.316335 6.669478
H 7.074941 0.575970 0.510937
H 7.535387 0.565031 2.838906
H 8.356683 7.329582 5.811951
H 7.275825 3.106898 4.071287
H 7.380730 4.327629 8.566200
H 0.250103 0.163267 7.233124
96
Energy/monomer =  -0.328073  +-  0.00137931  eV
O 4.172892 3.712520 8.880419
O 0.901588 0.497581 0.768727
O 4.996369 9.120398 3.498765
O 5.729258 6.037141 4.366301
O 5.385938 5.373260 1.592549
O 8.238949 3.829885 3.815337
O 7.829467 1.757878 5.836026
O 8.468424 5.670086 6.886584
O 6.554043 3.560077 7.191371
O 4.830712 3.240598 5.204816
O 1.319993 1.532268 4.494016
O 7.213664 6.765673 8.979534
O 1.336246 3.727890 6.819211
O 1.253524 6.391406 3.442002
O 7.458172 1.572693 1.279715
O 1.470412 4.457134 0.120641
O 5.250524 3.048491 2.675946
O 8.947240 8.374393 6.708434
O 2.478498 8.353481 4.635634
O 2.552069 4.261130 4.260000
O 6.760677 0.325925 8.087098
O 4.397700 7.949691 1.055603
O 2.679260 2.512964 2.005724
O 8.063572 6.617474 2.521092
O 1.622428 7.186712 1.020105
O 2.365011 6.974497 7.011261
O 4.661036 5.913526 6.910540
O 3.954883 0.967299 8.733162
O 4.716906 0.807920 6.261786
O 8.109691 4.051674 1.058389
O 8.036475 0.007496 3.360859
O 1.581053 1.036803 7.612780
H 4.453937 0.936538 7.824571
H 1.942714 6.949217 3.904225
H 4.659497 8.756151 2.618353
H 7.777663 6.237260 8.440373
H 3.655279 2.466225 2.225180
H 8.117335 3.048417 4.379853
H 5.207196 6.184364 7.681915
H 5.123654 4.881636 0.781321
H 1.043669 0.904395 8.912240
H 7.337816 2.479824 6.294503
H 1.421720 1.274995 3.523734
H 2.040973 4.010688 5.126630
H 1.116887 2.801068 6.797926
H 5.202839 3.176488 4.212176
H 2.453940 3.527019 3.661840
H 1.423098 3.896179 7.885840
H 1.589267 5.482627 0.277995
H 9.043186 4.130920 0.736914
H 5.620883 6.354638 5.269471
H 6.357799 5.563459 1.362402
H 7.026954 8.618340 8.387744
H 5.779999 3.508624 6.472258
H 8.147073 4.135846 2.084348
H 7.349098 6.459509 3.165855
H 4.002495 3.849216 5.006062
H 8.935375 6.364711 2.902215
H 2.549958 0.872703 7.769491
H 4.369795 0.214931 0.113120
H 1.608342 7.277953 7.577431
H 6.012376 9.122601 3.491483
H 8.258909 8.331456 2.896202
H 5.294025 3.963877 2.424465
H 4.044709 2.814201 0.027873
H 3.776998 6.334287 7.016906
H 1.368344 5.429902 3.767888
H 4.962067 5.453417 4.171581
H 3.392267 8.682927 4.301476
H 0.312372 1.155670 1.139798
H 7.045885 1.242463 5.547779
H 6.083821 2.664377 2.382779
H 2.054937 3.937029 0.752342
H 4.588084 0.163012 5.587395
H 0.031290 4.993642 6.981370
H 7.800386 6.832166 0.665064
H 2.515636 7.799575 6.461279
H 3.823576 3.791132 7.963775
H 7.799013 2.437075 1.053027
H 1.306925 8.068344 0.747147
H 1.929295 0.075658 4.600111
H 8.427655 8.958254 6.096487
H 7.574664 0.530951 7.637323
H 4.560545 1.705610 5.739253
H 3.446987 7.652554 1.094772
H 4.893666 7.096842 1.199399
H 2.441040 1.811192 1.354509
H 1.419267 7.028006 1.952112
H 0.311981 1.528394 4.667041
H 7.695508 5.059393 6.894938
H 7.236228 1.078064 0.411547
H 7.840067 0.728650 2.695568
H 8.906915 7.433760 6.459458
H 7.603335 4.419591 4.269254
H 6.028620 3.302609 7.964406
H 1.213670 0.273510 7.103781
