96
lattice vectors: 9.163831 0.0 0.0 0.0 9.163831 0.0 0.0 0.0 9.163831 Energy/monomer =  -0.337061  +-  0.00137109  eV
O 4.510723 3.986719 0.393403
O 8.460221 3.208937 1.362658
O 2.088695 8.305255 0.927658
O 6.975756 6.548793 0.495891
O 3.216382 6.388462 8.687467
O 6.449623 0.293230 2.866125
O 7.015759 8.651311 5.503327
O 7.648296 4.908886 5.507253
O 8.960872 2.401894 6.795733
O 4.991177 3.428031 3.036764
O 1.642578 3.382084 5.162029
O 7.086255 4.014867 8.386528
O 1.890902 2.694639 1.119761
O 9.041461 6.809145 2.069064
O 7.911715 0.543644 0.569052
O 0.374734 4.973350 8.352012
O 7.360623 2.751192 3.800094
O 6.296654 6.006757 3.323049
O 4.135563 0.602845 5.607013
O 4.107248 3.718610 5.347758
O 6.061061 7.150968 7.365055
O 1.692380 1.405828 3.477033
O 3.875381 6.915186 3.640159
O 0.490074 6.618902 6.143383
O 9.059775 8.572572 4.165512
O 3.268586 6.387816 6.094178
O 6.066773 2.157562 6.533881
O 5.270327 1.106644 9.000549
O 3.774989 0.169292 2.553326
O 1.695778 4.939227 3.133967
O 2.754309 2.351523 7.374534
O 0.461808 0.013387 7.753579
H 5.410175 1.555857 8.165596
H 0.498781 7.529453 1.665677
H 2.818667 8.802327 1.458621
H 6.179790 3.897543 8.687552
H 3.997480 7.948104 3.323926
H 7.041645 0.943480 3.425332
H 7.062896 2.328047 6.459556
H 3.027388 6.637209 7.722549
H 8.388928 2.238608 1.106273
H 6.161859 8.496542 5.003346
H 2.695255 3.488443 5.146271
H 4.472747 3.789266 4.451615
H 1.742294 2.198523 1.983102
H 5.984214 3.289946 3.227400
H 4.743365 3.154667 5.805539
H 0.926438 3.020892 0.959005
H 1.191818 5.496866 8.632534
H 1.941565 4.283364 2.403196
H 7.780726 6.665946 1.075622
H 2.801054 7.195227 9.145724
H 5.060611 7.178172 7.296731
H 8.833523 3.166270 7.405893
H 1.030131 5.503778 2.701391
H 1.416907 6.326677 6.191439
H 4.842812 3.763631 2.162448
H 9.102760 5.981296 5.670356
H 0.270666 8.391925 7.205213
H 5.205413 1.732693 0.580098
H 3.592342 6.706597 5.229782
H 1.656400 8.932882 0.238782
H 2.033839 2.952510 7.072235
H 7.495576 3.482919 4.461843
H 3.815261 3.314396 0.417176
H 5.936633 1.173750 6.226159
H 0.008689 7.252742 2.905923
H 6.266114 6.382944 1.113960
H 3.925166 9.111155 6.301491
H 7.920546 3.578552 0.560683
H 6.759106 8.126891 6.335771
H 7.860287 2.885010 2.956353
H 9.001870 5.659667 7.923381
H 4.652201 0.548221 2.564403
H 7.231880 5.469160 4.813369
H 7.192400 4.917746 8.790491
H 3.425789 5.445300 5.929459
H 3.997169 4.745226 0.087604
H 7.000987 0.526910 0.209879
H 8.162705 8.762468 4.628956
H 3.487745 1.326503 5.897043
H 5.429073 6.354091 3.550070
H 6.319095 7.104548 8.331009
H 3.178037 0.673085 3.162365
H 1.389634 2.123650 4.174223
H 1.132891 0.644054 3.591691
H 3.012863 6.583785 3.295068
H 0.526589 8.259260 4.919448
H 1.269875 4.069307 4.641403
H 7.066790 4.830089 6.261343
H 8.369586 0.137533 8.909865
H 2.384375 2.199709 8.256913
H 6.855422 6.836211 3.120947
H 7.136460 9.129232 2.249448
H 0.602487 2.781451 6.341548
H 0.170080 0.787894 7.257782
96
Energy/monomer =  -0.344286  +-  0.00146575  eV
O 4.689863 3.985381 8.631052
O 8.943238 2.612109 1.194486
O 0.896011 0.101905 1.511019
O 7.591500 6.099490 0.107869
O 3.738772 6.637578 8.972109
O 6.107438 1.182519 2.634938
O 6.822563 0.210347 5.074655
O 7.456359 4.199292 5.037884
O 8.897970 2.220603 6.874682
O 5.383090 3.718122 2.145247
O 1.592639 4.670200 5.663295
O 7.409442 3.664691 8.392950
O 1.991721 4.059488 1.614416
O 8.853148 7.401601 2.788942
O 6.672641 8.629682 0.582590
O 1.155703 6.310961 9.115702
O 8.897881 2.408890 3.900132
O 6.769540 5.849049 2.847292
O 3.096659 8.592182 6.113940
O 4.169368 3.289113 4.892118
O 6.784617 6.841093 7.019368
O 2.265767 1.526064 4.589877
O 4.541663 7.114574 3.568296
O 0.117431 6.582411 6.724314
O 0.481157 8.523916 4.918083
O 4.296278 6.138398 6.309060
O 5.712761 2.141472 6.538833
O 4.471713 0.679841 8.052674
O 3.491494 0.113927 2.508215
O 1.967411 6.173418 3.189240
O 2.134634 2.324390 8.299611
O 0.002308 9.107381 8.357190
H 3.994175 0.168748 7.355506
H 0.143716 7.990760 2.120809
H 1.876959 9.040795 1.601898
H 6.413157 3.633874 8.515483
H 4.271294 7.915674 3.028587
H 6.223154 2.127061 2.343670
H 5.445766 1.472459 7.277131
H 3.632171 6.858330 8.033721
H 8.965089 1.621421 1.328762
H 6.592440 0.429502 4.141725
H 2.344553 4.083030 5.924861
H 4.767787 3.264271 4.111593
H 2.737082 3.584951 2.035483
H 6.004772 4.421565 2.289989
H 4.607226 2.734429 5.682398
H 1.191125 3.459880 1.790568
H 1.409599 5.361474 0.205930
H 2.056247 5.239253 2.746470
H 8.446625 6.144945 0.520185
H 2.866031 6.734647 0.181606
H 5.955502 6.355894 6.871996
H 8.183379 2.832685 7.155021
H 1.105019 6.557581 2.938781
H 0.621248 5.722769 6.613998
H 5.124644 3.786606 1.161641
H 8.265083 6.428827 6.568486
H 0.107857 8.295657 7.796228
H 3.701602 1.043307 8.569801
H 4.327293 6.640194 5.459994
H 0.710523 0.030714 0.528347
H 1.408485 2.606659 7.728918
H 8.366128 3.029911 4.421306
H 3.876218 3.472989 8.551443
H 6.054399 1.411737 5.911652
H 9.162854 7.827288 3.589967
H 6.892055 6.536002 0.695593
H 2.588850 7.818531 5.879779
H 8.378967 2.928306 0.351991
H 6.246972 8.665048 5.322523
H 8.793529 2.630430 2.974664
H 0.673056 6.477133 8.269884
H 4.430128 0.471667 2.484987
H 7.017067 4.683784 4.262178
H 7.526779 4.625644 8.552334
H 4.199236 5.209893 6.035707
H 4.493692 4.908822 8.688547
H 5.896363 8.842240 0.052154
H 8.650838 8.746408 5.158233
H 2.731665 0.171540 5.587350
H 6.096328 6.484712 3.188349
H 6.813543 6.930125 7.955541
H 3.086645 0.550354 3.359965
H 2.833360 2.363226 4.657180
H 1.311709 1.746260 4.382326
H 3.703795 6.513358 3.386266
H 0.425172 7.681079 5.418390
H 1.886592 5.062883 4.827419
H 6.705398 3.674657 5.464708
H 7.343779 8.787552 9.094652
H 1.620638 2.157793 9.082395
H 7.575273 6.385335 2.816621
H 6.327463 0.650468 1.830028
H 8.969180 2.363763 5.891157
H 9.116125 0.720772 7.720377
96
Energy/monomer =  -0.339521  +-  0.00168482  eV
O 4.122862 4.321202 0.065763
O 8.857909 1.830353 1.246108
O 2.212904 0.781201 8.915928
O 7.190737 5.940016 1.033544
O 3.925876 6.772906 1.274825
O 5.557495 1.180060 1.440869
O 6.441556 0.508013 5.124465
O 7.996417 4.475262 5.039492
O 8.884313 1.842748 6.998244
O 5.755216 3.933251 2.208596
O 0.641147 4.578093 6.866521
O 6.726042 2.958141 7.960869
O 1.819542 3.468550 1.856334
O 0.765377 9.001600 2.339898
O 6.846458 8.335766 0.447366
O 0.572646 5.286183 0.453930
O 8.233012 2.095270 3.864597
O 8.326370 6.686684 3.558953
O 3.033197 8.609944 6.119707
O 4.010739 4.163060 4.215178
O 5.909036 5.853788 7.327169
O 1.635824 2.484353 4.568465
O 5.212113 7.445549 3.814292
O 8.313180 6.884373 6.720496
O 0.358395 9.080422 5.233688
O 3.429375 5.436461 6.398156
O 5.254970 2.759342 5.848742
O 4.275830 8.155701 8.286079
O 3.648768 0.611029 3.052987
O 2.182379 6.143407 3.541704
O 2.689982 2.785976 7.075777
O 0.096934 8.662953 8.399496
H 4.763268 7.306483 8.111830
H 1.755590 9.055559 2.180285
H 3.056162 0.453764 8.622845
H 6.410258 2.569644 8.766206
H 4.503451 8.051096 3.723910
H 5.993024 1.987596 1.676975
H 4.490931 2.550281 6.459742
H 3.736761 7.530316 0.579775
H 0.143781 1.006519 1.509083
H 7.146412 1.040047 4.623535
H 1.545948 4.517359 6.534286
H 4.685830 4.509935 3.513059
H 2.505088 3.290109 1.099335
H 6.329113 4.723344 2.048677
H 4.597989 3.563730 4.805107
H 1.108129 2.782086 1.711258
H 0.929950 4.498691 0.964501
H 2.567682 5.269547 3.687809
H 8.100452 5.612304 0.763053
H 3.162959 6.748619 1.873161
H 5.031203 5.584121 6.910676
H 8.070838 2.213923 7.405681
H 2.557132 6.617986 4.321003
H 8.974517 6.180440 6.702598
H 5.216339 3.864193 1.335088
H 7.490983 6.469427 7.046286
H 8.806765 7.852481 7.956325
H 3.670357 8.341425 7.515737
H 2.989681 6.327528 6.308630
H 1.604050 0.063523 8.739886
H 2.228421 2.412141 6.280043
H 7.967073 2.965299 4.097958
H 3.845855 4.275776 8.316173
H 5.440098 1.909296 5.501286
H 0.688292 9.077178 3.398361
H 7.001654 6.821419 0.637082
H 2.098469 8.944155 6.049592
H 8.998804 2.027214 0.289868
H 6.258364 8.922695 4.565444
H 8.183827 2.106490 2.876100
H 0.298027 4.958855 8.720161
H 4.348882 0.939072 2.444219
H 7.794093 5.321899 4.596149
H 6.119569 2.750622 7.219080
H 3.553268 5.147972 5.457444
H 4.180316 5.269609 0.439671
H 6.369364 8.342074 8.774908
H 9.086394 0.676435 5.717771
H 3.450914 8.834415 5.290661
H 7.919550 6.509359 2.652890
H 6.009004 5.343153 8.149236
H 3.042789 1.358579 3.198795
H 2.088551 2.951605 3.786312
H 0.782927 2.140073 4.228243
H 5.175967 7.019705 2.932880
H 8.847906 8.369795 5.233103
H 0.066952 4.554019 6.087671
H 7.107983 4.317581 5.542145
H 7.800008 8.428505 0.228545
H 2.261798 2.194665 7.720936
H 0.123627 6.555391 3.486788
H 6.215910 0.528242 0.996002
H 0.266836 2.595597 6.769983
H 9.039606 0.332798 7.857591
96
Energy/monomer =  -0.301998  +-  0.00121367  eV
O 4.000920 3.921367 8.728165
O 8.185386 1.217838 1.904398
O 2.942896 0.785454 8.789206
O 7.543555 5.317436 0.830323
O 3.793863 7.419269 0.659374
O 5.053367 0.369258 2.117881
O 5.927657 0.622677 5.809247
O 7.449737 4.284435 5.109733
O 8.387125 1.652839 8.441833
O 5.662537 3.083969 1.208034
O 1.260516 5.342295 6.012595
O 6.689155 3.756960 7.670546
O 1.660693 1.853888 1.801220
O 1.057288 7.710233 2.891503
O 7.167920 7.817051 0.811416
O 0.913337 5.070979 9.104958
O 7.608219 1.810505 4.196752
O 8.166171 5.983559 3.412227
O 2.342599 0.119243 5.808172
O 4.877066 3.731677 3.681509
O 5.465266 6.488319 7.373519
O 0.966047 3.971150 3.863157
O 5.526747 7.240715 3.245848
O 8.157458 6.730876 6.655410
O 9.081354 8.834176 5.148682
O 3.556201 6.844380 5.358109
O 4.460918 2.531257 6.374071
O 5.361965 0.334909 8.559711
O 3.326685 1.593483 3.674537
O 3.253968 5.465415 3.028325
O 1.701255 2.754000 7.238285
O 0.943224 8.007058 8.962031
H 5.710150 0.375077 7.706293
H 1.617718 8.331834 2.273686
H 2.478265 1.061200 0.455366
H 7.049780 4.584622 8.059926
H 6.514936 6.917669 3.279009
H 5.749807 0.902009 1.695928
H 3.559661 2.222451 6.129784
H 4.286948 8.265169 0.919262
H 8.062622 0.253408 1.966973
H 6.501197 1.043932 5.088199
H 2.128095 5.889517 5.948430
H 5.087207 3.556127 2.692344
H 2.129925 1.877171 2.754802
H 6.159609 3.982955 1.109125
H 5.624430 3.817318 4.313241
H 0.705870 1.977241 2.046956
H 1.530151 4.623358 0.539827
H 3.986458 4.872985 3.345664
H 8.516783 5.339075 0.485239
H 3.818596 6.725603 1.316797
H 5.396057 7.283105 7.998323
H 7.623836 2.306438 8.105523
H 2.883789 6.123321 3.675232
H 8.840507 6.003174 6.573243
H 5.098328 3.144595 0.380929
H 7.245789 6.471337 6.820788
H 1.404740 7.136620 8.963008
H 4.365881 0.568477 8.554751
H 3.245382 7.855395 5.533779
H 2.424944 0.012837 8.590183
H 2.005291 3.356545 6.524512
H 7.771602 2.646988 4.643976
H 3.233650 3.518306 8.313811
H 4.943253 1.686116 6.107241
H 0.640312 8.221228 3.647920
H 7.339120 6.292335 0.732525
H 1.401019 9.094934 5.537313
H 8.253063 1.439160 0.900950
H 5.457922 9.094356 5.353452
H 7.752283 1.844316 3.217758
H 0.918770 4.460929 8.290196
H 3.815823 0.970719 2.974778
H 7.627234 5.244726 4.874553
H 5.648448 3.686000 7.676607
H 4.308473 6.967672 4.774767
H 3.796561 4.872076 8.873627
H 6.694771 8.541530 0.294674
H 8.555956 0.412733 4.809278
H 2.651830 0.610141 5.034524
H 7.952915 5.573301 2.517674
H 4.683501 6.499971 6.838124
H 3.943890 2.420153 3.749289
H 1.770228 4.334619 3.443436
H 0.105982 4.246008 3.485527
H 4.993595 6.399835 3.009926
H 8.541235 8.188208 5.595178
H 1.181723 4.721861 5.226110
H 7.248359 4.194159 6.099335
H 8.069732 7.909082 0.464821
H 2.213772 1.896527 7.238825
H 8.817654 6.670625 3.030913
H 5.464339 8.684188 2.378771
H 9.145669 1.978338 7.995302
H 0.673477 8.195554 8.052414
96
Energy/monomer =  -0.321945  +-  0.00154658  eV
O 4.064853 4.185909 0.035839
O 8.568695 1.039198 1.354442
O 3.084910 1.175313 8.971562
O 7.800121 4.151970 0.165307
O 3.952040 7.441494 1.305919
O 5.224638 0.444032 2.586208
O 6.093031 0.858744 6.690518
O 6.657254 5.146851 3.222464
O 8.284720 1.481274 7.995450
O 5.832995 2.390066 0.777070
O 0.200603 3.914149 4.698048
O 6.656296 4.009158 6.927123
O 1.592695 2.252444 2.229553
O 1.288874 7.951952 2.976799
O 7.596064 6.592437 0.539532
O 1.028783 4.896414 8.716477
O 7.638775 1.600876 4.193261
O 7.674130 8.079860 2.818528
O 2.242663 8.922776 6.639950
O 4.417693 3.833219 3.579048
O 4.874447 6.485380 7.295335
O 0.608327 5.373729 2.452761
O 5.723432 7.779050 5.080161
O 8.084862 5.994366 6.337585
O 8.892820 8.854940 5.761455
O 2.262434 6.363202 6.031579
O 3.871782 2.329439 6.018483
O 6.128088 8.848678 8.853594
O 3.097825 0.394544 3.766725
O 3.830557 6.416516 3.858502
O 1.320226 2.804471 6.793298
O 1.623915 7.357684 0.036845
H 6.074093 0.099936 7.925492
H 1.181205 8.174579 2.052669
H 2.835884 1.326539 0.747156
H 6.932423 3.965731 7.856492
H 6.219822 7.233328 4.495976
H 5.178181 1.386664 2.279371
H 3.807107 2.664974 5.102347
H 4.572837 8.237906 1.249609
H 7.955126 0.398437 1.701225
H 6.513320 1.725692 6.732276
H 0.004214 4.652949 5.304879
H 4.103813 3.526572 2.675890
H 2.119725 1.596074 2.714120
H 6.703401 2.921197 0.889947
H 5.431897 4.045415 3.505223
H 0.843933 1.777017 1.924023
H 1.282986 5.876076 8.708712
H 3.766643 5.456597 3.739625
H 8.769604 4.120942 9.129747
H 3.925222 7.120955 2.227362
H 4.925056 7.069459 8.091750
H 8.090540 0.567417 7.640973
H 2.971824 6.577309 4.359501
H 7.525099 5.248805 6.662671
H 5.215105 3.034792 0.327291
H 8.758536 6.050014 7.045724
H 2.570238 7.461639 0.408008
H 6.349306 0.568956 0.140744
H 2.123362 7.272536 6.433096
H 3.956316 1.529101 8.899622
H 1.063001 2.995965 5.854018
H 7.628599 2.424179 4.832346
H 3.195324 3.784047 8.913153
H 4.736762 1.831196 6.060711
H 2.088488 8.488437 3.361557
H 7.638655 5.069035 0.552829
H 2.462102 0.359948 7.385592
H 8.365804 1.305356 0.402979
H 6.135761 0.385701 5.767607
H 8.106128 1.973334 3.458434
H 1.132522 4.628858 7.766083
H 3.191348 0.651515 4.730040
H 6.745025 5.949225 2.677512
H 5.702993 4.113355 6.933979
H 3.125127 6.151306 6.358008
H 4.046683 4.998055 8.721980
H 7.089548 7.283463 0.005753
H 8.392943 0.440888 5.406841
H 1.297524 9.135616 6.413178
H 7.736144 7.538751 2.010471
H 5.322223 6.780910 6.495722
H 3.990009 0.239094 3.296782
H 1.337199 4.940613 2.097473
H 0.967833 6.327769 2.626741
H 4.834681 7.348363 4.939819
H 8.335313 8.062061 5.599524
H 0.565793 4.372046 3.888815
H 7.563931 5.026603 3.602698
H 8.497951 6.736335 0.254347
H 2.295316 2.590687 6.614109
H 8.632976 8.083413 3.117872
H 5.932781 0.224981 3.309227
H 9.090505 1.735556 7.596522
H 1.687652 8.029523 8.440172
96
Energy/monomer =  -0.311694  +-  0.00142574  eV
O 5.006192 5.187625 0.722871
O 9.002962 3.264633 2.337314
O 3.148796 1.070771 8.861010
O 7.556595 3.233128 8.563720
O 4.195513 7.804655 0.987699
O 6.006823 0.867530 2.430503
O 5.427020 1.083934 6.572872
O 6.543331 4.199189 3.456885
O 0.001890 0.957307 8.237401
O 5.361197 2.596674 0.686236
O 8.997744 5.235376 4.398251
O 5.401219 4.141715 6.828161
O 2.204586 2.060586 1.965901
O 0.213190 8.626054 2.900925
O 8.284082 5.524282 0.592152
O 2.270154 4.571183 8.867824
O 7.151179 1.931166 4.350952
O 6.711290 7.184760 2.469967
O 2.684115 8.970874 6.432175
O 3.973755 3.769075 3.455637
O 5.811685 6.726649 7.239945
O 1.781566 5.430485 2.141089
O 5.201567 8.038044 4.689808
O 8.267007 6.341746 6.847071
O 0.347453 8.282430 5.562035
O 3.007649 6.771976 7.357145
O 3.376310 2.540259 5.579535
O 6.735113 8.852621 9.122567
O 3.029031 0.109726 3.453131
O 3.686486 6.108555 4.438800
O 0.909891 3.353068 6.551578
O 0.563524 7.844215 0.306111
H 6.465354 8.913859 8.212602
H 9.027820 0.315567 2.613176
H 2.755055 1.495297 0.523603
H 5.915634 3.645013 7.515567
H 5.888193 7.970170 3.952121
H 5.657729 1.591541 1.753328
H 3.903170 2.696084 4.703440
H 3.757507 8.643254 0.563763
H 0.499967 3.822406 2.704766
H 6.054905 1.574188 5.996169
H 8.792968 5.428553 5.366444
H 3.315437 3.531357 2.708837
H 2.581101 1.339074 2.612957
H 6.227295 2.858952 0.304393
H 4.922199 3.890022 3.160470
H 1.242471 1.870472 1.941524
H 2.480484 5.363386 8.255017
H 3.784486 5.217039 4.010173
H 8.373706 2.816815 8.247698
H 4.721905 7.990168 1.775312
H 5.863713 7.317906 6.401732
H 8.245136 0.922218 8.560716
H 3.460089 6.037518 5.404751
H 7.246920 6.470071 7.059450
H 5.120000 3.423032 1.176698
H 8.598208 5.778704 7.518603
H 1.237157 7.412379 8.901985
H 6.036882 8.227458 0.246464
H 2.888409 7.620622 6.920639
H 4.049476 1.387725 8.708236
H 0.549490 3.581066 5.678203
H 8.028587 2.257855 4.228003
H 4.382034 4.867711 0.020995
H 3.875700 1.783921 5.996088
H 0.477928 8.080935 2.140870
H 7.824849 4.116894 8.950113
H 2.877366 0.146500 7.346598
H 8.187647 3.729747 2.674054
H 5.286438 0.260914 6.044337
H 6.824868 1.561758 3.449699
H 1.802087 3.936232 8.255782
H 2.343540 9.121620 4.112298
H 6.810941 5.010490 4.005398
H 4.571532 3.629736 6.712171
H 3.886256 6.871259 7.660308
H 4.496445 6.007477 0.893351
H 8.535490 6.390001 0.117953
H 0.057474 8.049783 4.676076
H 1.702505 8.915788 6.234747
H 6.406614 6.354537 1.956346
H 5.527783 5.778257 6.951028
H 3.895768 9.026477 3.908295
H 1.960643 4.992956 1.277869
H 2.281162 6.250997 2.035863
H 4.763181 7.119645 4.668982
H 9.096824 7.631563 6.187238
H 0.749168 5.516148 4.300378
H 6.752013 3.395022 3.944297
H 9.136590 5.045280 0.956408
H 1.817523 3.058652 6.208208
H 7.678025 7.298955 2.319372
H 6.622779 0.484589 1.818941
H 9.139814 0.524769 7.387904
H 0.374824 8.670574 8.991588
96
Energy/monomer =  -0.328944  +-  0.00170284  eV
O 5.032206 5.938258 2.127455
O 0.077167 3.264790 4.029579
O 2.877035 1.557606 8.590212
O 7.345315 4.374123 7.750780
O 2.404797 7.141190 0.951297
O 6.909987 0.403318 2.073440
O 5.394155 1.294345 6.278215
O 6.177755 3.235920 2.234313
O 8.896813 1.960885 8.109292
O 4.881697 3.789357 8.785932
O 0.514015 5.734281 3.970601
O 6.029867 4.666253 5.012902
O 0.817176 1.616444 1.490419
O 1.318310 8.768573 3.353096
O 8.212288 4.665736 1.145802
O 1.498767 4.140058 7.658206
O 7.812421 1.439704 4.843457
O 7.651484 7.024134 2.782455
O 2.841009 8.260885 7.130039
O 3.702146 3.389061 2.845333
O 6.363180 7.154129 7.177379
O 1.632958 4.519759 1.564691
O 4.793796 8.257210 5.073770
O 9.099951 6.192832 6.481493
O 8.247588 8.851682 6.840590
O 3.960568 5.950114 7.519539
O 3.538581 3.191573 5.726880
O 5.811447 0.465053 8.747067
O 3.840866 0.177677 2.505339
O 2.893041 5.885426 4.942170
O 1.379015 0.927698 5.669162
O 0.003996 8.288015 0.291866
H 5.128493 0.661516 8.083792
H 1.275652 9.102142 4.323930
H 2.299296 1.667412 0.201540
H 6.581414 4.606898 5.792776
H 5.511035 7.634941 5.394190
H 6.829128 1.426482 2.078613
H 3.490318 3.331536 4.730104
H 1.558222 7.570224 0.664684
H 0.314764 3.033318 3.134583
H 6.324445 1.385678 6.240857
H 0.574075 6.001267 4.977702
H 3.857302 2.494541 2.554555
H 0.564279 0.858605 2.004294
H 5.863385 3.811113 8.546466
H 4.578697 3.764338 2.678803
H 0.302228 1.565783 0.732028
H 2.227167 3.795754 7.144621
H 3.602889 5.858998 4.313872
H 7.943063 3.621247 7.909159
H 2.899031 7.931972 1.369037
H 5.352187 6.911820 7.342235
H 0.004025 1.245603 7.503623
H 3.350078 5.611516 5.689189
H 0.527465 5.571198 6.926945
H 4.871292 3.885125 0.600310
H 9.048087 7.098599 6.849691
H 8.568602 8.220750 1.097421
H 6.310636 8.924665 8.293694
H 3.176107 6.485163 7.641994
H 3.620589 2.094464 8.801919
H 0.810565 1.486413 5.111293
H 8.164606 2.288947 4.446014
H 5.572081 6.407868 2.739302
H 4.254089 2.404994 5.764192
H 1.224726 7.811487 3.391181
H 7.765853 4.891084 8.502012
H 2.997327 8.747035 7.963130
H 0.084092 4.238619 4.012306
H 5.247158 0.473050 5.818673
H 7.363799 0.916718 4.180467
H 1.783849 4.068557 8.586799
H 2.973505 0.078686 2.946618
H 6.943307 3.666426 1.687773
H 5.182257 4.330141 5.394608
H 4.039785 5.237066 8.202014
H 4.383916 6.561190 1.827741
H 8.228525 5.294520 1.896257
H 7.985245 0.167675 5.972059
H 2.178992 8.777712 6.674714
H 7.466874 7.950331 2.644364
H 6.929135 6.293310 7.216370
H 4.434529 8.913414 3.191240
H 1.798919 5.491214 1.542343
H 2.548769 4.127897 1.845912
H 4.062867 7.971085 5.569726
H 7.490301 8.228251 7.134377
H 1.388891 5.761233 3.555781
H 6.360525 3.557252 3.123057
H 0.050622 4.474757 1.050693
H 2.110008 1.504150 5.787473
H 8.396675 6.895353 3.387225
H 6.279423 0.157811 1.377453
H 0.430742 2.692374 7.968371
H 8.595543 8.826210 8.828389
96
Energy/monomer =  -0.326251  +-  0.00168872  eV
O 4.397005 5.792093 1.901587
O 0.368586 3.664267 4.239804
O 2.396405 1.942037 1.780719
O 7.530466 3.589638 7.861667
O 2.753516 7.837049 1.261609
O 5.818371 0.299036 1.423436
O 5.578787 1.994948 7.194493
O 6.167890 2.914536 1.870094
O 9.142974 0.658348 8.131740
O 4.128348 3.298602 9.045633
O 8.383403 6.054202 4.370733
O 5.700744 4.456771 4.170041
O 8.778249 1.739207 1.446158
O 1.475070 7.707756 3.950458
O 8.194815 4.851411 0.858722
O 0.770118 3.020448 6.941012
O 7.512003 2.359695 4.452661
O 7.159146 7.311070 2.041804
O 3.276130 0.314168 8.172701
O 2.743506 4.127883 3.405341
O 7.678343 6.041246 6.763535
O 1.541208 4.530196 9.023701
O 5.766335 8.441264 5.186858
O 1.244575 6.521932 7.289745
O 8.317292 0.069623 5.590580
O 4.589544 5.868219 8.066108
O 3.966337 3.805768 6.074892
O 5.940536 8.011272 8.218281
O 4.044729 0.229458 3.415642
O 3.178077 6.426683 5.295970
O 2.202845 0.949893 5.513248
O 0.234308 7.843101 0.517473
H 6.158118 8.515783 9.043543
H 1.645401 8.667954 3.751434
H 1.493931 1.747813 1.393925
H 6.533633 3.945763 4.453999
H 6.745348 8.570039 5.208478
H 6.174536 1.160333 1.755977
H 4.323966 3.767073 5.142971
H 1.856682 7.508005 1.277267
H 1.209788 3.867542 3.866965
H 6.403507 2.571343 7.451664
H 8.011139 6.262538 5.270997
H 2.906921 3.368839 2.849744
H 8.765945 0.835313 1.916519
H 4.300263 2.590644 8.365939
H 3.195558 4.977257 3.096848
H 8.614752 1.410679 0.551823
H 0.684393 3.382852 5.991117
H 2.750795 6.526228 6.181163
H 8.476995 3.203666 7.662436
H 2.651589 8.438836 0.492728
H 7.106458 6.655266 7.297778
H 8.659209 0.230840 7.319078
H 3.122760 5.427544 5.411749
H 0.391340 6.146630 6.993164
H 4.874554 3.128137 0.475802
H 0.853124 7.096275 8.015893
H 8.636867 7.513682 1.018673
H 5.495505 7.155056 8.443530
H 4.252505 5.560868 7.202421
H 3.037163 1.736699 0.992247
H 2.160688 1.837268 5.825193
H 8.410749 2.817812 4.194663
H 5.141064 6.175727 2.408472
H 4.634620 3.437404 6.725688
H 2.242954 7.242184 4.367334
H 7.513957 3.895885 8.820686
H 4.200365 0.004692 8.223896
H 9.120774 4.528749 4.329260
H 5.738671 1.385763 6.469907
H 7.066378 2.115946 3.612580
H 1.264661 3.610629 7.506360
H 3.653573 8.761552 2.840226
H 6.845417 3.506233 1.543256
H 5.810553 5.361310 4.536542
H 4.319550 5.131006 8.621676
H 3.875108 6.523796 1.467948
H 7.870580 5.636761 1.315656
H 8.233935 0.948841 5.132078
H 3.026915 0.563120 7.224939
H 6.816808 8.234332 2.167189
H 7.639082 5.099976 7.049417
H 4.809518 8.946857 4.018206
H 1.391689 5.289469 8.424946
H 2.486161 4.357964 0.043555
H 5.499957 8.097647 6.062346
H 9.163332 8.901985 5.106357
H 0.100784 6.515442 4.244838
H 5.577673 3.384901 2.526049
H 9.127267 4.745236 1.078903
H 2.753737 1.156261 4.630607
H 7.657844 7.031625 2.841883
H 5.002990 0.183255 1.975652
H 0.386174 1.498238 7.841348
H 0.004075 8.658574 9.115354
96
Energy/monomer =  -0.326263  +-  0.00132138  eV
O 4.320716 5.969056 2.157452
O 0.446309 4.216020 2.986490
O 2.157847 1.304932 2.446745
O 6.827742 3.470382 7.381271
O 3.213200 7.754482 0.838599
O 5.517812 0.784859 1.233635
O 5.234249 1.375063 6.834072
O 5.893923 3.769163 3.460109
O 0.319479 0.052182 8.812551
O 4.291335 3.374397 0.455314
O 8.332283 6.551942 3.721946
O 5.932176 5.244798 5.528518
O 7.912359 1.086861 1.580411
O 0.778397 8.664391 3.789129
O 7.568785 3.756849 0.925866
O 0.347840 3.496959 6.837886
O 8.229901 2.469811 4.607020
O 6.842327 6.241260 1.461680
O 2.907592 0.423972 7.880996
O 2.913438 4.365259 3.884561
O 8.858208 6.189965 6.511299
O 1.389885 3.664734 0.300476
O 5.549488 8.402634 4.106976
O 2.082551 7.312560 6.544582
O 8.368973 0.088001 6.180481
O 4.303308 5.959730 7.951529
O 3.293758 3.884633 6.800541
O 6.579103 7.057101 7.935297
O 4.522118 1.799893 4.345195
O 3.414192 7.342509 4.221968
O 1.807937 1.659383 5.196613
O 0.848383 6.535038 0.818018
H 6.428299 7.759840 7.344027
H 0.886084 0.315764 4.180460
H 1.833851 1.642161 1.568740
H 5.937108 4.622485 6.277159
H 5.853038 8.619001 4.963605
H 6.501135 0.836021 1.233582
H 3.147554 4.093604 5.843473
H 2.343199 7.312287 0.668874
H 1.282145 4.434617 3.442731
H 5.828882 2.011660 7.157054
H 8.086304 6.485566 4.662379
H 2.947792 3.449113 3.564091
H 8.508760 0.995282 2.403145
H 4.580185 2.375728 0.596475
H 3.563348 4.799596 3.228843
H 8.348692 0.739875 0.794450
H 0.843308 2.785919 6.423931
H 2.960286 7.244266 5.070071
H 7.791378 3.450061 7.121996
H 3.319669 8.470348 0.249412
H 8.243422 6.270394 7.295326
H 9.002234 9.080505 8.033855
H 3.357625 6.614292 3.565895
H 1.165497 6.937181 6.434328
H 5.023905 3.795768 0.985758
H 2.510470 6.789269 7.330893
H 0.906799 5.649718 0.391757
H 5.734335 6.543042 7.919783
H 3.914391 5.119599 7.668240
H 3.046186 0.910392 2.197521
H 2.462083 1.059441 5.633762
H 8.823031 3.038293 4.184812
H 5.326611 6.112529 2.130248
H 3.708191 3.020304 6.966598
H 1.675856 8.214308 3.873846
H 6.909962 3.778124 8.331158
H 3.713802 0.855497 7.622647
H 9.041931 5.005300 2.983929
H 5.018058 1.647410 5.835655
H 7.334632 2.797573 4.210868
H 0.761777 3.595721 7.735934
H 4.926435 2.401298 3.686430
H 6.331648 4.055150 2.644279
H 5.234527 5.910404 5.442633
H 4.197618 5.933521 8.977893
H 4.029001 6.723841 1.610130
H 8.178018 4.472583 1.202472
H 8.381705 1.024224 5.874169
H 2.611360 8.939215 7.205740
H 6.843956 6.776269 0.627459
H 0.006877 5.230297 6.473398
H 5.023321 0.955065 4.174464
H 2.337441 3.611684 0.486878
H 0.911469 3.721118 1.171558
H 4.610549 8.075219 4.170400
H 8.674728 8.788154 5.352811
H 8.811040 7.388876 3.642320
H 5.885625 4.390265 4.254847
H 7.952003 2.879313 0.972008
H 2.231342 1.621631 4.264604
H 7.619809 6.609298 1.993919
H 5.459070 0.101571 1.912552
H 1.124301 0.604133 8.529733
H 0.473070 7.304127 0.310937
96
Energy/monomer =  -0.333258  +-  0.00121635  eV
O 3.826257 6.261596 1.874826
O 0.419077 4.583935 2.921598
O 2.607729 1.945809 2.189832
O 7.634743 3.740557 6.646531
O 2.495792 8.466912 1.759996
O 5.027443 0.390363 0.243092
O 5.740375 1.683294 7.235625
O 5.269918 2.403603 2.137891
O 9.096477 0.292835 8.618891
O 4.788785 3.968092 8.701823
O 8.357423 7.040111 3.723276
O 5.741875 4.136846 4.671425
O 7.333155 0.570437 1.634186
O 1.783412 7.651414 4.019749
O 7.546473 4.162389 0.064872
O 0.579144 2.779789 7.869071
O 7.846271 2.345781 3.489865
O 6.569197 5.571399 2.323080
O 2.850074 8.856382 7.902955
O 3.170681 4.292643 3.739953
O 8.422488 6.197605 6.209553
O 1.734574 4.197691 0.804340
O 6.043797 8.778254 4.411607
O 2.008285 6.201456 7.213996
O 8.356888 0.826269 6.065217
O 4.855539 6.398670 7.989715
O 2.931980 3.787682 6.672431
O 6.912922 7.748259 7.638628
O 4.295246 1.555500 4.909257
O 4.348262 6.737690 5.274693
O 1.735229 0.738047 5.626822
O 0.785599 7.174548 0.224560
H 6.544944 8.459473 7.121918
H 1.538893 8.387079 4.722450
H 3.580441 2.031828 2.132251
H 6.504301 3.987303 5.316987
H 6.704556 8.542379 3.695573
H 5.503978 1.011467 8.824227
H 3.053032 4.098889 5.729848
H 1.751676 8.341355 1.068274
H 1.354574 4.583479 3.282873
H 6.571638 1.958142 6.759565
H 8.263282 6.763836 4.688043
H 3.028502 3.481174 3.218383
H 7.686747 1.144852 2.375556
H 4.976452 3.299428 7.954460
H 3.793224 4.882853 3.164705
H 8.051348 0.553678 0.910138
H 1.177777 2.694133 7.175089
H 4.010337 6.369809 6.111935
H 8.336331 3.220232 7.048667
H 2.673837 0.313351 1.654094
H 7.794970 6.728912 6.893914
H 8.454862 0.278203 7.844885
H 3.550230 7.042462 4.762951
H 1.104146 6.218080 6.776830
H 5.102029 3.511691 0.389685
H 1.589120 6.462179 8.132633
H 9.066182 6.685438 0.242662
H 6.172974 7.217013 7.890223
H 5.024688 5.410205 8.197372
H 2.347165 2.616490 1.542232
H 2.090736 0.384837 6.491065
H 7.978221 2.133102 4.439167
H 4.821230 6.369894 1.937761
H 2.483938 4.630313 7.038054
H 2.100755 8.185037 3.150590
H 7.112834 3.988550 7.466209
H 3.589193 9.067934 8.582592
H 0.038935 5.446137 3.199158
H 5.117337 1.540474 6.597351
H 8.523038 3.128640 3.413640
H 0.977442 3.349891 8.548891
H 4.795049 2.436271 4.777848
H 5.909097 1.636018 1.941983
H 5.144463 4.722941 5.181049
H 4.388613 6.868682 8.738552
H 3.545821 7.245382 1.819726
H 7.019627 4.608115 0.723859
H 0.145473 0.786284 5.810764
H 2.841291 7.949002 7.632439
H 7.262301 6.205915 2.482438
H 7.988444 5.319411 6.415939
H 4.747497 0.763953 4.451811
H 2.619464 4.507868 0.670001
H 1.105387 4.409258 1.621340
H 5.627086 7.918034 4.667309
H 7.922155 0.233195 5.424827
H 0.100030 7.415577 3.646162
H 5.500035 2.887752 2.907648
H 8.027217 3.518971 0.607510
H 2.480989 1.230140 5.151361
H 6.467793 5.092194 3.142880
H 5.602417 0.169558 0.990855
H 0.499484 1.089259 8.403219
H 0.531596 8.044063 8.989720
96
Energy/monomer =  -0.314888  +-  0.00144765  eV
O 2.960705 5.145870 2.397854
O 9.151116 2.690899 2.102262
O 4.009523 0.147917 2.214516
O 7.856010 4.045683 7.328301
O 1.412361 0.101567 2.828446
O 5.126078 9.017903 9.038027
O 5.346631 1.968518 7.406894
O 5.692168 3.604099 2.719292
O 7.900917 0.588898 7.858131
O 4.701552 4.442778 0.326907
O 8.383775 5.296118 2.560439
O 6.955329 5.193303 4.765219
O 6.691780 1.268173 1.645592
O 1.160353 6.704369 3.852704
O 7.214999 5.815185 0.157692
O 0.922996 3.519433 6.178577
O 7.835303 2.398338 4.744123
O 5.021824 6.924896 2.365720
O 2.031888 7.149393 0.606257
O 2.163472 2.911173 4.170879
O 0.672805 7.149253 6.342698
O 2.694429 2.442973 0.391864
O 6.979916 8.341689 3.535540
O 2.392082 5.374321 7.469375
O 0.925406 0.391943 5.484637
O 4.804563 7.075053 7.236944
O 4.312934 4.608195 5.587361
O 7.239692 8.005482 6.209903
O 4.858537 1.164322 4.568491
O 3.487151 8.003518 4.831126
O 2.641661 0.990471 7.382595
O 8.835003 8.132766 0.678055
H 7.122637 8.321742 5.212541
H 1.102934 6.844469 4.847222
H 4.411805 0.627719 2.959651
H 7.588887 5.131084 5.525287
H 6.419091 7.504756 3.321086
H 4.861286 0.523095 8.301052
H 3.649869 4.867985 4.886576
H 0.926354 0.768982 2.269854
H 8.678729 2.483823 2.915807
H 6.308650 2.101155 7.374890
H 7.723414 5.020378 3.274856
H 3.022902 2.553196 4.413200
H 6.963596 0.809571 2.505012
H 5.149877 3.849285 8.841978
H 2.332214 3.393669 3.321201
H 7.514115 1.461233 1.196595
H 1.470090 3.478009 5.395091
H 3.916859 7.670385 5.672702
H 8.753828 3.697659 7.159267
H 2.315171 0.163575 2.395074
H 0.889964 8.143227 6.237356
H 7.524596 9.116749 7.221993
H 2.697379 8.334716 5.191409
H 1.668131 5.958201 7.023225
H 5.184322 4.336718 1.240039
H 2.425991 5.944229 8.392752
H 8.127276 7.400705 0.746471
H 6.583451 7.287939 6.295317
H 4.121676 6.454229 7.530464
H 4.556693 0.384045 1.411308
H 2.538919 0.131199 7.766194
H 8.733943 2.398524 5.126178
H 3.079968 5.146338 1.432200
H 3.847645 4.998291 6.389937
H 1.571288 7.485558 3.522506
H 7.830019 4.818368 7.919325
H 2.695452 7.308785 1.327285
H 8.991576 3.619179 2.066181
H 4.854758 2.134301 6.561402
H 7.441295 3.197682 5.243616
H 1.560765 3.907388 6.840464
H 5.792261 1.166949 4.862370
H 6.153925 2.812261 2.376644
H 6.085183 5.188705 5.169004
H 4.936880 7.630052 8.055553
H 2.168604 5.684504 2.637911
H 6.296528 5.785934 0.500575
H 1.457087 1.096439 5.977811
H 1.200445 7.627383 0.833062
H 4.236073 6.576842 2.874181
H 8.832293 7.161907 6.267133
H 4.402724 0.302534 4.815680
H 3.438938 3.202288 0.330644
H 2.004454 2.930627 0.775706
H 7.851782 7.973947 3.316420
H 1.128008 0.488863 4.486990
H 9.094414 5.852991 3.090169
H 6.107214 3.873232 3.530848
H 7.798017 5.561478 0.935619
H 2.782669 1.630157 8.145687
H 4.815526 7.769254 1.997989
H 5.853406 0.259211 0.406426
H 8.309792 1.384271 7.339489
H 8.737245 8.711455 9.023109
96
Energy/monomer =  -0.320256  +-  0.00134206  eV
O 1.658085 4.693965 1.362253
O 0.040728 2.627815 3.778794
O 4.374619 9.012944 2.335981
O 7.804247 3.872949 7.757186
O 1.691009 0.266734 2.236584
O 6.071193 0.816026 0.248769
O 5.082079 2.840244 7.922348
O 5.950796 3.404509 2.213881
O 8.313798 0.472143 6.771664
O 4.449146 5.441210 0.401778
O 8.063067 4.708918 3.011053
O 6.316795 5.276652 5.753039
O 7.492783 1.358675 2.528136
O 0.636580 6.925739 2.322125
O 7.981007 6.075670 0.202774
O 0.922249 2.938669 6.459277
O 6.537603 2.054870 5.641690
O 5.209609 6.423006 2.802845
O 2.512910 7.837275 8.894475
O 3.456702 3.632518 3.314412
O 0.991183 6.619241 5.178459
O 0.760907 2.357226 1.070932
O 7.336867 7.998241 2.966215
O 2.045561 5.100503 7.357054
O 1.550378 0.188706 5.126297
O 5.844079 7.543243 8.398824
O 3.871897 5.784476 4.874315
O 7.687852 7.240979 5.580033
O 4.553554 0.495186 4.863392
O 4.058760 7.849752 6.683703
O 2.773003 1.644081 7.738508
O 9.104770 8.700604 0.347552
H 7.378587 7.353032 4.684638
H 0.833851 6.815751 3.266811
H 4.549158 0.104781 3.314968
H 6.592381 4.510546 6.380706
H 6.579655 7.368346 2.726178
H 5.691407 1.625046 8.850403
H 3.069276 5.353718 4.718102
H 1.297131 0.975589 1.684119
H 0.406020 2.495440 2.920492
H 5.694395 2.596791 7.203872
H 7.229947 4.579246 2.615024
H 3.517043 2.887929 3.943596
H 7.581602 0.377274 2.589259
H 4.670368 4.605595 9.066337
H 2.585652 3.577613 2.886225
H 8.231911 1.683749 3.093775
H 0.799912 2.886367 5.514738
H 3.446676 7.674784 7.458239
H 8.619759 3.579602 7.334050
H 2.672067 0.348649 1.955635
H 1.208406 7.597642 5.360634
H 7.717106 8.843688 6.563280
H 4.827512 7.752969 7.278446
H 1.828945 5.829068 6.762198
H 4.971156 5.590166 1.223666
H 1.660619 5.415258 8.253935
H 8.552911 7.905654 0.400630
H 7.140225 6.524865 6.024842
H 5.140064 6.922598 8.877668
H 4.874008 0.473503 1.729835
H 2.851957 0.666493 7.776637
H 7.296741 1.467678 6.002516
H 2.509681 5.189933 1.192420
H 3.769365 6.476268 5.580265
H 1.010850 7.850276 2.053018
H 7.932435 4.679815 8.350585
H 2.902653 7.601437 0.636846
H 8.740272 3.548524 3.679479
H 4.192150 2.618066 7.662039
H 6.958645 2.345201 4.831345
H 1.459804 3.775234 6.754587
H 5.308357 1.133119 5.026535
H 6.373026 2.518386 2.346872
H 5.281763 5.210824 5.647910
H 5.972122 8.450632 8.792359
H 1.088511 5.441767 1.628418
H 7.164062 6.565497 9.068577
H 2.323302 0.551370 5.531033
H 1.677517 8.283948 9.008655
H 4.831723 7.438637 2.527299
H 0.011303 6.470228 5.266588
H 4.377471 9.072698 5.662325
H 0.032590 2.249925 0.431855
H 1.039898 3.338883 1.104098
H 8.171591 7.569427 2.591254
H 1.689811 0.357652 4.188339
H 7.751368 5.328890 3.754073
H 5.168676 3.509856 2.871980
H 7.642431 5.635418 1.046777
H 1.888084 1.962388 7.369580
H 4.680776 6.015334 3.596630
H 6.805350 1.008496 0.787642
H 9.127413 0.388341 6.178776
H 8.989087 9.049085 8.563707
96
Energy/monomer =  -0.329571  +-  0.00167366  eV
O 2.171209 4.528311 1.173878
O 0.424944 3.437076 4.050996
O 3.957513 0.316881 2.141726
O 7.982171 3.435162 8.071413
O 1.034373 0.218382 1.941060
O 5.884555 1.032778 0.102581
O 5.065439 2.680432 6.859505
O 5.480143 3.278208 1.936810
O 8.731589 0.166245 6.552593
O 4.578107 5.592805 0.721791
O 7.170121 4.828541 3.529569
O 6.023356 5.163600 6.317135
O 7.447031 1.279496 2.005429
O 0.920309 6.335301 2.685425
O 7.444359 5.669195 0.346983
O 1.092350 3.538381 6.754465
O 7.564873 2.056432 5.352809
O 5.023143 7.161594 2.634037
O 2.556389 8.299104 8.683717
O 3.113291 3.430965 3.480275
O 1.040119 6.378805 6.284765
O 0.705198 2.323340 0.602212
O 7.553356 7.690127 3.124004
O 3.086820 5.029596 7.287316
O 1.736601 9.149009 4.777041
O 5.890458 7.642381 8.517943
O 3.179675 6.024944 4.182458
O 7.655095 6.974003 5.743612
O 5.093454 1.001380 4.437346
O 4.712694 8.141321 6.135342
O 2.612797 1.267229 7.034660
O 8.991343 7.891824 9.136447
H 7.493834 7.003372 4.782143
H 1.494330 6.651197 3.440267
H 4.407454 0.791166 2.933075
H 5.695421 4.280894 6.678557
H 6.738942 7.188551 2.861027
H 6.011713 1.765356 8.603152
H 3.071444 5.007870 3.939648
H 1.019224 1.100460 1.424312
H 9.020414 4.097214 3.658082
H 5.022566 2.326901 5.939521
H 6.620191 4.132630 3.029594
H 2.343677 2.935769 3.867662
H 7.519780 0.314134 2.241635
H 4.861084 4.755597 1.040573
H 2.858519 3.717756 2.549062
H 8.264951 1.622351 2.456100
H 0.869432 3.956783 5.849091
H 3.877886 8.591297 6.449875
H 8.863431 3.500148 7.746551
H 1.634236 0.443659 2.692683
H 1.170357 7.274131 6.011881
H 8.269584 8.430079 6.499529
H 5.453484 8.148266 6.753653
H 2.377558 5.791176 7.327635
H 4.891037 6.143409 1.556364
H 3.612334 5.049467 8.072907
H 8.474750 7.053235 0.217467
H 7.189081 6.152870 6.023415
H 4.975365 7.330854 8.523377
H 4.402830 0.899325 1.463204
H 2.423291 0.667891 7.796241
H 7.775750 1.340492 6.001721
H 3.049462 5.041449 1.015782
H 3.106854 6.027923 5.087834
H 0.971620 7.137590 2.108475
H 7.973087 4.353178 8.475638
H 2.661679 8.412273 0.455803
H 8.823807 2.785075 4.303132
H 4.165312 2.582016 7.256650
H 7.315235 2.847175 5.868626
H 1.903304 4.120782 7.046961
H 6.096180 1.197035 4.478591
H 6.074842 2.648720 1.513656
H 5.314689 5.766088 6.247226
H 5.961194 8.411698 9.124520
H 1.599013 5.124745 1.682777
H 6.749059 6.335658 0.031441
H 2.225041 0.580736 5.437577
H 1.633777 7.986127 8.633524
H 4.751823 8.062496 2.475964
H 0.100080 6.336750 6.119407
H 5.028080 0.160109 5.003029
H 9.112067 2.648945 0.028732
H 1.314895 3.106882 0.612697
H 8.369170 7.091877 3.173167
H 0.797284 0.138107 5.117153
H 6.537480 4.852093 4.286544
H 5.056452 2.798874 2.639632
H 7.157391 5.746836 1.316422
H 2.053980 2.061425 6.992669
H 4.405567 6.882663 3.381722
H 6.642496 1.067589 0.775151
H 9.141206 0.062225 7.402031
H 9.141056 8.261640 0.882128
96
Energy/monomer =  -0.302095  +-  0.00152572  eV
O 1.660270 5.291537 0.774572
O 0.034990 2.399435 3.689244
O 4.380257 1.131144 1.656718
O 8.527603 3.035366 7.586233
O 1.280852 9.115677 2.368679
O 6.885790 9.109974 8.877957
O 5.400660 2.490694 8.632846
O 6.213587 3.939601 3.189560
O 7.964768 8.849195 6.272887
O 4.465580 5.282143 1.019458
O 8.399727 4.515588 4.792525
O 5.048967 4.471637 5.931825
O 7.217903 1.236884 2.194406
O 9.028432 6.536558 2.206595
O 8.193980 5.641043 8.639935
O 1.915683 3.524889 6.760224
O 6.771406 2.110016 5.990282
O 4.521179 7.763283 2.007306
O 3.182558 7.998077 8.840236
O 2.776207 3.477872 3.788561
O 0.641877 6.299088 5.912762
O 1.050555 2.620138 0.843715
O 7.017204 7.874235 3.048845
O 3.044473 6.020646 7.167509
O 1.121935 0.614268 5.256735
O 5.853912 6.524333 8.261891
O 2.730894 6.558732 3.770286
O 6.366201 6.879715 5.453519
O 4.449238 1.577121 4.425089
O 4.046047 8.285594 5.682985
O 3.399092 1.387627 7.310535
O 0.616819 8.279528 8.537244
H 6.647394 6.700176 4.495518
H 0.503592 5.936632 1.709429
H 4.603747 1.471476 2.566279
H 5.105928 3.513104 6.097359
H 6.065560 7.887291 2.591194
H 6.694731 0.810979 8.476132
H 2.781631 5.576290 3.825896
H 1.233059 0.808075 1.884733
H 8.910446 3.295880 4.184676
H 6.060811 2.973026 8.102615
H 7.696386 4.640606 4.106404
H 3.397651 2.806184 4.226985
H 7.225986 0.394936 2.689075
H 5.072995 4.664318 1.535179
H 1.919936 2.960050 3.598882
H 8.098175 1.563588 2.519276
H 1.963105 3.170798 5.847782
H 3.918147 8.532431 6.644421
H 0.227907 3.135492 7.125350
H 1.340197 0.243077 3.302254
H 0.200727 7.135615 6.152289
H 7.392566 8.099195 5.878235
H 4.932495 7.740113 5.660410
H 2.214202 6.100368 6.654272
H 4.671711 6.129824 1.539968
H 3.264217 6.771048 7.734280
H 0.017770 7.705348 8.932586
H 6.078149 6.029482 5.797081
H 5.348487 6.182099 9.028007
H 5.143037 1.514822 1.012680
H 3.125899 0.923098 8.176077
H 7.181310 1.264412 6.219760
H 2.595575 5.242948 1.064318
H 3.257628 6.927851 4.519628
H 0.329008 7.434250 2.364242
H 8.346640 4.003472 7.816003
H 3.788062 8.034791 0.510243
H 0.092111 1.725749 4.412846
H 4.715458 2.096450 8.081911
H 7.316263 2.848339 6.281974
H 2.329410 4.433900 7.008658
H 5.201778 1.875590 4.991652
H 6.477232 3.032197 3.278617
H 4.328344 4.789112 6.549713
H 5.982219 7.485738 8.320958
H 1.512632 4.398593 0.436260
H 7.256294 6.018923 8.603238
H 1.894802 0.550883 5.901276
H 2.322036 8.339838 9.000125
H 4.588379 8.782983 1.775003
H 0.865875 6.601551 4.924889
H 4.318679 0.633854 4.734386
H 0.307233 2.392675 0.253027
H 0.569944 2.871470 1.618961
H 7.517285 7.099381 2.590021
H 0.253161 0.229212 5.613066
H 8.761613 5.378967 5.154345
H 5.428438 4.063257 3.713029
H 8.536931 5.683124 0.439030
H 2.809177 2.100890 7.263735
H 3.868550 7.695244 2.756728
H 7.104798 0.348381 0.578832
H 7.648040 8.809944 7.156692
H 0.470661 9.104395 8.909507
96
Energy/monomer =  -0.3324  +-  0.0015126  eV
O 1.948174 4.278174 1.515790
O 0.025068 2.629014 3.771663
O 3.893165 1.502361 0.940400
O 8.786220 3.041220 7.447889
O 1.936466 0.304553 3.112926
O 6.855070 9.015605 8.746009
O 5.604409 2.163883 8.120630
O 6.893612 3.842632 1.721479
O 7.660074 1.322437 5.749122
O 4.356069 5.068510 1.886691
O 8.502607 5.165921 4.465589
O 4.919065 6.321360 6.459791
O 7.705762 1.393317 1.651070
O 0.282180 6.288712 1.906379
O 6.853986 4.469241 8.297742
O 3.079432 2.699442 7.196006
O 6.191003 3.800050 5.079376
O 4.249740 7.995633 2.062010
O 2.671739 7.737740 9.072945
O 2.387903 3.163909 4.776588
O 0.707523 5.937418 6.735395
O 1.287930 1.827124 0.555953
O 6.963719 8.138763 2.768419
O 2.952775 5.347564 7.964285
O 0.935290 8.534945 5.324146
O 6.345755 6.582195 0.322474
O 3.090046 5.992549 4.095730
O 6.784625 7.789974 5.622888
O 4.703415 2.106905 3.453706
O 4.309953 8.792063 4.894140
O 2.671790 0.232137 7.115236
O 0.005013 7.501391 8.691611
H 6.855047 7.633177 4.647523
H 1.016329 5.507816 1.796107
H 4.280864 1.815861 1.769759
H 5.341905 5.429529 6.449681
H 6.005785 8.036201 2.427889
H 6.201211 0.397908 8.261675
H 2.650548 5.094717 4.395619
H 1.532158 1.035706 2.601074
H 8.951845 3.510717 4.097601
H 5.855904 3.157932 8.023149
H 8.707150 5.502912 5.347790
H 2.829770 2.759058 3.975257
H 7.408847 0.649107 2.261585
H 5.014713 4.387593 2.161726
H 1.496891 2.948575 4.475453
H 8.378941 1.692239 2.298237
H 2.904270 2.884743 6.256327
H 3.765090 9.162377 5.697460
H 0.550447 3.424075 7.482914
H 1.357229 0.167314 3.827910
H 0.131569 6.450202 7.317254
H 7.306319 0.342291 5.668786
H 5.115333 8.450899 5.364985
H 2.104377 5.617193 7.589263
H 3.907602 5.408948 2.752692
H 3.036445 6.021850 8.634793
H 9.032862 6.959687 0.382663
H 6.161759 7.235608 6.043591
H 5.646885 6.271879 0.844802
H 4.670316 1.821452 0.332562
H 2.620267 8.746601 7.891737
H 6.704722 3.035152 5.440902
H 2.883571 4.326277 1.531110
H 3.725176 6.218971 4.872587
H 0.692110 7.149674 2.312880
H 8.167028 3.709030 7.745413
H 2.963786 7.574131 0.850308
H 8.836798 1.971620 4.387464
H 4.723226 2.083100 7.692087
H 6.965759 4.290450 4.723448
H 3.069834 3.555970 7.698125
H 5.289486 2.821207 4.007143
H 7.003651 2.844538 2.059950
H 4.151007 6.031631 7.073482
H 6.206612 7.571798 0.159999
H 1.569003 3.483854 1.156120
H 6.484389 5.403574 8.411750
H 1.709067 8.740521 6.026867
H 1.655544 7.790804 8.907602
H 4.209596 8.841494 1.571523
H 1.112562 6.646605 6.206513
H 4.737593 1.205269 3.844817
H 0.763607 1.572862 8.958578
H 2.262783 1.608933 0.364169
H 7.384245 7.578100 2.147692
H 0.074243 8.887459 5.646547
H 8.688475 5.929059 3.905840
H 7.578282 4.468108 2.012605
H 6.834654 4.299578 0.116902
H 2.582894 1.122471 7.409808
H 3.923057 8.294917 2.932840
H 7.199174 0.366454 0.324535
H 7.472468 1.644706 6.623413
H 8.345854 7.976195 8.612704
96
Energy/monomer =  -0.314639  +-  0.00163297  eV
O 1.523088 4.588651 1.494967
O 8.878973 2.097833 4.326228
O 4.695817 2.078528 1.340566
O 8.307086 3.552094 7.253712
O 1.482822 8.884888 3.168480
O 6.390429 8.728912 7.965078
O 5.848653 2.666275 6.643438
O 8.202450 3.475772 2.026728
O 0.050395 0.932555 7.358989
O 3.584961 5.051655 2.835300
O 7.941169 6.145291 4.006142
O 5.048066 6.627309 6.265434
O 8.016954 1.129272 0.673791
O 0.185275 6.837145 1.892536
O 6.264232 4.041437 9.010542
O 2.828941 2.468277 7.079365
O 5.859842 4.688262 4.318415
O 4.331096 8.710978 1.921059
O 2.531466 7.649802 0.469404
O 2.073570 3.124145 4.439953
O 0.297654 5.685783 6.221931
O 1.701832 1.687933 1.553172
O 6.876953 8.248090 1.712177
O 2.106533 4.891890 8.007965
O 1.605037 8.584785 5.707557
O 5.175505 6.448680 0.123893
O 2.702269 5.465078 5.219921
O 7.322630 8.734074 4.914805
O 4.350107 2.020487 4.169219
O 4.712481 8.364972 4.320714
O 3.846601 8.746085 7.564396
O 8.619607 7.196078 8.200517
H 7.901575 0.124436 4.304266
H 0.744327 5.937077 1.874686
H 4.626769 2.457264 2.208529
H 5.523415 5.860354 5.935025
H 5.857135 8.532409 1.858546
H 5.349344 8.783460 7.619551
H 2.588402 4.466925 5.190206
H 1.319948 0.665862 2.870574
H 8.357694 2.469889 3.601006
H 6.308414 3.074920 7.357829
H 8.679976 5.816806 4.692977
H 2.931130 2.673129 4.405784
H 7.901532 0.308128 1.248848
H 4.476507 4.607555 2.969705
H 1.341913 2.441679 4.473378
H 8.528613 1.048963 9.004528
H 2.372732 2.439972 6.262112
H 4.351576 7.790412 5.048289
H 8.770586 4.306807 6.732018
H 1.481938 8.784303 4.197962
H 9.117962 6.343754 6.920555
H 8.487451 0.292052 7.205512
H 5.676070 8.493414 4.568493
H 1.354980 5.225026 7.538698
H 3.398725 5.338963 3.769702
H 1.820074 4.831221 8.940196
H 8.721539 7.280078 0.003254
H 7.478912 7.815051 4.562691
H 4.427522 6.806462 0.656659
H 5.097589 2.783517 0.810952
H 3.195534 8.281996 8.138674
H 5.905102 4.127552 5.117375
H 2.366448 4.721467 2.025936
H 3.479733 5.581237 5.731272
H 0.737221 7.570058 2.354301
H 7.864824 4.052963 8.017187
H 1.544212 7.306575 0.548873
H 8.292063 2.054745 5.127610
H 4.893281 2.828681 6.856903
H 6.653468 5.290610 4.265946
H 2.562019 3.328055 7.444997
H 5.015212 2.426471 4.697504
H 8.206131 2.669748 1.495939
H 4.943219 6.659055 7.223899
H 5.815016 7.209430 0.079218
H 1.321170 3.607582 1.533993
H 5.832039 4.944992 8.993832
H 2.504952 8.366363 6.188382
H 2.749532 8.057823 1.388537
H 4.236128 0.434710 1.615371
H 1.220753 6.051568 6.107944
H 4.571943 1.025918 4.176521
H 1.481745 1.271536 0.677319
H 2.633049 1.934477 1.455310
H 6.919244 7.360831 2.130470
H 1.233088 0.081521 6.307801
H 8.464018 6.361665 3.134016
H 9.088328 3.774253 2.259969
H 6.861628 4.107787 0.627724
H 3.516431 0.515955 7.590034
H 4.375618 8.687141 2.853470
H 6.387002 0.091170 8.746443
H 8.839532 1.889670 7.146916
H 7.793481 7.692738 8.075224
96
Energy/monomer =  -0.30842  +-  0.00179979  eV
O 1.296199 4.343878 1.737965
O 8.372444 2.439986 4.820978
O 5.300925 1.146435 0.392026
O 8.100593 3.613448 7.229887
O 1.094338 8.284660 2.939293
O 6.694174 0.558936 7.334261
O 5.420002 2.493867 5.758306
O 8.051776 3.433758 2.134113
O 0.220351 1.027792 7.546673
O 3.337075 6.072886 2.660211
O 7.647691 6.134842 4.529705
O 5.856617 6.797575 7.099157
O 8.685234 0.906263 1.113414
O 8.815833 6.380209 1.754793
O 6.197153 3.494051 0.107832
O 3.144891 2.615649 6.930744
O 4.980966 4.863740 5.174837
O 3.514021 0.800612 3.016529
O 3.330890 8.011808 0.432075
O 1.825778 2.266392 4.736365
O 0.512025 5.543411 6.553164
O 2.220728 1.912032 0.615891
O 6.295834 8.249661 1.992324
O 2.438943 4.690067 8.409323
O 1.167141 8.274557 5.529914
O 5.644256 6.013080 0.855587
O 2.529675 4.858423 4.993357
O 7.442510 8.887704 4.314902
O 4.932508 3.085693 2.798699
O 4.381590 7.895361 4.867478
O 3.312543 8.920781 7.205745
O 8.206692 7.111017 8.430364
H 7.945482 0.556881 4.602937
H 0.306894 5.746708 1.449323
H 5.332866 2.116140 0.494291
H 5.605099 5.910228 6.717507
H 5.692905 8.947455 2.037310
H 6.233121 8.870238 7.129276
H 2.263949 3.915746 4.907501
H 2.048727 8.425116 2.632320
H 8.186898 3.102361 4.130624
H 5.988765 1.860541 6.229861
H 8.356858 5.695338 5.160676
H 2.234942 1.713667 3.995283
H 8.311085 0.118780 1.507143
H 4.241190 5.888075 2.427634
H 0.895892 2.149849 4.837364
H 8.528283 0.838216 0.173535
H 2.452312 2.563450 6.198334
H 4.296182 8.186518 5.780053
H 8.552847 4.435466 7.162836
H 1.092616 8.250778 3.874599
H 0.448782 6.544777 6.656871
H 8.575958 0.560178 7.262108
H 5.367076 7.702228 4.823260
H 1.741006 5.264895 7.846250
H 3.281847 6.229658 3.650905
H 1.954372 4.095934 9.011564
H 8.128393 6.844041 0.239021
H 7.586763 7.989004 4.786113
H 5.075161 6.428072 0.168977
H 4.719190 1.082076 8.781016
H 3.255843 8.578018 8.167918
H 5.531586 4.039220 5.591497
H 2.022306 4.901031 2.131740
H 3.518856 4.846746 5.089053
H 0.312040 7.109039 2.049140
H 7.448785 3.546949 7.994344
H 3.033470 7.333053 1.030103
H 8.102783 2.796781 5.681746
H 4.499236 2.601768 6.191922
H 5.696365 5.444847 4.882969
H 3.049542 3.608961 7.349486
H 4.931468 3.312448 3.777780
H 8.282449 2.534775 1.952378
H 6.795232 6.741763 7.427786
H 6.087005 6.820461 1.393936
H 1.912218 3.647962 1.465019
H 5.672194 4.340182 0.246498
H 2.048176 8.422681 5.983107
H 3.393751 8.812886 0.894935
H 4.235356 1.339980 2.648376
H 1.218087 5.439600 5.785962
H 5.831667 3.400106 2.589556
H 1.331113 1.498448 0.499939
H 2.689828 1.489600 1.366826
H 6.980450 8.372416 2.719019
H 0.791281 9.105383 5.784919
H 8.035491 6.230029 3.653401
H 9.002259 3.819114 2.084096
H 6.966725 3.661494 0.745976
H 3.310655 0.703123 7.251567
H 3.859002 0.021107 3.666556
H 6.343199 0.805274 8.247871
H 0.042880 2.007577 7.501908
H 8.048021 8.061610 8.308442
96
Energy/monomer =  -0.327272  +-  0.00125081  eV
O 1.628495 3.935509 1.414259
O 8.175705 2.259689 4.480430
O 5.283335 1.658987 0.349252
O 8.753410 3.362500 7.127103
O 1.272085 8.387553 2.803550
O 6.187944 8.987779 8.019902
O 5.928527 1.330649 5.769864
O 8.402634 3.473311 1.984824
O 0.605391 0.947118 8.368246
O 3.569342 5.216620 2.351529
O 7.992025 5.696764 4.036343
O 5.353110 6.304148 7.473765
O 8.746957 0.871432 1.554357
O 8.584294 6.837296 1.453978
O 6.559623 4.236945 0.529344
O 3.567190 2.143571 6.866943
O 5.816903 4.793806 5.398009
O 3.527889 1.309093 3.620176
O 2.733449 7.848320 0.435500
O 1.827195 2.945430 4.845614
O 0.534513 5.856908 6.730802
O 2.840443 1.661117 1.076224
O 6.379350 9.126613 2.454059
O 2.617583 4.724695 8.261112
O 0.555269 9.045061 5.225955
O 5.293339 6.973924 1.268092
O 1.979921 5.589921 4.477434
O 6.844922 7.906715 4.927832
O 5.291858 2.990196 2.986366
O 3.813780 7.807473 4.560009
O 3.032365 8.716153 6.757798
O 8.373184 7.847280 8.141879
H 6.583638 8.365377 4.065892
H 8.097318 6.431951 2.219154
H 5.710277 2.585423 0.434467
H 5.550481 5.717096 6.704366
H 5.745684 0.490554 1.893296
H 5.859917 7.995059 8.059696
H 1.890087 4.594355 4.557136
H 2.162104 8.118450 2.667376
H 8.022003 2.914682 3.743538
H 5.995309 0.571863 6.380321
H 8.912655 5.435084 4.324455
H 2.232849 2.504866 4.079509
H 0.288342 0.456445 2.108441
H 4.198275 5.806761 1.770571
H 0.989522 2.610911 4.864313
H 9.028461 0.728941 0.596804
H 2.857874 2.313068 6.165030
H 3.491419 7.916208 5.506993
H 8.844298 4.330355 7.320474
H 0.857770 8.524643 3.693367
H 0.055372 6.554815 7.232776
H 0.327056 1.748061 7.883860
H 4.642553 7.313056 4.634721
H 1.916878 5.316741 7.849901
H 3.397641 5.844157 3.118871
H 2.273897 4.578762 9.154196
H 8.592583 7.543475 8.992701
H 7.385960 8.524229 5.408386
H 6.196232 6.538801 0.924927
H 4.393778 1.709679 0.715849
H 2.606495 8.411185 7.670709
H 5.437332 4.077905 4.854634
H 2.338702 4.495311 1.907022
H 2.596436 5.714857 5.245069
H 0.098392 7.377420 1.947870
H 8.640392 3.323695 6.211200
H 1.988518 7.291558 0.696712
H 7.302902 1.942833 4.863583
H 5.423437 2.032662 6.172888
H 6.600014 5.028573 4.766356
H 3.410873 2.852961 7.484249
H 4.775382 3.766636 2.610282
H 8.242003 2.538258 1.744993
H 4.736407 5.873938 8.098176
H 5.729853 7.749475 1.668116
H 1.997871 3.015915 1.382382
H 6.784350 4.123243 8.726977
H 1.308321 9.140888 5.801233
H 3.465146 7.207788 0.489083
H 4.345691 1.865922 3.525134
H 0.780282 6.420288 5.969569
H 5.888221 2.707504 2.290933
H 2.254652 0.988148 0.638183
H 3.092944 1.321274 1.967726
H 7.215293 0.097156 1.979383
H 0.198955 0.815176 5.104470
H 7.918583 6.566527 4.454771
H 0.243671 3.783887 1.870353
H 7.441427 3.959962 1.027750
H 3.374080 0.492542 6.975661
H 3.776672 0.438435 3.980518
H 5.858857 0.474617 8.649386
H 0.270060 0.050430 8.134947
H 7.654038 8.568175 8.277745
96
Energy/monomer =  -0.303408  +-  0.00151292  eV
O 1.685823 4.137613 0.828879
O 8.481012 2.132189 4.511404
O 5.328860 1.550909 8.712985
O 7.836001 3.498376 7.371474
O 1.254218 8.492794 2.738169
O 6.766557 7.979429 8.521272
O 6.083011 1.758750 5.905577
O 8.387786 3.031011 1.801811
O 9.000525 1.256328 8.085234
O 3.721395 6.851854 2.340299
O 8.488992 5.874989 4.703534
O 4.790994 6.754730 6.981532
O 8.489240 0.456162 1.226441
O 0.698898 5.810986 2.258687
O 6.282346 4.998622 0.049645
O 3.473613 2.767531 7.073449
O 6.173025 4.620277 5.295347
O 3.875769 2.050578 3.751605
O 2.316628 8.276324 0.389184
O 1.721541 3.105970 4.998261
O 0.667018 5.417747 6.728121
O 2.151782 1.660921 1.471693
O 6.215128 8.672157 2.575093
O 2.910781 5.281051 8.061340
O 0.254392 8.976479 5.587567
O 6.069556 5.380960 2.774208
O 2.673669 5.600758 4.627091
O 6.780131 7.705443 4.855119
O 5.792500 2.212597 2.122458
O 4.030101 8.817778 5.084803
O 2.373473 0.095298 7.014758
O 0.148246 6.959768 8.921854
H 6.585551 8.020681 3.968202
H 0.038333 5.779839 2.964578
H 6.047370 2.106642 8.533256
H 5.272037 6.169946 6.358121
H 5.691476 0.202181 2.170359
H 5.917717 7.603002 8.187475
H 2.252102 4.728334 4.634804
H 2.154386 8.163789 2.521465
H 8.414276 2.585388 3.652968
H 6.055001 0.837053 5.416023
H 8.005072 5.030746 4.727596
H 2.552149 3.027868 4.451044
H 0.133018 9.113504 1.657246
H 4.663933 7.186720 2.399171
H 0.970659 2.718509 4.643564
H 8.695767 0.727769 0.363110
H 2.797558 2.672405 6.288626
H 3.523558 8.861218 5.939711
H 8.655272 4.020635 7.135883
H 1.298656 8.510746 3.724719
H 0.437845 6.003827 7.453836
H 8.626191 2.054142 7.786648
H 4.845895 8.251647 5.234443
H 2.124102 5.230857 7.478749
H 3.517486 6.425085 3.179300
H 2.554467 4.918105 8.924854
H 0.215964 6.355623 0.484500
H 7.311261 8.344616 5.326064
H 5.445126 5.194980 2.082127
H 4.620310 2.161519 8.368391
H 2.476036 8.742029 7.843716
H 5.683604 3.836920 5.126476
H 1.846059 4.582327 1.686295
H 2.210377 6.018101 5.360013
H 0.891633 6.822366 2.432161
H 7.285300 3.566900 6.613941
H 1.400876 7.816338 0.203103
H 7.511802 2.133968 4.743487
H 5.166430 1.947171 6.299377
H 6.125938 4.951836 4.377736
H 3.412670 3.736206 7.266533
H 5.599931 2.223527 1.098972
H 8.566060 2.187851 1.404397
H 4.110513 6.296885 7.490425
H 6.784975 5.742947 2.206144
H 1.981732 3.193853 1.070429
H 5.855950 5.769256 8.755945
H 0.984738 8.997517 6.185472
H 2.848508 7.650327 0.844375
H 4.541189 2.297327 3.050334
H 0.212196 5.852619 5.961564
H 6.528445 2.817874 2.335049
H 2.120743 0.884694 0.929382
H 2.648967 1.439846 2.285177
H 7.003147 8.646987 2.023254
H 0.009286 0.684558 5.214019
H 7.825138 6.615179 4.564217
H 0.046497 3.593807 1.497729
H 6.833410 4.604437 8.432873
H 2.490736 1.016387 7.490985
H 4.281832 1.236000 4.252292
H 6.519323 8.883608 8.883743
H 8.776556 0.586672 7.393441
H 8.278541 7.149173 8.752714
96
Energy/monomer =  -0.343518  +-  0.00144247  eV
O 1.421430 4.085804 1.556687
O 9.043472 2.156098 5.079702
O 5.474145 1.583277 0.287406
O 8.456145 3.839609 8.812931
O 1.450759 7.807520 2.659277
O 6.497765 8.554218 8.171192
O 6.249325 1.457750 5.331981
O 7.398394 3.114114 2.588367
O 0.143104 1.356350 8.354818
O 3.733892 7.645182 1.440945
O 8.007666 4.966443 4.609401
O 5.272005 6.263450 7.725011
O 8.704870 0.673889 2.185078
O 8.588274 6.151293 1.591222
O 6.003451 4.106612 8.966317
O 2.581495 2.833730 7.027061
O 5.373306 3.945517 5.229094
O 2.834086 0.964495 3.672519
O 2.225895 8.122118 7.884869
O 2.194980 3.482273 4.217220
O 0.570841 5.238917 6.511737
O 2.474279 1.698013 0.781307
O 5.335162 0.399173 2.887075
O 2.599561 5.156341 8.575735
O 0.756871 8.668092 5.661877
O 5.636072 6.022327 1.693158
O 2.481974 6.242665 4.743928
O 7.633639 7.700661 4.350570
O 4.842720 3.454282 2.556782
O 4.862373 7.382679 5.226422
O 3.828424 0.236416 6.503167
O 8.729702 7.269815 8.100698
H 7.578728 8.354433 3.700726
H 8.780957 5.310637 1.964958
H 5.606741 2.401188 9.038033
H 5.267465 6.364786 6.748330
H 5.834634 0.952132 3.610841
H 5.786256 7.978348 8.015207
H 2.755149 5.393749 4.196820
H 2.323106 7.684804 2.200888
H 0.241126 2.690907 4.429740
H 6.120936 0.937326 6.137275
H 8.796015 4.902991 5.174995
H 2.601881 2.663522 3.873879
H 0.354073 0.177063 2.364826
H 4.355226 8.258357 1.801120
H 2.217048 3.488902 5.201756
H 8.623055 0.590692 1.169065
H 1.821127 2.327116 7.347465
H 4.657552 8.315548 5.609407
H 0.042045 3.879153 0.278877
H 1.536927 7.175938 3.432879
H 9.133948 6.007998 6.900803
H 8.707196 2.086739 8.141983
H 5.769987 7.510173 4.835989
H 1.849046 5.131989 7.936274
H 4.281183 6.801515 1.699142
H 2.151492 4.876949 0.278426
H 8.714939 6.842455 8.995285
H 8.405198 7.998787 4.910014
H 5.967145 5.433206 0.911743
H 4.500467 1.573732 0.080843
H 3.050933 0.089398 7.073388
H 5.362895 3.764674 4.291336
H 1.733965 4.177852 2.537182
H 3.442697 6.609973 5.028999
H 0.077204 6.778583 2.057094
H 8.906532 3.833276 7.937405
H 1.273681 7.997029 7.812791
H 8.087703 2.018165 4.934771
H 5.652331 2.243767 5.416346
H 6.222826 4.523994 5.395492
H 2.839920 3.422699 7.788874
H 5.830584 3.265838 2.464655
H 7.956445 2.344786 2.505937
H 4.359394 6.057717 7.975857
H 6.365525 6.611030 1.883339
H 1.760709 3.182888 1.275164
H 5.800461 4.831884 8.410108
H 1.654630 8.467832 5.708428
H 2.622919 7.454828 8.461154
H 3.670758 0.576793 3.461472
H 1.241192 5.607993 5.912196
H 4.537297 3.875031 1.756186
H 1.947458 1.020558 0.362655
H 2.410370 1.447337 1.788368
H 5.441114 0.968076 2.040047
H 0.586537 0.351744 5.189585
H 7.722838 5.884844 4.410290
H 7.751732 3.606786 3.317328
H 6.962055 3.953003 9.142104
H 3.767196 1.226519 6.333810
H 2.173298 0.271260 3.771292
H 6.205484 0.226381 8.628033
H 0.095658 0.807271 7.536558
H 7.831285 7.710026 8.085938
