96
lattice vectors: 9.163831 0.0 0.0 0.0 9.163831 0.0 0.0 0.0 9.163831 Energy/monomer =  -0.320845  +-  0.00153933  eV
O 2.679637 3.801838 7.168714
O 5.358339 0.873101 8.487846
O 4.140592 0.053596 3.693437
O 8.629102 8.148891 6.757163
O 3.960696 2.492831 2.184466
O 5.810640 6.720184 4.459377
O 7.234436 2.216369 0.985077
O 4.620361 3.913600 5.089624
O 0.203708 7.637074 3.812544
O 1.116081 6.004460 6.565809
O 3.142199 6.717279 4.702641
O 2.563335 0.661929 8.158081
O 3.950959 7.077205 7.382702
O 7.738602 4.750770 0.038414
O 0.622609 0.926233 5.417505
O 6.818160 2.345118 3.825894
O 2.611546 2.434879 4.696395
O 2.375266 8.543096 1.354178
O 5.431474 3.555076 7.622932
O 4.257235 5.223036 0.715260
O 9.161982 2.336734 7.940814
O 7.140763 9.008680 3.191195
O 0.362917 1.400740 2.484131
O 5.890301 0.272697 5.874815
O 0.127980 4.677168 4.189666
O 1.469907 3.759538 1.341761
O 5.243440 8.092473 1.309901
O 7.916929 8.085894 0.415614
O 6.725572 4.805993 2.706655
O 7.719782 3.575672 6.091341
O 6.665268 6.176825 6.739304
O 0.797750 6.423208 1.030316
H 8.726739 7.550676 0.696366
H 8.598643 5.094225 0.188681
H 3.825196 0.939637 3.377000
H 1.709336 0.782736 7.772979
H 0.903866 0.630169 2.311389
H 6.242242 7.468668 3.998047
H 5.133504 8.419725 2.209865
H 4.838768 2.831737 2.037157
H 6.100758 1.109737 9.154867
H 6.999321 3.109193 0.772406
H 2.877425 6.340259 3.829670
H 4.672384 4.874532 9.099291
H 4.849367 6.850448 7.671375
H 1.711751 6.383507 5.881315
H 4.647424 6.152314 0.978536
H 3.462877 6.482476 7.897058
H 6.922193 2.464619 4.734945
H 8.118958 3.260899 6.979114
H 8.138481 7.273453 6.811985
H 3.673810 3.035182 2.912582
H 8.658857 2.337733 8.779358
H 8.409320 7.846823 3.773351
H 8.454614 3.910669 5.654942
H 6.677290 8.886884 6.134190
H 1.699376 5.266582 6.929046
H 5.762229 0.544311 6.805380
H 1.091227 5.544114 1.412663
H 8.169732 8.130196 8.596245
H 0.888082 3.030040 1.638323
H 4.659491 0.221619 4.514855
H 6.778671 5.205201 6.747358
H 2.030514 3.135200 4.670658
H 3.508731 3.938307 7.779777
H 6.223188 8.049154 1.180167
H 7.321364 5.207027 8.457879
H 0.313730 7.766731 6.568233
H 5.264061 2.565078 7.886653
H 4.811827 0.291753 9.087631
H 7.361143 2.181685 1.944874
H 2.041399 1.659275 4.996440
H 6.549129 3.217896 3.516176
H 6.943018 5.060457 1.802654
H 3.983213 4.604037 5.390124
H 3.138985 9.134919 7.694432
H 2.365280 3.496851 1.204517
H 2.790229 2.918940 6.825357
H 0.101022 0.171640 5.294854
H 8.532547 4.745485 3.522009
H 5.431427 3.415023 6.653363
H 3.201333 8.761792 1.732410
H 0.794896 2.924991 8.008403
H 6.126261 5.486826 3.126749
H 7.747732 9.079084 2.427112
H 6.661805 0.718023 3.376436
H 0.416415 1.574318 3.410948
H 0.201249 5.647526 4.372468
H 2.951642 7.648698 4.585383
H 3.981171 3.181282 4.926247
H 0.163639 1.359223 6.215013
H 6.253493 6.410319 5.923914
H 2.393760 9.039233 0.493475
H 4.827643 6.930618 4.446507
H 0.433592 7.404499 2.910173
H 1.613577 6.975152 1.172720
96
Energy/monomer =  -0.303957  +-  0.00134612  eV
O 1.476444 3.756146 7.474079
O 5.812084 0.433046 8.598407
O 4.593322 0.328303 3.373514
O 8.035238 8.250143 7.422146
O 4.141997 2.747643 1.975481
O 6.276313 7.505159 4.385531
O 7.809478 2.048203 0.801856
O 4.838909 4.036881 5.408173
O 0.350084 7.479669 4.165978
O 1.090601 6.347128 6.546179
O 3.181866 6.730408 4.315087
O 2.323089 8.402819 8.437888
O 4.961486 7.126228 6.710785
O 7.290970 5.062587 8.786285
O 2.183700 0.410963 4.954208
O 6.806270 2.882240 3.655477
O 2.472969 3.017156 4.617154
O 2.401021 9.011492 1.756673
O 4.394693 2.923764 8.178132
O 3.823146 5.558801 8.966051
O 0.858592 1.102922 7.253649
O 7.649574 0.499316 3.606281
O 0.785384 1.684909 2.062684
O 5.203667 1.128041 5.748743
O 9.144107 4.042333 4.787009
O 1.547291 4.038333 1.062803
O 5.296853 7.644367 1.374390
O 7.924353 8.333452 0.838926
O 5.536376 5.093718 2.433406
O 7.577144 2.467162 6.732429
O 7.151307 5.451267 6.079354
O 1.040988 6.560852 1.842023
H 8.506283 7.548464 1.054371
H 8.310886 4.983125 8.925295
H 5.130871 0.860557 2.785439
H 1.898268 9.092531 7.952125
H 1.173132 0.753946 1.904307
H 6.757844 8.402118 4.279500
H 5.104032 7.967931 2.245263
H 4.857872 3.428333 1.934612
H 6.533915 1.064357 8.853180
H 7.526226 2.966050 0.711774
H 2.665931 7.454693 3.972630
H 4.423160 4.849517 8.865973
H 4.940904 7.861029 7.391427
H 1.118833 6.472840 5.602516
H 4.151555 6.035064 0.548684
H 4.733191 6.374033 7.281627
H 6.211190 3.431384 4.303776
H 7.180057 3.121903 7.365474
H 7.052506 7.833108 7.313736
H 3.928235 2.615479 2.932713
H 9.084737 1.068712 7.353139
H 8.916831 8.246173 4.105171
H 8.206991 3.109810 6.337765
H 6.125454 1.443677 5.866200
H 1.279773 5.424337 6.615499
H 5.170412 0.337024 6.293867
H 1.225068 5.701196 1.572075
H 7.947589 8.354061 9.067086
H 1.194205 3.241483 1.553919
H 4.372652 0.779001 4.148723
H 6.347360 5.005098 5.967990
H 1.629897 3.468661 4.821585
H 1.323657 3.810805 8.445274
H 6.239925 7.677299 1.283229
H 7.302809 5.377304 7.852107
H 8.453084 7.754325 6.726506
H 4.721376 2.322198 8.840430
H 5.356776 0.182025 0.248302
H 8.506469 1.874619 1.398267
H 2.295073 2.051402 4.765946
H 6.445549 3.354399 2.890931
H 5.847558 5.983280 2.657940
H 4.644175 4.972828 5.259251
H 2.146805 7.557637 7.947221
H 2.486350 3.763487 1.150492
H 2.443599 3.597196 7.322523
H 1.582535 8.953700 4.427566
H 8.456193 3.810250 4.146553
H 4.662897 2.545289 7.322931
H 3.276840 0.066477 2.190668
H 1.044121 2.056590 7.468519
H 4.850069 4.904700 3.028100
H 7.643674 0.279422 2.615108
H 7.526395 1.479230 3.715604
H 0.396772 1.786579 2.944068
H 8.700568 4.822853 5.198884
H 3.460270 7.023874 5.228599
H 3.963748 3.511954 5.239146
H 1.808420 0.386208 5.925463
H 7.054082 6.194134 5.451839
H 2.664520 8.694607 0.881906
H 5.433109 7.830536 4.801816
H 0.525899 7.041983 3.263926
H 1.747682 7.159424 1.747989
96
Energy/monomer =  -0.302819  +-  0.00145795  eV
O 0.846607 3.926661 7.828263
O 5.308252 8.927771 8.728391
O 3.544167 0.071936 2.025952
O 8.406269 8.782472 7.662541
O 4.530222 2.586899 2.323630
O 6.800496 8.218608 5.661396
O 8.247378 2.049143 0.738421
O 5.260429 4.670486 4.614456
O 9.065004 7.545661 3.691666
O 0.892911 6.471787 6.264834
O 3.872957 6.631137 3.093956
O 2.022554 8.238203 8.037919
O 4.453218 6.865528 6.556133
O 8.085796 5.376223 9.047228
O 2.321238 8.706593 4.409920
O 6.284749 2.011961 4.895955
O 2.548602 3.977974 5.106201
O 2.331415 1.624751 0.103564
O 4.465996 3.446468 8.816956
O 4.608338 6.137571 9.160398
O 9.010935 1.770780 5.968091
O 6.426757 0.266358 2.895421
O 0.427847 1.076549 3.192741
O 3.674223 1.357805 6.013485
O 8.926240 4.555143 4.090165
O 2.028174 4.253491 2.166111
O 6.324477 6.758752 2.215668
O 8.369919 8.200219 1.111591
O 6.841405 3.856260 2.189639
O 6.711085 3.020058 7.412644
O 7.479230 5.580394 6.523104
O 1.464649 6.526268 1.188755
H 0.085674 7.833879 1.275674
H 8.682832 5.925703 0.379187
H 4.256260 0.649766 2.329547
H 2.945425 7.947552 8.136898
H 1.302783 0.959133 2.849245
H 7.234578 8.321490 4.728532
H 6.032080 7.435527 2.972211
H 5.402674 2.986450 2.419804
H 5.898355 0.556255 8.826464
H 7.565209 1.364930 0.771578
H 2.923284 6.268280 3.184801
H 4.559527 5.172099 9.034279
H 4.700472 6.548931 7.437254
H 0.499800 6.754637 5.462818
H 5.103144 6.298259 0.763362
H 4.290119 6.032472 6.156851
H 7.091632 2.098011 5.424631
H 6.079681 3.130200 8.091683
H 7.616474 8.607099 7.062887
H 3.949355 3.207253 2.781049
H 8.523342 1.115727 6.443748
H 0.526631 8.095576 3.223717
H 7.561499 2.680632 7.890179
H 4.581875 1.489031 5.642007
H 0.317034 5.732160 6.520644
H 3.714854 0.966645 6.936360
H 1.848184 5.671101 1.269255
H 8.368522 8.241415 0.124073
H 1.677736 4.081408 3.032395
H 3.393134 8.624932 2.864438
H 6.846017 4.812797 6.578215
H 1.611496 4.136675 5.135107
H 0.369009 4.455348 8.481139
H 7.197536 7.178276 1.753427
H 7.845256 5.754258 8.190379
H 0.056646 8.320886 7.463430
H 4.760312 3.517309 0.542431
H 4.620619 9.026695 0.271533
H 8.817286 1.906645 1.528332
H 2.676632 3.175967 5.631031
H 5.993292 2.924212 4.794146
H 7.196569 3.518942 1.372475
H 5.294619 5.396041 4.035913
H 1.731977 7.680859 7.278285
H 2.135305 3.364430 1.840739
H 1.654430 3.638104 8.332051
H 2.698188 7.925620 4.762443
H 8.253531 4.261694 3.551746
H 3.723469 2.845779 8.849315
H 2.719862 1.140870 0.798740
H 0.074415 2.539731 6.512614
H 6.710114 4.790080 2.102875
H 7.363341 0.057720 2.635698
H 6.358670 1.188820 3.317329
H 0.438684 0.879206 4.197530
H 8.406529 4.772842 4.797979
H 4.128971 6.421096 2.156868
H 4.299842 4.667905 4.741271
H 2.778229 0.329764 4.797783
H 7.007441 6.357716 6.262621
H 2.018351 1.033723 8.646230
H 5.875391 8.589908 5.558968
H 8.936859 6.685754 3.220799
H 1.783582 6.973285 0.427457
96
Energy/monomer =  -0.317212  +-  0.00131456  eV
O 0.885780 4.393361 8.091096
O 5.756093 0.504457 8.789556
O 3.101818 0.640130 2.033042
O 8.860157 8.678158 7.250201
O 4.251217 2.910459 3.028795
O 6.920196 7.913715 5.326920
O 7.741483 2.093452 0.661096
O 6.103725 4.567344 4.250070
O 0.014064 7.138915 3.843233
O 1.163128 6.639522 6.311993
O 3.134744 5.974136 3.025278
O 3.498876 8.147430 7.732440
O 4.169707 5.625566 5.843411
O 7.933101 5.817887 0.016096
O 4.103163 8.062451 4.671066
O 6.540779 2.218156 5.593877
O 2.548286 3.505114 5.400792
O 1.468911 1.700186 0.253523
O 4.040334 2.938770 0.140568
O 4.791991 6.201419 9.015265
O 0.422384 1.874477 6.140784
O 6.385851 0.820391 3.095621
O 0.214800 0.888593 3.340349
O 3.756674 1.302088 6.585153
O 9.054063 4.003751 4.752866
O 1.638548 4.031148 1.625528
O 5.315751 7.666122 2.027646
O 8.341828 8.228309 0.978344
O 7.836112 4.218552 2.268358
O 6.491261 3.567623 8.041543
O 7.661494 5.480760 6.617870
O 1.663727 7.140041 0.712973
H 0.153166 8.106743 1.108960
H 7.984294 6.811363 0.187099
H 3.297258 1.339627 2.697802
H 4.130622 7.393146 7.851812
H 0.902549 0.884945 2.740142
H 7.460358 8.146991 4.559064
H 4.799449 7.072541 2.664603
H 5.100947 3.284337 3.197671
H 5.014381 0.863312 0.193512
H 7.014432 1.408240 0.733004
H 2.579511 5.188625 2.894244
H 4.326394 5.470762 0.248139
H 4.378529 5.574406 6.782498
H 1.179840 6.468408 5.394767
H 5.334219 6.604343 0.499860
H 3.438323 4.903321 5.719532
H 6.616336 2.630854 6.429250
H 5.629965 3.229066 8.489949
H 7.993183 8.463606 6.860835
H 3.592159 3.313992 3.535808
H 9.156425 1.139735 6.519097
H 0.546739 7.944470 3.829769
H 7.312761 3.279581 8.570597
H 4.602800 1.718076 6.321312
H 0.817243 5.849553 6.672596
H 4.024695 0.506141 7.031602
H 1.381155 6.163555 0.574102
H 8.194867 8.694684 0.163583
H 0.632211 3.950717 1.714155
H 3.678054 9.043635 2.283863
H 6.747235 5.083253 6.745822
H 1.736407 3.840141 5.046219
H 9.116376 4.543051 8.336176
H 5.633916 8.444015 2.518544
H 7.588262 5.812141 8.328291
H 0.310074 7.974064 7.034098
H 4.041411 2.805545 1.073652
H 5.782740 8.689943 8.998257
H 8.602840 1.706473 0.542674
H 2.508458 2.588942 5.644926
H 6.558858 3.050657 5.072630
H 7.914372 3.371264 1.793480
H 6.443358 5.093933 3.551133
H 2.759124 7.706730 7.246645
H 1.820336 3.570388 0.787436
H 0.774203 3.627236 7.519321
H 3.992552 7.271312 5.170737
H 8.771833 4.210667 3.843176
H 3.209852 2.615472 8.938900
H 2.047015 1.041823 0.658714
H 9.087229 2.298561 5.404788
H 7.865300 4.922325 1.523803
H 7.255106 0.801717 3.385378
H 5.765111 1.271290 3.673362
H 0.569811 1.160002 4.239494
H 8.487233 4.510258 5.301413
H 2.587004 6.665421 2.559383
H 5.372889 5.140947 4.618101
H 3.648168 8.771722 5.194933
H 7.506646 6.080177 5.790591
H 1.429415 1.412832 8.491891
H 5.997799 7.998313 4.951589
H 0.051810 6.910222 2.866471
H 2.466692 7.223327 0.059570
96
Energy/monomer =  -0.317857  +-  0.00109779  eV
O 1.357036 4.346224 8.022131
O 6.306232 0.355802 0.566769
O 3.165575 1.048108 2.753884
O 8.210474 8.787017 7.623662
O 4.489632 3.682501 2.403811
O 6.208906 7.390040 6.420410
O 8.976725 1.846347 0.731215
O 6.003283 5.399646 3.863494
O 8.551874 6.626434 3.705516
O 0.737366 7.426802 5.956873
O 2.555674 7.148853 2.285165
O 3.799180 8.942498 8.069268
O 4.157115 5.796604 5.818416
O 7.502557 4.523616 1.070698
O 3.273911 8.666241 5.497816
O 5.448048 2.159692 4.702992
O 2.190971 4.963260 4.357031
O 2.395989 1.809829 8.913514
O 5.167760 2.823869 9.017523
O 4.625891 5.565458 0.098059
O 0.481376 1.844054 6.605099
O 6.796118 8.970613 4.165799
O 0.583508 0.877781 4.110866
O 2.886297 2.502759 5.450581
O 9.040025 3.886757 4.832031
O 1.902344 3.868043 1.663036
O 5.146428 7.889446 2.311441
O 8.030527 7.121409 0.650625
O 7.502353 2.565225 2.951289
O 6.925807 2.542243 7.053463
O 7.729498 4.976161 7.392359
O 1.938423 6.796711 8.369525
H 8.401882 7.129148 8.920548
H 7.461959 5.551304 1.046241
H 3.649465 1.736402 3.227688
H 4.792205 9.030016 8.244940
H 1.369273 0.866466 3.590013
H 6.578302 7.872863 5.594980
H 4.344013 7.266615 2.382770
H 5.056710 4.325323 2.828244
H 5.845784 1.229720 0.441523
H 8.211274 1.443933 0.473557
H 2.177561 6.399653 2.726560
H 5.558309 5.193520 0.133983
H 4.201479 5.539501 6.759349
H 9.156053 6.953923 5.612146
H 4.856510 6.444251 0.355237
H 3.349285 5.587537 5.276417
H 5.918617 2.454332 5.523043
H 6.484923 2.299276 7.850377
H 7.354537 8.763883 7.225963
H 3.525611 3.997569 2.281585
H 0.517241 0.958311 6.869049
H 8.238092 7.314051 3.107863
H 7.871703 2.251508 7.017505
H 3.835504 2.452337 5.543065
H 1.115970 6.891076 6.716854
H 2.432171 2.414045 6.236081
H 2.444223 5.946532 8.272672
H 7.471344 7.870269 0.597962
H 1.100655 4.091171 2.229305
H 3.827362 0.382438 2.600157
H 7.237518 4.169821 7.113040
H 1.404302 4.590843 4.738743
H 0.457511 4.500197 7.674443
H 5.495551 7.998155 3.185462
H 8.195455 4.401457 0.421754
H 8.700045 8.096075 7.172538
H 5.135131 3.169268 0.785308
H 5.710871 9.152034 1.152351
H 0.439376 1.668754 0.037005
H 2.547046 4.156162 3.971758
H 5.699355 2.874114 4.127291
H 8.020223 2.148673 2.277177
H 6.794736 5.920381 3.882243
H 3.730119 8.761723 7.080514
H 1.637978 4.109754 0.767320
H 1.394979 3.350409 7.735489
H 2.491621 8.033677 5.404685
H 8.417455 3.325938 4.239797
H 4.268875 2.908335 8.710447
H 2.281373 1.485175 0.656669
H 0.471196 1.739721 5.643465
H 7.362942 3.386536 2.447216
H 7.679429 0.241693 3.903745
H 6.227487 0.509088 4.389201
H 0.750909 0.010741 4.527836
H 8.433584 4.037787 5.582068
H 1.889681 7.358681 1.605369
H 5.457260 5.677016 4.592454
H 3.107122 0.388445 5.281767
H 7.239338 5.782771 7.040192
H 2.996500 1.053980 8.641231
H 5.350734 7.144076 6.019856
H 8.922978 6.012290 3.026311
H 2.676402 7.420802 8.219051
96
Energy/monomer =  -0.333118  +-  0.00152393  eV
O 1.529547 3.839830 8.259408
O 5.870585 1.011442 8.929213
O 3.099092 0.904707 1.824120
O 8.129902 8.464413 8.643946
O 4.236239 3.561633 1.921681
O 6.464534 7.388483 6.335871
O 8.026974 1.858852 0.696354
O 5.534050 5.397477 3.581204
O 8.125915 7.747808 3.773605
O 0.737423 8.145566 6.262108
O 1.878836 7.036866 3.296989
O 3.592065 8.536260 7.816662
O 4.307111 5.617995 6.344600
O 7.007287 4.556173 1.500959
O 3.776700 8.300177 5.088072
O 5.684426 1.395928 4.869885
O 1.888633 4.832557 5.428969
O 1.507444 1.165772 8.793901
O 4.550095 3.384351 8.282127
O 5.113174 6.342931 9.036908
O 0.219392 1.777719 6.349307
O 6.910667 0.515657 2.701539
O 0.942399 0.678016 3.463296
O 2.807619 2.471475 5.039303
O 8.182565 5.181888 4.737105
O 1.331722 3.655057 1.786481
O 4.859352 7.966435 2.070439
O 8.862671 6.725356 1.261097
O 8.381738 2.756831 3.466280
O 7.280031 3.347825 6.694591
O 8.262060 5.576733 7.878179
O 2.580676 6.204169 0.688884
H 0.618707 6.717532 0.935096
H 7.690338 5.129535 1.097069
H 3.567197 1.735310 2.009559
H 4.580739 8.631365 7.887394
H 1.789325 0.839592 3.026918
H 6.110029 8.033281 5.779505
H 4.790621 7.156038 2.573847
H 4.994452 3.959441 2.369907
H 5.369576 1.749937 8.568119
H 7.160908 1.788966 0.259197
H 1.450169 6.446049 3.944284
H 5.361099 5.527631 0.346013
H 4.419357 5.012155 7.129460
H 9.107162 7.909549 5.697802
H 5.336125 6.970059 0.550716
H 3.387263 5.878214 6.335862
H 6.074338 1.993608 5.506911
H 7.284702 3.930594 7.482699
H 7.395163 8.642768 8.092492
H 3.406379 3.969547 2.110660
H 0.363710 0.948460 6.796498
H 8.702892 7.394218 3.016522
H 8.058410 2.644865 6.591626
H 3.714404 2.173919 5.070378
H 1.497886 8.022435 5.680968
H 2.296253 1.866057 5.564374
H 2.421379 5.260829 0.363084
H 8.469990 7.580937 0.913698
H 0.405162 3.811559 2.205611
H 3.749176 0.161365 2.026967
H 8.543894 5.957276 8.739207
H 0.959640 4.968081 5.357584
H 1.361591 4.281877 7.451500
H 5.665679 8.368419 2.356599
H 7.396374 3.639930 1.232951
H 8.844568 8.215910 8.088864
H 4.458117 3.710845 0.086155
H 5.285655 0.675221 0.447287
H 8.653213 1.809097 9.056654
H 2.200571 3.955091 5.153373
H 6.341974 1.307804 4.185358
H 9.146871 2.161445 3.373126
H 6.379156 5.341836 3.936904
H 3.628173 8.142056 6.913278
H 1.149553 3.521894 0.867500
H 1.392665 2.928305 8.062119
H 3.330177 7.695323 4.473245
H 8.337815 4.402740 4.078571
H 3.736024 2.980908 8.045116
H 1.771642 0.851847 0.508437
H 0.297100 1.593461 5.390454
H 7.926020 2.721202 2.613917
H 7.505497 9.021894 3.205382
H 7.465104 0.902000 2.002064
H 0.841764 8.955291 3.128603
H 7.951899 4.596382 5.574992
H 2.005034 6.455696 2.486366
H 5.048914 5.407505 4.478562
H 4.160114 8.977835 4.528693
H 7.601899 6.171212 7.438497
H 2.116622 0.606065 8.282511
H 5.690478 6.766189 6.351502
H 7.960882 6.906479 4.257554
H 3.451495 6.326110 0.264595
96
Energy/monomer =  -0.320851  +-  0.00166019  eV
O 1.234139 3.920743 8.740635
O 5.825244 8.907755 8.359674
O 3.964786 0.445350 2.109924
O 0.160250 8.420944 8.546701
O 4.172033 3.108221 2.154870
O 5.716464 8.642395 5.603631
O 8.054418 2.227048 8.834340
O 5.700918 5.064172 4.225399
O 7.690985 7.219823 4.552861
O 0.610029 8.475294 5.785885
O 2.169515 5.978413 3.631457
O 2.883213 7.768263 7.137734
O 4.351214 5.677708 6.309424
O 6.790202 4.831309 1.070703
O 3.153096 8.754121 4.441886
O 5.849980 2.248596 4.866668
O 1.735687 5.481073 6.346895
O 2.741501 1.251311 8.576795
O 4.557063 3.569859 8.555480
O 4.977676 6.374229 8.806764
O 0.618814 2.470442 6.420896
O 6.796849 0.274301 1.704978
O 0.399670 0.962579 3.461702
O 3.237038 2.313722 5.803780
O 9.007231 4.519136 4.591121
O 1.478540 3.251283 2.361720
O 5.142253 7.115857 2.791512
O 8.689862 6.866140 1.831858
O 7.785884 2.748970 2.626888
O 6.858111 3.492818 6.898587
O 7.560879 6.389575 7.097766
O 2.340727 6.450667 0.688421
H 0.316913 6.396250 2.302281
H 7.397489 5.140418 1.725573
H 4.216110 1.292992 2.435310
H 3.788258 7.506648 7.027258
H 1.209309 1.177668 3.004407
H 5.589679 0.356824 5.195647
H 5.382304 6.459090 3.424870
H 4.707137 3.748169 2.689865
H 4.974217 0.162808 8.493086
H 7.417219 1.908459 0.328491
H 2.219123 6.941747 3.885235
H 5.532403 5.838404 0.260551
H 4.584426 5.538811 7.246272
H 0.102122 7.784835 5.429709
H 4.110386 6.316877 9.152544
H 3.431234 5.381715 6.234641
H 6.057617 2.864926 5.594556
H 6.045313 3.459586 7.534397
H 8.528247 7.999434 8.226757
H 3.233797 3.196315 2.423033
H 0.162656 1.652990 6.076677
H 7.880290 7.189985 3.648756
H 7.495901 2.946923 7.397498
H 3.883019 2.550492 5.119666
H 1.543654 8.305257 5.717965
H 3.218575 1.385991 5.666480
H 1.907581 5.705144 0.279023
H 0.135060 7.083258 1.110330
H 1.114692 3.969912 2.929236
H 4.726869 8.928800 2.211210
H 7.818259 6.373376 6.184941
H 1.382422 5.218125 5.475825
H 0.340489 3.669876 8.653586
H 5.911132 7.215285 2.230722
H 7.275665 5.170665 0.329919
H 0.806597 8.401688 7.790738
H 4.520429 3.622558 0.342356
H 5.721502 7.971652 8.520923
H 8.531857 1.424788 8.575817
H 1.066900 5.183947 6.883583
H 6.173394 2.610014 3.998179
H 8.626164 2.375105 2.723164
H 6.462908 4.996630 4.743189
H 2.502077 6.899058 6.794732
H 1.474562 3.609082 1.476622
H 1.820047 3.270338 8.366274
H 3.482022 9.069637 3.589087
H 8.393047 4.062547 3.984710
H 4.004147 2.773149 8.327975
H 3.205786 1.156707 0.245937
H 1.532770 2.310029 6.205485
H 7.740240 3.152317 1.740490
H 7.627681 0.393768 2.166642
H 6.880334 9.159262 0.824540
H 0.544072 0.274892 4.100772
H 0.248314 3.873487 5.211734
H 2.862594 5.876421 2.942952
H 4.986030 5.188327 4.981532
H 3.859724 8.368893 4.963979
H 7.362949 5.465233 7.189149
H 2.719479 0.363302 8.187607
H 5.829371 9.003356 6.508400
H 6.851536 7.648225 4.705294
H 2.310483 7.154669 9.154027
96
Energy/monomer =  -0.339233  +-  0.00130561  eV
O 1.284629 3.895561 0.536478
O 5.699272 8.083489 8.203190
O 3.892631 0.086053 1.760247
O 8.283767 9.039807 8.267212
O 4.737453 2.536242 2.903687
O 5.918971 8.486934 5.488467
O 8.117140 2.910450 8.522303
O 5.733576 5.184482 4.183170
O 7.856388 7.026464 4.375804
O 0.580303 0.631335 4.179607
O 1.883477 6.641960 4.712716
O 1.171114 7.685998 7.051016
O 3.999883 5.651979 6.306007
O 8.225896 5.685113 1.140631
O 3.566349 8.903737 4.572839
O 7.189831 1.569620 5.051995
O 0.909426 4.852428 6.830395
O 3.152442 0.335503 8.011400
O 3.967057 2.669715 0.175899
O 4.935078 5.630659 9.162610
O 0.999929 2.070883 7.024455
O 7.057473 1.014172 1.197299
O 1.295107 1.336500 1.381012
O 3.306717 2.648972 5.862578
O 0.105409 3.522279 4.593501
O 2.362430 4.064798 3.032012
O 5.720390 7.443453 2.574845
O 0.681360 7.674053 2.239637
O 7.465690 3.477455 2.345984
O 6.116627 3.220250 6.712580
O 7.453401 5.977696 7.658772
O 2.426290 6.400975 0.227902
H 0.919265 7.410997 3.134201
H 8.590776 6.496223 1.499075
H 4.288648 0.922107 2.090744
H 1.335097 6.999022 7.732955
H 2.122974 0.735794 1.469199
H 6.279265 0.180098 5.604519
H 5.566852 6.923432 3.438102
H 5.401704 2.754266 2.284567
H 4.841362 8.563136 8.267237
H 7.555639 2.245726 8.975535
H 2.526827 7.396602 4.774166
H 5.121018 5.904019 0.905624
H 3.954320 4.693251 6.561240
H 9.128528 0.649205 4.877366
H 4.087227 6.065165 9.039234
H 3.043325 5.852401 6.413601
H 6.629372 2.302976 5.428864
H 5.219274 2.880512 7.017246
H 7.412166 8.637926 8.111932
H 3.942488 2.948621 2.596833
H 1.050023 1.202928 7.456496
H 7.270819 6.273553 4.390373
H 6.715131 3.119331 7.439490
H 3.569237 3.026007 5.041945
H 1.399173 0.079717 4.442681
H 3.544817 1.672883 5.761634
H 1.947565 5.600357 0.186570
H 0.101603 8.456690 2.290352
H 1.553442 3.784246 3.453492
H 4.583781 8.584408 1.928685
H 8.223276 5.548848 7.195494
H 0.712347 4.729264 5.869341
H 0.339939 4.139207 0.373179
H 6.622632 7.798792 2.693256
H 8.004611 5.835392 0.158133
H 8.893474 8.489252 7.779054
H 4.117834 3.603514 0.032841
H 5.535244 7.223217 8.626580
H 8.553015 2.427132 7.839987
H 0.713076 3.967414 7.183884
H 7.330446 1.635381 4.105453
H 8.003164 2.783424 1.868541
H 5.761903 4.328416 3.748471
H 1.008070 7.059362 6.326807
H 2.196990 4.237123 2.097068
H 1.416894 2.926210 0.320610
H 3.648183 9.031318 3.638923
H 8.547084 3.577212 3.869430
H 3.512924 2.440989 8.544227
H 3.476642 0.106215 8.930311
H 1.827540 2.132866 6.491321
H 7.820757 4.320680 1.981076
H 7.684361 0.729475 0.485014
H 6.188013 1.136318 0.872191
H 0.828133 1.253186 2.219466
H 0.153723 2.608851 4.886654
H 2.314590 5.999527 4.095238
H 5.040980 4.996440 4.874317
H 4.497996 8.605807 4.941107
H 6.760097 5.293418 7.508005
H 2.472441 8.816298 7.755300
H 5.918103 8.141825 6.493027
H 7.396793 7.698925 4.904811
H 1.886184 7.049675 0.728340
96
Energy/monomer =  -0.316457  +-  0.00163751  eV
O 1.109381 4.082979 1.384503
O 5.271743 8.479778 8.438162
O 4.411000 0.875423 1.269409
O 8.100954 8.465762 8.191762
O 5.302525 2.428447 3.534476
O 5.348987 7.741685 5.463486
O 7.732613 2.805818 8.309366
O 6.740149 4.832416 4.920360
O 9.079680 6.236716 3.906565
O 0.925215 0.402147 3.784141
O 3.022169 6.330036 4.824623
O 1.704355 8.127768 6.402686
O 3.774936 6.067171 7.452584
O 7.409605 6.322293 1.707628
O 3.450800 0.347571 4.216784
O 6.851957 0.645880 5.177803
O 0.021777 4.775956 6.270945
O 3.557778 0.922858 7.136573
O 4.213883 3.650822 0.350733
O 3.999141 6.245226 0.754356
O 0.094082 1.148572 6.632994
O 7.573589 0.504107 1.642188
O 1.474609 1.355905 0.688032
O 2.167502 3.391215 6.366724
O 8.860804 3.019861 4.363254
O 2.868292 3.886789 3.778313
O 5.188639 6.549861 3.129211
O 1.597060 7.593398 1.912577
O 7.472981 3.455574 1.859758
O 5.461941 3.416153 6.884986
O 7.208276 5.873259 7.800190
O 0.758564 6.468867 8.744259
H 1.058421 6.924014 2.386103
H 8.150119 6.468544 2.288125
H 4.553235 1.830537 1.057981
H 1.418949 7.470398 7.089993
H 2.305402 0.911370 1.028095
H 5.814787 8.556980 5.315067
H 5.503643 7.184053 3.810079
H 5.804117 2.721227 2.762886
H 5.435135 8.629449 7.511342
H 8.190150 2.010748 7.949204
H 3.598553 6.627535 4.190108
H 3.920855 6.389184 1.749934
H 3.954615 5.146304 7.687025
H 0.353310 8.830190 4.008844
H 3.149936 6.470542 0.452784
H 4.026389 6.133188 6.553892
H 7.340364 0.978525 5.959202
H 4.867577 2.643688 6.789943
H 7.215019 8.093565 8.133639
H 4.975779 3.280245 3.847588
H 0.670811 1.624939 6.034157
H 8.347017 5.713561 4.284205
H 6.321450 3.086882 7.241478
H 3.037903 3.389682 5.998836
H 1.927981 0.279957 3.960435
H 2.455035 3.215747 7.271776
H 0.712392 5.550311 8.955280
H 1.319600 8.442895 2.264215
H 1.980920 3.591238 3.825128
H 4.759028 0.347335 0.506268
H 7.799590 5.410068 7.162539
H 9.019942 4.162486 5.475520
H 0.182704 3.744606 1.464477
H 5.913142 6.564990 2.463537
H 7.591533 6.742034 0.885587
H 8.672900 7.713438 8.051486
H 4.126062 4.567345 0.623017
H 4.776825 7.671757 8.534348
H 8.406168 3.545753 8.303521
H 0.889532 4.511731 6.593516
H 6.465906 1.452156 4.684307
H 7.364917 2.904554 1.053110
H 6.119439 5.338833 4.364153
H 2.203582 7.562283 5.771059
H 2.855902 4.114697 2.814892
H 1.540311 3.245129 1.095354
H 3.950676 0.937389 3.583177
H 8.271464 3.255462 3.738346
H 4.897723 3.620818 8.865379
H 3.881113 0.679849 7.982136
H 0.264349 0.183512 6.803141
H 7.231435 4.312057 1.621703
H 6.651465 0.486855 1.489074
H 7.931059 0.385932 0.747545
H 0.843210 1.200761 1.393463
H 0.078253 2.235151 4.038503
H 2.614588 5.537736 4.498938
H 6.249951 4.215134 5.403257
H 3.744793 0.758731 5.055068
H 6.362464 5.415799 7.788268
H 3.039325 0.106449 6.916126
H 6.043788 7.048437 5.707005
H 0.296492 6.448748 4.748855
H 1.000607 6.826266 0.404220
96
Energy/monomer =  -0.32865  +-  0.00144361  eV
O 1.105310 3.461803 0.548746
O 4.869602 8.294974 8.262726
O 4.440890 0.682443 1.519533
O 7.665215 8.685954 8.813810
O 4.919000 2.631112 3.515836
O 6.657448 8.065006 6.131226
O 6.935705 2.789722 8.298453
O 6.886174 5.071685 4.214027
O 0.415659 7.354551 3.821831
O 1.131511 1.320782 3.736518
O 2.931152 6.669077 4.939519
O 0.572800 8.062750 6.450072
O 4.231245 5.297447 7.239021
O 7.654244 5.116208 1.621877
O 3.628510 0.345070 4.546869
O 7.489097 1.087684 5.197922
O 0.303561 5.078969 5.709183
O 2.556621 0.569836 7.235274
O 4.139197 3.589632 0.648546
O 4.328909 6.562664 1.114691
O 0.043058 2.116214 7.093037
O 8.129776 0.017798 2.363094
O 1.322940 0.857024 0.761689
O 2.338759 3.257406 6.689831
O 0.153245 3.675019 3.386030
O 2.785853 4.167348 4.043734
O 5.704756 7.720885 3.133811
O 1.409679 6.179259 1.724404
O 7.125995 2.672758 1.875034
O 4.933341 2.059495 6.744434
O 6.930851 5.622184 7.822290
O 0.587706 6.166001 8.348770
H 1.264314 6.908108 2.265765
H 8.539203 5.249403 1.968556
H 4.452302 1.575489 1.234668
H 0.667046 7.352318 7.104287
H 2.133063 0.610816 0.379339
H 7.338994 8.660116 5.844715
H 5.171993 8.553803 2.949355
H 5.805373 2.642626 3.107985
H 5.515712 7.991791 7.601999
H 7.808016 2.677443 7.756095
H 3.388177 7.424005 4.648126
H 4.797070 6.926818 1.910895
H 3.564021 4.578550 7.146302
H 0.523658 0.614646 3.693127
H 4.321083 5.649822 0.834866
H 3.925486 5.919075 6.584284
H 7.857671 1.737247 5.844309
H 5.196393 1.171786 7.009650
H 6.716388 8.539094 8.669550
H 5.212716 2.807139 4.383497
H 0.883437 2.447372 6.805979
H 8.778726 7.773885 3.544663
H 5.572623 2.532436 7.293216
H 2.670642 3.327619 5.746120
H 1.915842 0.941611 4.096193
H 2.673786 2.434592 7.039671
H 0.770858 5.303092 8.040608
H 2.336645 5.906525 1.791940
H 1.916143 4.199254 3.668516
H 4.870058 0.278714 0.821173
H 7.279285 6.084056 7.048521
H 0.533693 4.542121 4.922230
H 0.608056 3.681759 1.353996
H 6.569227 8.095091 2.856282
H 7.583478 5.417634 0.735364
H 7.988850 7.772516 8.757853
H 4.184965 3.556885 8.824614
H 4.718038 7.522351 8.802973
H 7.017243 3.745416 8.462895
H 0.184279 4.469369 6.431902
H 6.608692 1.386360 5.060668
H 6.715937 2.505776 1.044128
H 6.599241 5.196897 3.308273
H 1.015858 7.787001 5.661056
H 3.358670 3.489145 3.581814
H 1.139735 2.520313 0.501512
H 3.853492 1.030515 3.963105
H 8.419222 3.851024 3.755901
H 3.173597 3.368867 0.862501
H 3.380779 0.319870 7.655678
H 0.237485 1.328819 7.559486
H 7.391749 3.626383 1.819686
H 7.635351 0.852110 2.392417
H 8.103728 9.043467 1.397637
H 1.596427 0.871657 1.646509
H 0.295581 2.712355 3.459973
H 3.261318 5.937479 4.388571
H 6.617228 5.858235 4.708255
H 3.608012 0.846623 5.385973
H 5.947536 5.582301 7.732302
H 1.887454 9.067401 7.008907
H 6.181421 8.070963 5.328297
H 0.265842 6.620706 4.416447
H 0.836473 6.318504 0.164654
96
Energy/monomer =  -0.304393  +-  0.00120258  eV
O 1.048206 4.129211 0.745720
O 4.872219 7.714287 8.208245
O 3.903204 0.520041 1.135384
O 7.506629 8.322175 8.281773
O 4.616463 2.653730 3.998754
O 6.921153 7.118632 5.633765
O 6.640701 2.633076 8.279517
O 6.180941 4.633959 4.502910
O 8.279629 8.209699 3.464131
O 1.804358 0.897290 4.122714
O 2.980422 7.032388 4.962522
O 0.694460 8.133728 5.717872
O 3.483686 5.045683 6.867949
O 8.125478 5.629907 2.469048
O 4.612453 8.981076 3.495725
O 8.240519 1.591069 5.409115
O 0.596999 4.815112 6.821230
O 3.013489 0.318433 6.841826
O 3.459058 3.095801 9.159450
O 4.101532 5.759195 1.123237
O 0.124112 1.828143 8.145728
O 7.282194 0.556437 1.446677
O 0.962555 0.730945 1.452258
O 2.490056 2.778549 6.534976
O 9.000758 3.340473 3.365521
O 2.605859 4.724728 3.569610
O 6.025576 7.472812 1.852497
O 1.616774 6.679402 1.889130
O 5.862727 3.322324 1.696851
O 5.998271 0.797058 6.374511
O 7.230150 5.166445 8.135687
O 0.920921 7.258854 8.559893
H 1.680897 7.388260 2.547008
H 7.385952 6.218235 2.481306
H 3.933701 1.397406 0.821207
H 0.317666 8.082134 6.645362
H 1.405729 0.030788 1.034679
H 6.632862 7.837481 6.187512
H 5.628064 7.924849 2.640143
H 5.063974 2.768023 3.129622
H 5.841016 7.857746 8.398238
H 7.556458 2.481248 8.362625
H 3.708749 7.464520 4.431951
H 4.778726 6.215611 1.581508
H 2.927341 5.407342 7.549689
H 1.198656 1.230389 4.740602
H 4.552258 4.930575 0.899547
H 3.805724 5.845991 6.440865
H 8.587466 1.256907 6.281415
H 5.074147 0.601471 6.330283
H 7.706705 0.093208 8.645017
H 5.354812 2.788431 4.541042
H 0.943855 2.152758 7.741892
H 7.831558 9.002249 3.757380
H 6.013829 1.368049 7.130620
H 3.230234 3.416767 6.639102
H 2.572127 1.505035 4.327263
H 2.851618 1.931546 6.798256
H 0.871171 6.368859 8.170910
H 2.444266 6.147738 1.837640
H 1.667917 4.391221 3.520234
H 4.451753 0.082070 0.446465
H 8.097170 4.924011 7.717472
H 0.435807 5.326507 5.961976
H 1.486604 4.589927 1.485797
H 6.696596 8.092938 1.561369
H 8.619673 5.744522 1.586878
H 8.332813 7.829139 8.532569
H 3.323479 2.886948 8.227943
H 4.562762 7.085734 8.840456
H 6.782383 3.453802 7.817252
H 1.009099 3.967888 6.570864
H 7.348249 1.245328 5.405606
H 5.906270 3.152075 0.789157
H 5.441547 4.891331 3.934554
H 1.527024 7.691389 5.819339
H 3.100745 3.933403 3.833282
H 0.631611 3.416592 1.215747
H 4.321852 8.980213 2.594142
H 8.584331 4.143335 3.083883
H 2.567489 3.354394 0.226394
H 3.492795 8.774880 7.377189
H 0.513207 1.455464 8.956072
H 6.693431 3.777833 1.778232
H 6.597875 1.182453 1.659665
H 8.175587 0.685199 1.837640
H 1.439204 0.944442 2.298258
H 8.639296 2.977615 4.096946
H 2.952712 6.152343 4.397478
H 6.402248 5.529302 4.826844
H 4.478427 0.742249 3.782369
H 6.763920 5.646567 7.478788
H 2.611166 8.872629 6.162497
H 7.315013 7.625595 4.899123
H 8.913740 8.037459 4.149189
H 1.383610 7.036688 0.272920
96
Energy/monomer =  -0.312277  +-  0.00153153  eV
O 1.294948 4.375228 0.892821
O 3.910745 7.884287 8.553235
O 3.310866 0.598983 1.262128
O 6.645324 8.246241 0.068343
O 4.464924 2.629674 3.615009
O 6.771473 7.514437 6.022792
O 6.651857 2.522919 8.131239
O 7.123788 4.689857 4.214765
O 8.510065 7.636046 3.441485
O 1.766137 0.840897 3.440644
O 4.186180 6.727742 5.022687
O 1.163694 6.668334 5.386674
O 3.138589 5.130225 6.853841
O 8.341297 5.670046 1.254959
O 5.527172 0.009240 3.373187
O 8.597030 1.135643 5.841390
O 9.037209 5.065525 7.304716
O 2.501226 0.047240 6.306021
O 4.029690 2.963458 8.859319
O 3.944812 5.639015 0.871048
O 0.355936 2.371368 8.157826
O 7.512677 1.348768 2.000497
O 0.543206 0.493678 0.936324
O 1.891208 2.781682 6.074828
O 0.180457 3.365028 3.316795
O 2.509523 4.695373 3.807943
O 5.602483 6.591771 2.773446
O 2.188351 7.005445 2.410597
O 6.154778 3.977344 1.710197
O 5.328975 0.562803 6.443511
O 5.663877 5.249053 7.380089
O 1.126065 7.450779 8.490430
H 2.114705 7.830649 3.000993
H 8.559102 6.410655 1.816716
H 4.101737 1.016399 0.881962
H 0.590964 6.520042 6.162153
H 0.547074 1.173188 0.243652
H 6.134166 8.297915 6.069663
H 5.509065 7.443916 3.154374
H 5.307753 3.067573 3.318360
H 4.870164 8.053995 8.338025
H 7.525516 2.434276 7.711766
H 5.123977 6.920969 5.144857
H 4.101311 6.136742 1.692245
H 3.220456 5.393591 7.759543
H 1.865344 0.771362 4.390951
H 4.779961 5.101681 0.872836
H 3.517766 5.795428 6.259388
H 8.643336 1.104698 6.807349
H 4.438254 0.367977 6.749352
H 6.703188 9.093795 0.492555
H 4.626129 2.504904 4.574575
H 0.880562 2.779302 7.402867
H 0.052895 8.168948 2.967309
H 5.665183 1.161858 7.126590
H 2.645734 3.209703 6.507740
H 2.621768 1.048462 3.158604
H 2.067182 1.849932 6.227271
H 2.153413 7.263982 8.525136
H 2.252285 6.218438 3.002297
H 1.718136 4.175685 3.878659
H 3.170592 9.099534 0.587234
H 6.102854 6.042894 7.040051
H 9.133377 5.676140 8.006657
H 2.196322 4.756232 0.795284
H 6.082643 6.785740 1.949528
H 0.077420 5.317941 1.021996
H 7.508298 7.901711 0.181609
H 4.074240 3.931853 8.683145
H 4.022404 7.154874 0.045212
H 6.377533 3.326856 7.763171
H 8.375332 4.402153 7.566097
H 7.737343 1.006901 5.462869
H 6.283811 3.520808 0.920172
H 6.798087 5.522122 3.847870
H 1.810362 5.992491 5.545710
H 3.207560 4.149266 3.506418
H 1.347232 4.063123 1.812424
H 4.954662 0.690062 2.988034
H 8.455472 3.621413 3.544356
H 3.254382 3.079547 0.287671
H 2.024852 8.780702 7.012489
H 0.414573 3.015264 8.880328
H 6.964095 4.513295 1.774994
H 7.612295 2.218135 2.355620
H 8.362446 1.140974 1.621442
H 1.195014 0.741614 1.569657
H 0.170213 2.423313 3.134343
H 4.145235 6.127825 4.265298
H 7.604446 4.946319 4.972608
H 6.395135 0.293840 3.075765
H 4.893330 5.110337 6.749622
H 2.493674 8.429977 5.758489
H 7.495516 7.852667 5.485748
H 9.098487 7.227728 4.160650
H 1.053758 8.159914 0.017041
96
Energy/monomer =  -0.32576  +-  0.0016164  eV
O 1.091003 4.155661 1.576241
O 4.670594 7.739141 8.372274
O 3.898353 1.145278 0.937080
O 7.335647 8.458713 8.918698
O 5.072689 3.343915 4.765764
O 6.949315 7.509168 5.215463
O 6.038392 2.938153 8.370263
O 7.801401 5.022800 4.740787
O 8.273128 7.523699 2.203246
O 2.348581 1.219680 3.290268
O 4.411565 6.902414 4.792939
O 0.684160 7.393310 5.240822
O 3.483014 5.259167 7.291065
O 7.549515 5.041742 1.673567
O 5.127721 9.162580 3.458605
O 0.155751 0.966046 5.630509
O 0.291348 4.330319 7.282711
O 3.832291 9.138633 5.964624
O 2.518390 2.829957 8.672311
O 3.326181 5.342680 1.299334
O 8.535932 1.863322 8.285919
O 7.419339 1.469934 1.942562
O 0.884868 0.078696 0.616836
O 2.658002 2.544161 5.922811
O 8.957941 2.787856 3.606062
O 2.550776 4.763347 4.216136
O 5.361038 6.879603 1.763483
O 1.889356 7.581417 2.352376
O 5.047309 3.163619 2.102448
O 6.311787 1.010695 6.068649
O 6.381579 5.477010 7.771380
O 1.034199 6.959720 8.107318
H 1.816498 8.345373 2.988464
H 7.997545 5.811921 2.005423
H 3.480942 1.824878 0.358145
H 0.761583 7.371144 6.207105
H 0.854370 0.878608 0.117279
H 6.586574 8.245993 5.775646
H 5.339561 7.742821 2.298946
H 5.386584 3.009250 3.868788
H 5.596528 7.925179 8.564337
H 6.811006 2.473498 8.654276
H 3.821868 7.526369 5.283047
H 3.977496 6.039065 1.589388
H 4.254125 5.262812 7.854609
H 2.900096 1.672164 3.942994
H 3.800695 4.585531 1.668586
H 3.786568 5.685155 6.499484
H 0.570832 0.102722 5.711203
H 5.370103 0.932269 5.857965
H 7.753337 0.163461 8.635658
H 5.656754 2.784521 5.299111
H 8.733372 1.467434 7.404071
H 0.108396 7.478578 2.314238
H 6.280733 1.341774 6.953866
H 2.881750 3.144767 6.627208
H 2.762933 1.483679 2.475426
H 1.745930 2.454551 6.095335
H 1.916810 6.962123 8.542153
H 2.280163 6.831199 2.886464
H 1.734477 4.754644 4.736554
H 4.169825 0.351554 0.348302
H 7.008573 5.718826 8.476522
H 0.800628 5.144379 7.524226
H 1.799129 4.804009 1.494973
H 6.240827 6.518556 1.817090
H 8.355555 4.525192 1.574658
H 7.655769 8.255354 0.661883
H 3.264318 3.471728 8.441726
H 4.380823 7.094103 8.964867
H 6.366578 3.830944 8.366126
H 8.600984 4.629580 7.060134
H 8.416899 0.696700 5.407095
H 4.881568 2.366733 1.551311
H 7.129238 5.180842 4.029433
H 8.884638 7.499878 5.117031
H 3.077662 4.139327 4.755375
H 1.078883 3.691215 2.442767
H 4.301645 0.300740 3.018828
H 8.618138 3.558989 4.110693
H 1.850498 3.324110 0.060204
H 4.041908 8.712560 6.851094
H 8.993484 2.751640 8.200013
H 5.748276 3.609071 1.592316
H 8.033390 1.986549 2.548379
H 8.112833 0.938160 1.481467
H 1.638037 0.284006 1.197864
H 0.193163 2.201012 4.221765
H 3.687708 6.255627 4.598984
H 7.256136 4.647900 5.425123
H 5.709790 0.505829 2.969515
H 6.294009 6.139044 7.118318
H 3.346425 0.773946 6.099634
H 6.181494 7.321891 4.678469
H 7.928208 7.864678 3.045591
H 0.626516 7.665334 8.581402
96
Energy/monomer =  -0.34119  +-  0.0013573  eV
O 1.250898 4.054919 1.672045
O 5.055464 8.399093 0.339457
O 3.439763 1.087496 1.098239
O 7.892002 8.544160 8.170788
O 5.729137 3.677162 5.420493
O 5.696980 7.030980 4.960932
O 6.002247 2.510998 0.351557
O 8.189755 4.764311 4.862964
O 8.954762 7.892665 1.579961
O 2.853831 0.752401 3.728208
O 2.754165 6.877463 5.515064
O 0.114466 7.605419 5.016212
O 3.973195 4.932028 6.849460
O 8.133089 5.416535 0.303445
O 5.527546 0.467594 3.992781
O 8.041104 0.895391 5.277515
O 0.934877 4.646241 6.938845
O 3.268219 0.118383 6.894813
O 2.849310 2.986400 8.626292
O 4.064998 5.450971 0.291867
O 8.277421 2.735278 7.703351
O 7.371093 0.936375 1.957171
O 1.156244 0.529146 8.874523
O 1.825204 2.211466 6.033346
O 9.100231 2.538544 3.320285
O 2.812657 4.276683 4.180631
O 6.142498 6.655808 2.258103
O 2.307460 6.636917 2.728995
O 5.175203 3.116222 2.894961
O 5.566086 1.473026 6.951622
O 6.214729 6.195381 7.781569
O 1.257587 6.800761 8.501394
H 2.743326 7.020384 3.493996
H 8.617434 6.245572 0.274075
H 3.796653 1.989582 0.786998
H 0.903735 7.858053 4.506676
H 0.712044 1.268166 8.448116
H 5.433333 7.890879 4.544437
H 6.218711 6.441031 3.185266
H 5.210027 3.478718 4.650152
H 5.633726 8.240454 1.119510
H 6.922141 2.311227 0.091311
H 3.164043 7.669846 5.880853
H 4.791456 5.695452 0.872776
H 4.542922 5.300964 7.578630
H 2.402505 1.442057 4.180533
H 3.394719 5.016952 0.853608
H 4.684338 4.563551 6.270860
H 8.497750 9.141860 5.184835
H 4.795911 0.885323 6.715407
H 7.021486 8.665654 7.707837
H 5.710730 2.910052 5.979134
H 7.977381 2.349469 6.932929
H 0.260875 8.292427 0.837814
H 5.381740 1.660988 7.884863
H 1.976238 2.683961 6.888659
H 3.135663 1.086420 2.861978
H 0.873537 2.106342 6.061630
H 2.182486 6.643467 8.494408
H 2.486965 7.054534 1.818212
H 2.214555 4.014787 4.882258
H 4.113092 0.371890 0.702503
H 7.035488 5.820254 8.168320
H 0.946644 5.417709 7.548569
H 1.761833 4.629203 2.293329
H 6.834774 6.140440 1.885848
H 8.691630 4.820656 0.829105
H 7.519700 8.514800 9.095052
H 3.345158 3.674370 8.137006
H 5.038255 7.563686 9.103684
H 5.819516 3.376520 9.134506
H 0.275562 4.749976 6.226984
H 7.071089 0.780096 4.959197
H 4.258357 3.140325 2.688712
H 8.330346 5.702595 4.577166
H 0.518997 7.417789 5.847234
H 2.985497 5.191418 4.277271
H 1.040590 3.298420 2.241741
H 4.820944 1.052136 3.822965
H 8.801287 3.342945 3.823401
H 2.196627 3.341118 0.156166
H 3.152316 0.369532 7.848455
H 8.893657 3.485697 7.528597
H 5.631702 2.923108 2.040629
H 7.923821 1.650769 2.262146
H 8.057120 0.213509 1.980031
H 1.960295 0.870285 0.117380
H 8.896604 1.781295 3.917630
H 3.004300 6.015383 6.005995
H 7.223702 4.663441 5.182362
H 6.198792 0.690925 3.300111
H 6.382699 6.326731 6.809665
H 2.851143 0.874263 6.428830
H 4.847715 6.616214 5.138466
H 0.339589 7.226156 1.989826
H 1.144855 7.702052 8.204138
96
Energy/monomer =  -0.321553  +-  0.00171417  eV
O 1.326196 4.462543 1.348884
O 6.138431 8.310995 8.865091
O 4.065608 0.232599 1.096115
O 8.139867 9.128576 7.325027
O 5.888609 3.300652 5.129164
O 5.342847 7.139865 4.771241
O 6.267688 3.525270 8.929994
O 8.313136 4.374210 5.425646
O 8.518767 8.484076 2.057471
O 1.844408 1.382620 3.400205
O 1.994692 6.812958 5.892164
O 8.739978 7.413945 4.886976
O 3.582006 4.343438 6.894671
O 8.440168 6.523661 8.749483
O 4.834833 0.335656 4.225833
O 8.242672 1.007586 4.517418
O 1.041084 4.552862 7.571264
O 3.698992 8.596695 7.172859
O 2.957597 2.707176 9.061294
O 4.877560 5.494268 1.176880
O 0.088660 2.236865 9.033426
O 6.976514 1.417757 1.957251
O 1.040390 8.711443 0.094458
O 1.600747 1.424140 6.353369
O 8.843582 3.425236 2.909528
O 3.174308 5.583551 3.947460
O 6.879322 6.262928 2.623550
O 2.365798 8.166178 3.581324
O 4.253261 2.975464 2.383687
O 5.860246 1.399755 6.922825
O 5.975400 6.222585 7.067087
O 2.889800 6.489692 8.697538
H 2.900786 7.480750 3.093999
H 7.671059 6.031850 8.315029
H 3.696421 0.934405 0.586886
H 0.393010 7.483546 4.340808
H 0.943481 0.519463 9.091565
H 5.272181 8.092180 4.655378
H 6.579824 6.481517 3.507356
H 5.677450 3.149148 4.173926
H 6.866502 8.200004 0.280851
H 7.040084 3.272994 0.255430
H 2.640744 7.348398 5.457957
H 5.533694 5.950947 1.661635
H 3.742042 5.182438 7.381994
H 1.557827 1.221276 4.331935
H 4.391187 5.018096 1.873419
H 4.346340 4.142711 6.336193
H 7.793332 0.338088 5.066822
H 5.110246 0.868929 6.608591
H 7.262882 0.256647 7.557191
H 5.916052 2.441644 5.624343
H 8.908445 2.006603 8.157315
H 0.012286 8.217898 1.440312
H 5.515567 1.953607 7.628265
H 1.883398 1.986849 7.068551
H 1.142727 2.077445 3.157486
H 0.742858 1.084793 6.624351
H 3.570645 6.367235 0.241605
H 2.276110 8.946016 3.020883
H 3.469437 4.692628 4.064051
H 4.678206 9.005901 0.434953
H 6.430658 5.372112 7.191183
H 1.720697 4.400751 6.918605
H 1.866267 5.002399 1.976501
H 7.433269 7.051952 2.517117
H 0.080462 6.024280 8.593569
H 8.486520 8.409551 7.936794
H 3.084205 3.348016 8.292826
H 6.158121 7.498251 8.334069
H 5.842042 4.209423 0.304535
H 0.188276 4.560386 7.152087
H 7.638170 1.286648 3.801071
H 3.553920 2.511191 2.941259
H 8.201805 5.295628 5.104612
H 0.008041 7.575352 5.787681
H 2.646889 5.666084 4.767309
H 0.630735 4.209834 1.957762
H 3.977248 0.112939 4.145838
H 8.543180 3.791740 3.724441
H 2.232592 3.160581 0.367359
H 3.670691 7.842274 7.742044
H 0.586351 2.986106 8.793134
H 4.003682 2.827706 1.460859
H 6.474957 1.253754 1.131642
H 7.751262 0.906348 1.914176
H 2.029754 8.629206 0.093590
H 8.052850 3.055055 2.293572
H 2.324228 6.741440 6.751072
H 7.405823 3.930818 5.524605
H 5.109211 0.857486 3.428053
H 5.886249 6.491501 6.115503
H 2.867769 9.102326 7.327433
H 4.653871 6.542870 4.480016
H 8.958155 8.825361 2.876119
H 2.132580 5.876801 8.810633
96
Energy/monomer =  -0.321788  +-  0.00130723  eV
O 1.120328 5.271112 1.841664
O 5.858593 8.130562 0.101702
O 4.280895 0.185019 1.561079
O 8.426709 8.967400 7.460255
O 6.021328 3.679895 5.387494
O 6.041515 6.938908 4.886725
O 6.514187 3.005975 8.777596
O 8.102144 5.553045 5.578013
O 8.618840 0.057792 1.813631
O 1.377798 1.713150 3.152759
O 1.974992 6.382193 6.127080
O 9.117399 7.658723 4.299300
O 3.507141 4.163045 7.139948
O 8.367163 6.442485 8.245901
O 4.880672 9.112720 4.180000
O 7.914565 0.968764 4.827691
O 0.639081 3.589625 6.394021
O 3.998843 8.353850 6.741152
O 2.825841 2.178935 8.914669
O 4.781778 4.646707 0.789492
O 0.062384 2.784028 9.009536
O 6.474257 2.282232 2.592709
O 1.537908 8.887376 0.159924
O 1.709716 0.719508 5.702577
O 8.511419 3.453208 3.675797
O 3.608750 5.399694 4.145641
O 6.817880 6.039812 2.039019
O 2.431810 7.618134 2.964432
O 3.901818 2.966028 3.151000
O 5.981824 1.279277 7.010227
O 5.725336 5.970882 7.439243
O 2.708921 6.578267 9.047025
H 2.977914 6.852906 3.082159
H 0.071247 6.090377 7.943006
H 3.906463 0.913112 1.093705
H 0.853819 7.999429 4.097077
H 2.012411 0.531414 9.125726
H 5.556985 7.807033 4.802108
H 7.246829 6.154513 2.950691
H 5.224508 3.834060 4.872793
H 6.765564 8.025280 0.409350
H 7.245220 3.149299 0.237605
H 1.328633 7.015714 5.748066
H 5.342636 5.155978 1.354760
H 3.822963 4.856377 7.749003
H 0.912073 1.083269 2.542020
H 4.251777 4.090021 1.422115
H 4.232859 4.255050 6.500408
H 7.660374 0.928200 5.753159
H 5.179401 0.722507 6.997275
H 7.558786 8.530400 7.573789
H 5.917680 2.807731 5.798234
H 8.935277 1.979683 8.659650
H 0.108189 9.125307 1.137179
H 6.244220 1.741734 7.843657
H 1.474230 1.244059 4.911887
H 0.633295 2.439952 3.290069
H 1.043723 0.746047 6.341965
H 3.573299 6.795156 0.280725
H 2.906681 8.291821 2.528814
H 3.427504 4.427796 3.889291
H 4.925846 9.088504 0.876702
H 6.554035 5.543113 7.328664
H 1.476227 4.060260 6.413406
H 1.132321 6.218705 2.109486
H 6.609062 6.855345 1.687833
H 8.375593 6.248797 9.154118
H 9.014160 8.249256 7.726773
H 2.930709 2.795118 8.126812
H 5.780180 7.358874 8.644692
H 5.812094 3.563203 9.001326
H 9.107756 4.104944 5.982697
H 8.068854 1.916168 4.686199
H 3.091894 2.459430 3.031013
H 8.777443 6.282437 5.402486
H 8.674176 8.462961 4.729820
H 3.000115 5.533495 4.910463
H 0.326510 4.819218 2.222760
H 4.601976 0.233871 3.315619
H 8.496638 4.322122 4.220198
H 2.085644 2.640580 0.189448
H 3.474131 8.397186 7.496247
H 0.224427 3.280528 8.209363
H 4.465952 2.400289 3.612784
H 5.859323 2.012072 1.907170
H 7.217771 1.659223 2.418555
H 2.037890 8.083260 9.128472
H 7.606184 3.500962 3.326690
H 2.370568 6.850969 6.895156
H 7.285348 5.976089 5.239840
H 5.727851 0.428998 4.383339
H 5.579554 6.411449 6.583678
H 3.382071 8.596904 6.092869
H 5.400440 6.320358 4.462976
H 8.643344 8.456544 2.476895
H 2.323694 6.015443 0.577192
96
Energy/monomer =  -0.332354  +-  0.00129815  eV
O 1.365278 4.874045 2.003120
O 5.712327 8.282452 0.628536
O 3.291349 9.147829 2.074405
O 8.792082 8.324181 6.905732
O 6.244668 2.825387 5.451297
O 5.247854 6.609873 4.568674
O 6.577894 4.244811 8.777773
O 7.474561 5.417415 5.450576
O 8.154609 8.793869 1.233027
O 0.652550 1.852657 2.402611
O 1.554014 5.951907 6.497590
O 7.716834 8.059458 3.788613
O 3.907463 3.449116 7.047991
O 9.069404 6.267018 0.274163
O 5.680379 0.516165 3.643610
O 8.996161 1.467618 5.216028
O 1.057425 3.180398 6.682257
O 4.693506 8.636658 6.212855
O 2.351851 2.396670 0.301674
O 4.045824 4.578369 1.287427
O 8.834495 2.220355 9.087186
O 6.119700 1.864206 1.510676
O 2.319143 0.194483 8.214589
O 2.637321 0.997407 5.560107
O 8.105978 4.032055 3.155855
O 2.757208 5.654682 4.316242
O 6.569917 5.918815 1.661860
O 1.295299 8.581865 3.835686
O 4.027863 3.039508 3.652138
O 6.538470 1.017385 7.760564
O 6.005751 6.443541 7.534952
O 3.287894 6.407122 8.589675
H 1.509902 7.700457 4.201992
H 8.992943 5.476728 8.788526
H 3.316202 0.874269 1.831832
H 8.466458 8.490583 4.238827
H 2.338289 1.090488 8.590395
H 5.057244 7.557336 4.768931
H 6.233427 6.278496 2.525142
H 6.680183 3.656850 5.841582
H 6.660121 8.724966 0.600925
H 7.129525 3.430873 8.711045
H 1.035068 6.748149 6.424179
H 4.921335 4.929120 1.343783
H 4.417875 3.617844 7.851451
H 0.071958 1.202363 1.921893
H 3.907683 4.026841 2.080755
H 4.370833 2.848019 6.559261
H 0.593668 2.047005 5.479181
H 6.388670 0.186500 7.410717
H 8.852475 0.092641 6.660709
H 7.112841 2.436899 5.205150
H 8.191913 1.592176 8.852572
H 8.638153 8.048689 0.829664
H 6.505772 1.544915 6.987439
H 2.152858 0.304844 5.102719
H 0.086953 2.650221 2.500360
H 2.184178 1.203311 6.458647
H 4.108498 6.281883 8.117998
H 1.898180 8.772709 3.034909
H 3.062215 4.787977 4.085425
H 3.977346 8.716818 1.480318
H 6.281451 5.568720 7.736575
H 2.010783 3.234477 6.952915
H 1.956689 5.402758 2.600079
H 6.457957 6.723619 1.102192
H 0.541693 5.915397 0.876269
H 0.151476 8.205749 7.693692
H 2.678695 3.293265 0.248590
H 5.486040 8.034750 8.908533
H 6.869690 4.666864 0.361198
H 0.860459 4.101323 6.440065
H 0.128931 1.292878 4.299443
H 3.299823 2.504867 3.967895
H 8.166162 5.993800 5.890658
H 7.038315 8.685651 3.878029
H 2.280848 5.683410 5.172540
H 0.527681 4.839056 2.493439
H 4.844250 0.103665 3.477891
H 8.165595 4.591394 3.930039
H 1.535372 2.432378 0.832982
H 4.351525 7.993699 6.869103
H 0.235633 2.368498 8.288390
H 4.822455 2.748612 4.185320
H 6.076821 2.760313 1.708146
H 5.780082 1.809429 0.607380
H 2.750478 8.816095 8.823730
H 7.699652 4.666059 2.539008
H 2.213716 6.099838 7.255911
H 6.884136 6.045485 5.027960
H 5.740652 0.967440 2.774470
H 6.143307 6.663957 6.579674
H 3.963310 0.088745 6.175851
H 4.290353 6.318442 4.583327
H 8.064855 8.549805 2.206130
H 3.285621 5.653858 0.036426
96
Energy/monomer =  -0.319983  +-  0.00141393  eV
O 1.586812 4.781071 1.687300
O 5.820969 8.200129 0.411878
O 3.881683 8.257613 2.354001
O 0.457833 9.149002 6.624909
O 6.076780 3.669539 4.609677
O 5.129302 6.265615 4.765973
O 6.441090 2.759628 8.900649
O 7.596669 5.607979 6.339638
O 8.600569 0.251591 0.206840
O 0.308005 1.548801 2.972975
O 1.669416 6.622837 6.410527
O 8.116808 7.702011 4.486784
O 3.669484 3.546843 7.250859
O 8.797520 6.035010 8.782890
O 5.459044 0.348331 4.114139
O 8.271156 2.448631 5.515639
O 1.085267 3.899936 6.620969
O 4.108017 0.077382 6.923861
O 2.917274 2.479642 1.207282
O 4.802818 4.923156 0.413003
O 9.009229 2.906418 8.976065
O 6.655838 1.942130 2.275615
O 2.368509 0.290926 9.045273
O 2.325996 0.371172 4.591477
O 8.450918 4.112776 2.945600
O 2.674236 5.549559 3.976446
O 6.744045 6.233962 2.284640
O 0.931824 7.898324 1.920832
O 3.581947 2.885983 4.538759
O 6.816257 0.762709 7.087183
O 5.192498 6.573992 7.666670
O 2.695431 6.622018 0.180152
H 0.522080 7.061142 1.730821
H 0.580559 6.130343 8.732166
H 4.554798 8.065216 1.638823
H 8.676527 8.237438 3.848230
H 2.755974 1.123583 0.271408
H 5.252635 6.368131 5.723007
H 6.627356 6.681968 3.130717
H 5.535351 4.431748 4.642633
H 6.233399 8.971243 0.083980
H 6.384124 2.236119 8.044506
H 1.405718 7.524223 6.609543
H 5.513840 5.256995 0.880320
H 3.588944 2.668052 7.593321
H 1.016222 1.892676 2.370365
H 5.160660 4.061174 0.070333
H 4.017749 3.422606 6.345311
H 9.012800 2.938705 5.925876
H 5.857191 0.680824 6.672829
H 9.110975 8.661518 6.016003
H 6.752774 3.815690 5.264266
H 9.133663 1.902654 8.866879
H 8.364536 8.712326 8.697382
H 7.371350 1.279990 6.445344
H 1.711245 0.132896 3.863209
H 8.672550 1.718526 2.493415
H 1.808766 0.156323 5.406946
H 3.571284 6.137989 0.116504
H 1.856530 7.864583 1.685344
H 2.786263 4.578974 4.249211
H 4.114932 7.608610 3.076221
H 4.773958 5.837845 8.162876
H 2.003588 3.705377 6.885649
H 2.009877 5.161023 2.524966
H 6.496458 7.012247 1.800353
H 8.627312 5.211219 0.081496
H 9.088624 0.202906 7.336960
H 2.344384 3.237880 1.049265
H 5.447523 7.739069 8.757124
H 7.378243 3.004756 8.977775
H 1.141309 4.879299 6.594163
H 8.663737 2.012557 4.753356
H 3.346265 1.949679 4.731343
H 8.075975 5.783194 7.165121
H 7.368607 8.290777 4.574642
H 2.020552 5.776226 4.622234
H 0.673930 4.591585 1.966180
H 4.552591 0.142782 3.918347
H 8.398576 3.524009 3.696472
H 3.160500 2.579297 2.146933
H 3.455809 0.220711 7.657259
H 0.179652 3.240572 8.120232
H 4.603890 2.899748 4.394677
H 6.303867 2.815284 2.512595
H 6.499222 2.051829 1.239668
H 2.768465 8.745366 0.312234
H 7.663913 4.751626 2.865990
H 2.501544 6.558705 6.804561
H 8.157711 6.011390 5.647857
H 5.844086 0.929199 3.422784
H 6.102342 6.209250 7.529566
H 3.531999 9.031703 6.183219
H 4.264272 6.116530 4.598100
H 0.111010 8.957606 0.846794
H 2.106176 5.999530 0.709625
96
Energy/monomer =  -0.301537  +-  0.00181338  eV
O 1.152731 5.878811 0.913425
O 4.848455 8.965979 1.338390
O 3.392624 0.829155 2.976626
O 0.144105 7.744633 7.567290
O 6.340329 3.767981 5.164427
O 4.999479 6.381063 4.638128
O 5.376244 2.218825 8.333296
O 8.157759 5.790328 5.004279
O 7.250811 0.227575 0.433588
O 1.161647 2.201402 3.308767
O 1.671751 6.149364 5.978373
O 8.318490 8.461151 4.377532
O 4.243074 4.666542 7.599413
O 8.636319 4.456887 7.983724
O 5.590522 9.032997 4.130190
O 8.643505 2.462002 5.435859
O 2.110847 2.685833 7.321652
O 4.389465 8.718058 6.649050
O 2.706966 2.794763 0.993302
O 4.877983 4.323658 2.282440
O 9.055122 2.335220 0.671536
O 6.963933 1.763249 2.833562
O 1.991002 0.438349 8.457354
O 1.717905 9.104251 5.258971
O 8.071713 4.502079 2.271276
O 2.316386 5.057788 3.474371
O 6.611595 6.822937 1.589950
O 0.256580 8.275178 1.937839
O 3.646936 2.728603 5.198917
O 7.057916 0.355189 6.839197
O 6.745521 6.724867 7.879553
O 3.456325 6.783967 0.218995
H 0.607769 7.465732 1.535727
H 7.812597 4.625857 7.486597
H 3.920024 0.666577 2.143722
H 8.364854 8.472147 3.450067
H 1.775453 1.340397 8.206403
H 4.649379 6.455274 5.533014
H 5.888779 7.525163 1.754979
H 6.704249 4.611753 4.835587
H 5.674650 0.133288 0.976626
H 5.223151 1.756363 7.489002
H 1.002603 6.659884 6.495516
H 4.064427 4.839059 2.343477
H 4.735624 3.955630 8.142601
H 1.928043 1.624887 3.115832
H 5.615199 4.931573 2.088876
H 4.769987 4.678139 6.741781
H 9.102828 3.013369 6.051247
H 6.134432 0.090877 6.764969
H 8.695439 8.248522 7.095953
H 7.190021 3.209591 5.198027
H 8.395506 1.611919 0.798854
H 7.405217 8.899219 8.753044
H 7.238320 1.005059 6.142110
H 1.005065 0.470313 4.764181
H 0.781032 2.268850 2.442295
H 1.303908 8.271112 5.331255
H 3.633876 5.999572 8.862860
H 1.205834 8.727804 2.125251
H 2.406083 4.167962 3.751055
H 3.658874 0.069778 3.551419
H 6.475519 6.975512 7.059879
H 2.701477 2.384024 6.660993
H 1.202670 5.446334 1.749457
H 6.599580 6.572574 0.616335
H 8.435028 3.808317 8.701629
H 0.646482 8.442299 8.076095
H 2.739504 3.088711 0.037700
H 4.346057 8.523593 0.651595
H 5.921072 1.720000 8.918420
H 2.085627 3.650724 7.116070
H 0.020587 2.279962 4.669970
H 3.794380 1.887050 4.814574
H 9.126678 5.642948 5.093161
H 7.438879 8.868129 4.537141
H 2.075760 5.587938 4.248301
H 0.507588 5.368956 0.333775
H 5.599080 8.080644 3.964844
H 8.688379 4.469603 3.017255
H 3.509985 3.116701 1.384868
H 3.968262 8.567345 7.494387
H 0.562266 1.823650 0.181857
H 4.532071 3.173630 5.202623
H 7.441224 2.555327 2.501752
H 6.130953 2.160174 3.135024
H 2.756505 0.451067 9.012210
H 7.824913 5.466963 2.283200
H 2.483946 6.254855 6.528626
H 8.056262 6.791224 4.957189
H 6.192325 0.230492 3.416037
H 7.695184 6.684714 7.823752
H 3.602968 8.813412 6.123858
H 4.697256 5.575938 4.202752
H 7.505215 8.874570 1.196688
H 2.535232 6.773685 0.428218
96
Energy/monomer =  -0.318011  +-  0.00114835  eV
O 0.822902 6.646255 1.008963
O 4.136636 8.559029 0.812299
O 2.869607 1.432945 2.865667
O 0.414133 8.086881 7.020774
O 6.439255 3.940125 5.036216
O 5.276377 6.656024 4.691876
O 5.863878 2.097254 6.792779
O 9.131534 4.847104 6.126353
O 6.932355 9.151819 0.409538
O 1.030450 3.149619 2.894253
O 2.639260 5.568895 6.131807
O 8.031802 7.096015 4.918116
O 4.494833 4.193594 7.648384
O 8.428373 4.747665 8.769721
O 6.245025 9.038581 3.645756
O 9.111140 1.406578 5.436025
O 2.018900 2.772215 7.457394
O 3.872564 8.451484 6.853682
O 4.507798 2.986001 1.028588
O 4.142944 5.514387 2.185888
O 8.408843 2.113983 0.232661
O 6.584459 2.293822 2.645911
O 2.014300 0.679269 8.992375
O 2.102347 8.690931 4.405588
O 7.953327 4.649249 2.757597
O 1.365789 5.585084 3.519892
O 6.461546 6.632134 1.416824
O 8.664637 8.530663 2.330084
O 3.494093 2.560284 5.172480
O 6.799250 8.909983 6.815951
O 6.251876 6.195782 7.774712
O 3.131689 6.415248 8.976466
H 0.295736 8.182310 1.948083
H 8.750067 4.746435 7.887366
H 3.423796 1.195517 2.205743
H 8.368990 7.587765 4.158531
H 2.210636 1.579180 8.577465
H 4.870539 7.140534 5.374705
H 6.866187 7.537280 1.558598
H 7.015288 4.407161 5.725783
H 4.931218 8.732377 0.288181
H 6.383091 2.649906 6.191980
H 2.396721 6.179214 6.787053
H 3.593733 5.990690 2.802612
H 4.862152 3.316722 7.420901
H 1.644142 2.487319 2.666823
H 4.921126 6.079168 2.164350
H 5.276070 4.691408 7.668340
H 0.716895 1.479611 6.040360
H 5.860498 8.938639 6.827118
H 8.620968 8.046257 7.160497
H 6.968728 4.175380 4.251374
H 7.575035 1.624128 0.091070
H 7.510143 8.657814 8.988246
H 7.263906 9.153864 6.038019
H 1.292937 8.433515 4.919161
H 0.372454 3.134264 2.178334
H 2.805001 8.714704 5.113634
H 3.600077 5.800191 0.487824
H 8.932623 0.299758 2.561189
H 1.472010 4.616778 3.517444
H 2.708272 0.704739 3.403997
H 6.420388 7.016741 7.250438
H 2.401731 2.756281 6.546153
H 1.121121 6.269682 1.875365
H 6.482843 6.428914 0.438784
H 8.480057 3.779959 9.078272
H 0.738240 8.683266 7.750652
H 4.589364 3.362354 0.108113
H 3.824208 7.785583 0.352434
H 6.565579 1.553361 7.139778
H 2.050274 3.683990 7.674539
H 8.793529 2.379718 5.374189
H 3.414884 2.528918 4.215339
H 0.951280 4.719275 6.042966
H 7.071828 7.098253 4.798721
H 1.849950 5.926657 4.365417
H 0.110998 6.096884 0.607208
H 5.561368 8.585629 3.125331
H 8.813648 4.980091 3.054022
H 4.395364 3.831588 1.562242
H 3.532829 7.655739 7.394335
H 9.094533 1.672768 8.902048
H 4.441150 2.550871 5.343258
H 7.134204 3.095999 2.715225
H 5.972506 2.534304 1.934864
H 2.678720 0.384947 0.537331
H 7.476590 5.414461 2.301217
H 3.307218 4.989654 6.514988
H 8.866448 5.692238 5.713912
H 6.520339 0.693059 3.244627
H 7.102618 5.830735 7.836800
H 3.374970 9.160183 7.361617
H 5.124003 5.733101 4.905146
H 7.407803 9.100396 1.278911
H 2.202292 6.517448 0.050189
