192
lattice vectors: 12.42912112 0 0 0 12.42912112 0 0 0 12.42912112 Energy/monomer =  -0.368799  +-  0.000888532  eV
O -6.31504583 -6.96366310 -2.72627950
O -8.45501137 -4.28040600 4.57241678
O -3.34254265 -7.53874588 -4.81753922
O -6.00126457 2.73719716 4.28764105
O -3.32503390 4.33411789 -7.89316702
O -10.86732292 2.57142377 6.23482895
O -4.04160786 -6.00639248 2.82591510
O 1.37160087 -0.38430426 2.60069180
O 0.16538815 3.71141911 1.34374118
O -4.60142469 -3.04783869 3.58867168
O -8.47128773 5.27224493 -5.48457670
O -2.40646720 1.20477355 -1.77750456
O 2.99062514 0.08082870 -5.12260771
O -2.17296195 2.63227940 0.51625723
O -0.16663843 6.50960827 -3.78184891
O -8.49094486 7.69357872 8.23789406
O -4.60740566 -2.26502395 -2.95746398
O -5.66186476 -9.40780067 -3.66805387
O -8.64172840 -6.90924168 -1.00803602
O -6.07779980 -4.89796257 5.49510241
O 2.34769464 -3.36739612 -6.01602077
O -3.76762342 -7.55055523 0.48845601
O -3.43009281 1.64490891 4.79866838
O -0.46168166 -6.12163162 1.09510243
O -6.50911379 -0.79509622 -8.81709671
O 7.49520111 -4.91360664 -1.69814694
O 3.90259004 -2.11219835 2.64090061
O -0.68540132 9.46042824 2.36137581
O -0.18799661 7.78617859 -6.63894939
O 4.54612160 7.51634836 0.64674801
O 3.73654199 0.48572090 -1.15618587
O -2.21734905 8.33113861 0.26419133
O 4.05333185 -1.98103845 -0.02185570
O 1.90192807 -0.73786831 -2.80972743
O -4.14224911 0.26880389 -3.47064471
O -0.72952807 -1.66858363 6.68440771
O -2.27017903 -6.87003994 -2.08701849
O 2.75970435 -7.42528820 -8.08861637
O -2.25251484 -2.58540106 4.43371773
O 6.79196739 1.08504128 6.35011005
O 5.49075556 5.64833307 2.51119447
O 2.94602489 1.66261744 -11.18212891
O -0.73105466 3.30720711 9.47586536
O -2.29456806 2.04934812 -5.04749346
O 1.78723109 3.34286904 -1.94128072
O 1.19450939 7.50113201 3.06086278
O 0.25740579 3.77765775 4.20728016
O 2.08474922 7.29129648 10.03464317
O 6.13780832 -3.29400706 -4.73900652
O 1.31295585 -4.30244303 0.10245909
O 5.76587772 -10.96664143 1.63199544
O 5.30121088 -1.12653327 6.33600140
O 6.39001274 4.81748056 -6.36224413
O 7.21732378 -0.74047625 0.21252051
O 5.90417480 3.87129521 0.18074951
O -2.98690438 0.55685866 2.40691853
O -0.31108531 -1.99076760 -1.78423977
O 7.31231642 -3.75379443 0.87101680
O 1.21826243 -0.85190046 5.17803812
O -1.06496561 5.10914516 6.14282465
O -2.22679615 8.84171581 -2.69012761
O 4.01270247 2.12188435 -3.72990346
O 1.69374335 4.52970505 -4.40602541
O 10.43322468 -0.98995972 0.03126749
H -5.79312801 -6.26504898 -2.37597966
H -8.41998100 -3.59314179 3.90820169
H -3.37715197 -8.40490437 -4.44185734
H -5.07266521 2.91264296 4.07020903
H -2.59695578 4.66874695 -7.44677067
H -10.30360985 1.91717947 6.68361759
H -3.95338082 -5.06667852 2.94704604
H 1.23877645 -0.39831364 3.55441070
H 0.13583852 3.45060563 2.28717899
H -5.00832415 -3.60508657 4.28174829
H -8.37912846 6.16458035 -5.07643795
H -2.49952078 0.55142862 -1.11293638
H 3.43661666 0.89750516 -4.74682856
H -2.32637024 2.28041053 -0.40385184
H -0.62454700 7.07884359 -4.35806751
H -9.03492355 8.28426933 7.74227190
H -3.72664261 -2.64869761 -2.99651170
H -5.46084690 -9.33606815 -4.59570074
H -8.22439480 -6.27162790 -0.41556787
H -6.96759605 -4.64862728 5.15916824
H 2.04887176 -2.44794869 -6.21551323
H -3.15312243 -7.25187683 -0.16663116
H -4.03584433 1.57588899 5.53983307
H 0.10668758 -5.51180315 0.71371299
H -7.34802055 -1.32536137 -9.07578087
H 7.40926695 -4.66315508 -0.78496742
H 3.17503476 -1.48133922 2.79959226
H -0.05739218 8.75185108 2.42537689
H 0.24250983 7.51276350 -7.39614630
H 5.39381075 8.05878639 0.61367309
H 3.20211983 1.06745338 -0.67476559
H -3.12351322 8.30922318 0.39998388
H 4.00769091 -1.10421813 -0.39931673
H 2.45116353 -0.14531421 -2.29062319
H -4.90046406 0.75393385 -3.82656622
H -0.91604143 -1.57507992 7.63071060
H -2.97441816 -6.76624346 -2.71853900
H 3.18323731 -7.34467363 -7.22243023
H -1.48194635 -2.76315689 3.86267686
H 6.49984837 0.16109729 6.31747103
H 4.73815966 5.30496264 2.96629930
H 2.38359404 2.36589193 -11.38939476
H -0.46115825 3.61055779 8.62746811
H -2.26730871 1.84387732 -5.96944904
H 1.90705061 3.89254904 -1.13334179
H 0.77951699 6.69345808 2.85593605
H -0.25663465 4.22898912 4.86591101
H 1.32062173 7.13611937 9.52436733
H 6.34290266 -3.81580305 -5.48040247
H 1.94986438 -4.48227501 0.80672282
H 4.84435844 -11.00938797 1.62436080
H 4.53303432 -0.59858799 6.61539459
H 6.31594324 4.06403399 -6.94876432
H 6.57920837 -0.37624958 -0.44805548
H 5.21987009 4.09243488 -0.45769536
H -2.52341366 1.29267693 2.00923681
H -0.97196662 -1.71122682 -1.10594165
H 7.06028128 -2.97903299 0.28558564
H 0.38258818 -1.00604582 5.63397503
H -1.87265229 5.07118177 6.69338799
H -2.21766090 8.00881004 -2.25659990
H 4.88136101 2.60390139 -3.73689842
H 1.04253161 5.26815844 -4.25164032
H 10.18956375 -0.70881796 0.94120270
H -7.14357233 -6.71134567 -2.32921052
H -9.00186634 -3.98211813 5.31658316
H -4.16632652 -7.42499590 -5.26726389
H -6.37168217 2.60768437 3.37017345
H -3.58132029 5.06191063 -8.46547031
H -10.81357193 3.34719133 6.83979940
H -5.01617479 -6.24317312 2.96309853
H 0.73124522 -0.91313595 2.24173427
H -0.65650594 3.40389252 1.04012930
H -5.01135921 -2.13793111 3.67012882
H -9.21504116 4.93016529 -5.02637339
H -3.14344025 1.09464312 -2.35185099
H 2.50228548 -0.40059093 -4.42516851
H -2.70722580 3.42956281 0.66376978
H -0.81140471 6.08111143 -3.13051558
H -7.68518734 8.22941208 8.26448250
H -5.14192247 -2.80897188 -3.53671670
H -5.68517351 -8.49637032 -3.35685420
H -9.29443645 -6.46964645 -1.45871425
H -6.02043962 -5.87251663 5.58129311
H 1.44258010 -3.85883570 -6.05587196
H -3.77164173 -6.90572596 1.22618222
H -3.34224772 2.55351996 4.67301035
H -0.14936532 -7.03945589 0.97468501
H -6.32388306 -0.16061966 -9.53934193
H 7.69696808 -4.07921362 -2.07061100
H 3.89378977 -2.14871716 1.62508380
H -1.25110734 9.28205872 1.62822235
H -0.73031974 8.50955963 -6.82543325
H 4.68234873 7.04517221 1.48108900
H 4.22656679 0.95676386 -1.84796762
H -1.93985915 7.40440893 0.32687563
H 3.65147948 -2.51237321 -0.69508928
H 1.17371511 -0.94052315 -2.24266744
H -4.39947176 -0.62374830 -3.20331049
H -1.56143308 -1.84061241 6.26524401
H -1.83610511 -7.74420929 -2.27279305
H 1.87388873 -7.76346064 -7.93528605
H -3.13204074 -2.77696514 4.09514523
H 6.47544050 1.62105608 5.58384228
H 5.66859770 5.10605860 1.74727118
H 2.37403274 0.88985014 -11.07854366
H -1.22229552 2.49213815 9.33124828
H -2.83287001 1.40745139 -4.59817171
H 0.92618746 2.91742206 -1.82573462
H 2.01779318 7.18451595 3.45678997
H 0.80240744 3.18302083 4.75533628
H 2.82533002 7.41345215 9.43700218
H 6.05682564 -2.42694092 -5.18074989
H 1.73553848 -4.51202154 -0.76760751
H 5.89807510 -10.19888783 1.12287343
H 5.25727987 -0.92806637 5.40444708
H 5.47775412 4.88759518 -5.97809219
H 7.13562298 0.08063880 0.73319989
H 6.62958002 4.44024515 -0.09421976
H -3.19699550 0.77163476 3.30854988
H 0.16937001 -2.67924809 -1.37874877
H 7.51060200 -3.42906880 1.75559950
H 1.66010559 -0.32027137 5.83107996
H -0.69557017 5.98683119 6.06865263
H -1.50517571 9.33919430 -2.35033488
H 3.45489883 2.55304313 -3.05991793
H 1.78998995 4.13418150 -3.51006246
H 9.63492584 -1.43550730 -0.22714230
192
Energy/monomer =  -0.370084  +-  0.000956688  eV
O -6.15700626 -6.84982586 -3.16110253
O -8.29605389 -4.29117489 4.36157799
O -3.18839598 -7.88530111 -4.71407032
O -5.61654568 3.05988955 4.14156961
O -3.18746853 4.22505093 -8.33683205
O -10.86509228 2.34894395 6.20300150
O -4.47367048 -6.13978624 2.96709752
O 1.34204662 -0.40568623 2.56862688
O 0.42220464 3.47338223 0.85399169
O -5.00854683 -3.39732313 3.44591975
O -8.46465206 5.23926544 -5.58832598
O -2.21094799 1.25434816 -1.71325958
O 3.17408276 0.44077957 -5.06834745
O -2.37362456 2.97435546 0.54256374
O -0.53041655 6.83518600 -3.56560159
O -8.50866604 7.77211761 8.12770367
O -5.24738741 -2.27044940 -2.37133455
O -6.13927555 -9.55805206 -3.63665748
O -8.06914234 -6.75426388 -1.10236835
O -5.77289629 -5.07035542 5.61507463
O 2.15490818 -3.65483665 -6.03800821
O -4.09924412 -7.24980354 0.37778938
O -2.98936486 1.49928820 4.86222458
O -0.59863108 -6.16661787 0.88175642
O -6.31589985 -0.93752605 -9.21082211
O 7.51783895 -5.15562344 -1.35016727
O 3.48844171 -2.25632429 2.74844742
O -0.43342334 9.91428757 2.06816673
O -0.44782695 7.57238960 -6.43413687
O 4.74306107 7.67786837 0.72862923
O 3.64731908 0.74893105 -1.08127964
O -2.21828198 8.50197697 0.54118311
O 4.20199728 -1.86144054 0.12779754
O 2.01221180 -1.03339481 -2.99567008
O -4.31171942 0.08506046 -3.45150065
O -0.73103827 -2.34175634 6.65598297
O -2.28046727 -7.19876051 -2.30940747
O 2.81758332 -7.11588335 -8.33133125
O -2.23673534 -1.45097411 4.45896244
O 6.76826811 1.44321060 6.20490789
O 5.38857794 5.71871805 2.84854078
O 2.38549781 1.64916945 -11.20580387
O -0.55241960 3.16486335 9.24768639
O -2.65427470 1.96137393 -4.79892015
O 1.78484428 3.47002220 -1.61590874
O 0.74406976 7.17395210 3.62352228
O 0.71144891 3.23057532 3.88607883
O 2.05013180 6.80381489 10.16922569
O 6.40055752 -3.14280105 -4.87463760
O 1.34527206 -3.88640499 -0.02412863
O 5.68330956 -10.76417065 1.80306280
O 5.26550817 -0.92225802 5.92260361
O 6.85934782 4.74948072 -6.13986444
O 7.98621893 -1.05552220 -0.00800955
O 5.69108200 4.17527580 0.63861185
O -3.14400411 0.69784218 2.13635111
O -0.27941149 -2.43353868 -1.61648273
O 7.37429714 -3.57021785 0.84169990
O 1.65396440 -1.01622427 5.30726480
O -0.98308069 4.78794622 6.19451237
O -2.61053181 8.97026634 -2.62131000
O 3.69103622 2.34070110 -3.29065251
O 1.67214715 4.60771418 -4.39540482
O 10.63479042 -0.80162495 0.05135916
H -5.47060442 -6.46961403 -2.62140727
H -8.54893208 -3.61995721 3.70040655
H -3.07471967 -8.87065887 -4.79951620
H -4.81418610 3.50868917 3.80628037
H -2.44333434 4.39888573 -7.73037910
H -10.33365536 1.70871484 6.69530296
H -4.40104294 -5.21629286 3.10158658
H 1.42749834 -0.38638431 3.53622246
H 0.62013942 3.43225312 1.79851830
H -5.42775059 -3.90635276 4.14345551
H -8.35308647 6.11127281 -5.13704872
H -1.75978160 0.49603444 -1.44240415
H 3.54522681 1.08826959 -4.50670195
H -2.56154513 2.46481562 -0.25712517
H -0.68097335 7.09862947 -4.42616129
H -8.98582458 8.16295052 7.39244699
H -4.33966160 -2.64856982 -2.57070231
H -6.05845881 -9.62706757 -4.58418274
H -7.95489788 -6.01827145 -0.47480962
H -6.72131824 -4.93323708 5.37489843
H 2.10467434 -2.78038096 -6.36398697
H -3.82138920 -6.64642572 -0.29152378
H -3.85464835 1.25656796 5.19208479
H 0.13827004 -5.64115238 0.51803565
H -7.10394859 -1.08766627 -9.80025291
H 7.33125830 -5.11330462 -0.40438300
H 2.73420858 -1.61432850 2.75801301
H 0.14397821 9.23564816 2.39898205
H -0.06978476 7.46653795 -7.34035158
H 5.40883827 8.40737152 0.67684042
H 3.14077711 1.25266457 -0.46761537
H -3.14753222 8.45799351 0.49084607
H 4.06663561 -1.12279117 -0.42185119
H 2.03140926 -0.19518757 -2.48925853
H -5.07065487 0.65713632 -3.31648207
H -1.29589331 -2.59794331 7.39194441
H -2.82721424 -7.36215830 -3.04426742
H 3.33442426 -7.12990808 -7.51820517
H -1.91739893 -1.78371727 3.60228467
H 6.21279335 0.68261039 6.06510782
H 4.55272007 5.80951738 3.28866649
H 1.70635557 2.27185035 -11.33669853
H -0.01087247 3.34728479 8.47673798
H -2.59123254 1.78031957 -5.73410559
H 1.19178975 3.65536857 -0.89748108
H 0.42787871 6.90643215 2.78080797
H 0.05206542 3.73512077 4.29926634
H 1.25169694 6.72077465 9.60800743
H 6.53068781 -3.69879580 -5.65077209
H 1.73654651 -3.02743006 -0.00143361
H 4.84395933 -11.06856632 1.66824007
H 4.41961575 -0.51868278 6.04639626
H 6.68153524 4.11297798 -6.80650091
H 7.42000198 -1.28455853 -0.76659840
H 5.06744766 4.65128708 0.08044659
H -3.12368798 1.55510616 1.73019195
H -0.67702293 -1.80432737 -0.99757975
H 7.73851204 -2.78201818 0.51247263
H 0.76999319 -1.10950291 5.67626905
H -1.80074275 4.76704168 6.75774431
H -2.68492270 8.04227543 -2.48371792
H 4.54942036 2.73772550 -3.30871105
H 1.00752580 5.25005865 -4.55615711
H 10.49652576 -0.27501166 0.87041205
H -6.84916592 -6.84900141 -2.45710969
H -9.08129692 -4.48550797 4.87642670
H -4.04009342 -7.68081570 -5.10873175
H -6.02257919 2.59121704 3.39488459
H -3.46723843 5.13411617 -8.52199364
H -10.84272861 3.12079692 6.78072596
H -5.36542368 -6.46977711 3.02560592
H 0.80715853 -1.15452814 2.35394549
H -0.48886073 3.20972061 0.86108291
H -5.31394386 -2.49269366 3.49643373
H -9.13946533 4.81660748 -5.07692051
H -2.90400600 1.03760147 -2.26156378
H 2.76874042 -0.25699738 -4.53690481
H -2.97842097 3.71837735 0.53607398
H -1.30627859 6.48680925 -3.19079018
H -7.65587854 8.20506859 8.16780186
H -5.71006203 -2.39343405 -3.24681807
H -6.05433702 -8.59815121 -3.47099733
H -8.97215939 -6.74495840 -1.36434948
H -5.65346289 -6.01147461 5.76342154
H 1.17744327 -3.94558191 -6.04273939
H -4.10794640 -6.79498005 1.22367775
H -3.13159299 2.45827127 4.53571606
H -0.37382987 -7.13744164 0.76577592
H -6.01620531 -0.06506491 -9.26075268
H 7.59431171 -4.28127241 -1.59961474
H 3.69214725 -2.19008207 1.84776986
H -1.09619999 9.50769329 1.47501719
H -0.63118219 8.53490257 -6.18840504
H 4.81630230 7.26765251 1.61866224
H 3.69117618 1.22933006 -1.92479765
H -1.87699640 7.55264807 0.65316212
H 4.71937418 -2.39486217 -0.44181722
H 1.31738544 -1.52524471 -2.58072591
H -4.48654890 -0.74126148 -2.97043657
H -1.27478135 -2.08254814 5.86679554
H -1.56670821 -7.82583618 -2.47195768
H 2.39764953 -7.98087358 -8.42248535
H -3.16508913 -1.25002646 4.45934582
H 6.84380198 2.05928612 5.46281624
H 5.30172491 4.90469122 2.29694009
H 1.77718210 1.01463544 -10.67823219
H -1.28622293 2.62327194 8.96670818
H -3.33641863 1.35959518 -4.45967913
H 1.12677479 3.07443905 -2.22065401
H 1.57539773 6.60896301 3.67015266
H 1.01958632 2.72336650 4.62718534
H 2.80870104 7.07579756 9.55095291
H 6.28271580 -2.27446604 -5.26753283
H 1.87425899 -4.33074617 -0.64986801
H 5.68770266 -9.98529530 1.19216847
H 5.25001192 -1.08476198 4.97924519
H 6.05838776 4.81921721 -5.57063246
H 7.86817741 -0.08097080 0.24592541
H 6.54005384 4.56811714 0.46225148
H -3.00043702 0.82072788 3.07477760
H 0.13663004 -3.09106445 -1.08496606
H 7.58681536 -3.40621638 1.77213895
H 2.04686880 -0.37893072 5.88804054
H -0.74742091 5.73290443 6.04062176
H -1.78555501 9.28655910 -2.16534281
H 3.18144345 2.87131071 -2.66393256
H 1.83400095 4.62094545 -3.41858554
H 9.74506950 -1.16203380 -0.12460536
192
Energy/monomer =  -0.369874  +-  0.000931059  eV
O -6.14286137 -7.11330223 -3.15927124
O -8.12962151 -3.85482216 4.49706650
O -3.22773242 -8.24893951 -4.92343712
O -5.53968763 3.34113431 3.75204182
O -2.50336695 4.13489819 -8.79546356
O -10.82560158 2.20862484 6.28127956
O -4.43026447 -6.14918661 2.76858211
O 1.50003529 -0.55815393 3.08831167
O 0.37959963 3.73897457 1.01649749
O -4.76295185 -3.47007799 3.78057909
O -8.48285484 5.62720966 -5.91950369
O -2.45683122 1.40960085 -1.63973355
O 3.27297974 0.01206714 -5.02061129
O -2.27047467 3.09610200 0.41049671
O -0.27591392 6.76142311 -3.22696519
O -8.54260159 7.82953167 8.14167595
O -5.47117615 -2.48277783 -2.38784075
O -6.19828463 -9.76514912 -3.66060162
O -7.89395094 -6.67793417 -1.19636011
O -5.82611942 -4.94179678 5.84317446
O 2.02701735 -4.00874233 -6.50420856
O -4.17028570 -7.38212442 0.27379462
O -3.00442672 1.53904665 4.76982880
O -0.18469504 -5.97998857 0.94596177
O -6.56759262 -0.66672599 -9.25216484
O 7.69445181 -4.96072340 -1.50822675
O 3.37919211 -2.30639458 2.45608950
O -0.37509811 9.86604786 2.65198016
O -0.46404287 7.48085690 -6.13507175
O 4.63258123 7.49605560 0.79293919
O 3.44904256 0.39931098 -1.22153556
O -2.19074249 8.58009148 0.83328807
O 4.52191210 -2.16311097 -0.32650930
O 1.99967301 -1.42283630 -3.09930325
O -4.65994692 0.53567183 -2.89424038
O -1.09944284 -2.30651903 6.61228418
O -2.40508461 -7.09119940 -2.34626675
O 2.56259084 -6.84387302 -8.25262451
O -2.22749162 -1.35409653 4.37665892
O 7.06817770 1.54059660 6.27201128
O 5.22485399 5.90191889 2.94643092
O 2.23223925 1.59264588 -11.14533424
O -0.65604115 2.77067566 9.54981232
O -2.50499606 1.59158456 -4.73992014
O 1.62007010 3.93358850 -1.61542380
O 0.24021193 7.12704659 3.47856474
O 0.69330537 3.43120551 3.77070332
O 2.33301878 6.85475349 9.99586010
O 5.80854607 -2.95654106 -4.91083288
O 1.79784488 -4.51046991 -0.15514231
O 4.88024616 -10.87326050 1.72940326
O 5.61247301 -0.75493503 5.92012835
O 6.63890600 4.55804110 -6.36886835
O 8.34275436 -1.19630384 0.01806913
O 5.79101276 4.01478863 0.83733928
O -3.06352186 1.19776225 1.95810676
O -0.07208591 -2.36249733 -1.67976809
O 7.56405163 -3.50588846 1.07954121
O 1.40733755 -1.48631501 5.91533613
O -1.01498830 4.65341806 5.76549530
O -2.57579470 9.15019608 -2.62780333
O 3.54217100 2.45550871 -3.06986737
O 1.67291427 4.73597717 -4.88168478
O 10.95676136 -0.38139972 0.07739020
H -5.56315994 -6.37855959 -3.04345441
H -8.54462528 -3.43460846 3.69707108
H -3.16721416 -9.21795845 -4.78148603
H -4.61985731 3.37839818 3.52119184
H -2.18389368 4.47876692 -7.91400528
H -10.46225166 1.45579636 6.72237015
H -4.04868317 -5.59132099 3.43731999
H 1.38197792 -0.79748213 4.00337648
H 0.26695234 3.71396828 1.95556867
H -5.17808199 -3.81348157 4.58478832
H -8.19766235 6.34006071 -5.31526232
H -1.89655495 0.65086007 -1.31466913
H 3.54438734 0.75885636 -4.40304232
H -2.43493819 2.72300315 -0.43809843
H -0.51957256 7.10246611 -4.08191347
H -9.15347099 8.00213623 7.44013929
H -4.53833628 -2.57619953 -2.69594264
H -5.99324131 -9.93227768 -4.58734608
H -7.89717293 -6.07083225 -0.44323480
H -6.52082157 -4.79349422 5.21973085
H 1.83928490 -3.07610393 -6.58074713
H -3.88122034 -7.12504768 -0.59116101
H -3.79865861 1.59887242 5.25571537
H 0.52212965 -5.49617338 0.47414532
H -7.16809654 -1.39716220 -9.27398586
H 7.52961826 -4.91852665 -0.57560158
H 2.64693069 -1.65494704 2.70023966
H 0.04839941 9.01536274 2.81969404
H -0.38973221 7.48306084 -7.06224871
H 5.06874371 8.37204742 0.66255122
H 2.99837899 0.79692227 -0.45020780
H -3.12209392 8.45318127 0.81139159
H 4.53919220 -1.24028897 -0.62724930
H 2.00837016 -0.73685837 -2.40615416
H -5.27082300 1.32222092 -2.80115294
H -1.65457261 -2.05836320 7.31780386
H -2.67500257 -7.34925604 -3.25183296
H 2.85797644 -6.62330389 -7.37266922
H -1.64181483 -1.69801772 3.68800092
H 6.56543684 0.70460993 6.19116116
H 4.37369204 5.87160397 3.36482906
H 1.54655671 2.18870568 -11.17345428
H -0.79127485 2.55252481 8.61026764
H -2.37305284 1.47405231 -5.65204620
H 1.38038957 3.92000771 -0.71444738
H 0.08970985 6.69336319 2.64338136
H 0.12736222 3.86339188 4.39148188
H 1.38866878 6.89592552 9.80612087
H 6.20832634 -3.71866035 -5.43900824
H 2.67261886 -4.25990725 0.06335966
H 3.96454000 -10.86776257 1.63588786
H 4.71980047 -0.57475072 6.25555420
H 6.73448896 4.44651842 -7.31092787
H 7.87481546 -1.00618291 -0.80977708
H 5.22361422 4.33017111 0.16620259
H -2.87567425 1.96156490 1.38327265
H -0.33717820 -1.56867254 -1.19444084
H 7.95616961 -2.67215562 0.78949594
H 0.50032210 -1.34848702 6.25867796
H -1.70892537 4.52336454 6.43664837
H -2.93921924 8.37289524 -2.21223783
H 4.46326780 2.76683879 -2.93259358
H 0.71307689 4.68138456 -4.97293568
H 10.61181641 0.31755459 0.55040091
H -6.71744490 -6.88879108 -2.37460923
H -8.86124134 -4.05314493 5.06934261
H -4.18024015 -8.03938580 -5.00964975
H -6.02684498 2.89674020 3.01816344
H -3.04661131 4.88849068 -9.10935020
H -10.64087677 2.91895652 6.85273504
H -5.37363625 -6.08689117 2.72309899
H 0.75981569 -0.95085239 2.67842650
H -0.51054132 3.54625559 0.71785718
H -4.36320591 -2.64172745 4.03621340
H -9.28097916 5.25996113 -5.53126764
H -3.33263373 1.11838484 -1.91886508
H 2.90737987 -0.67537135 -4.43548107
H -2.93452334 3.80637550 0.39516246
H -1.12159121 6.40622616 -2.80406094
H -8.03304005 8.62746239 8.03484154
H -6.02494574 -2.69687796 -3.17262816
H -6.15108442 -8.80055428 -3.60987401
H -8.70057201 -6.38227797 -1.72095823
H -5.86302185 -5.87540960 6.04419088
H 1.12132585 -4.35639238 -6.40230083
H -4.09906483 -6.61663198 0.84923762
H -2.56914711 2.43402457 4.69704247
H -0.04616283 -6.91384602 0.68845153
H -6.90711212 0.08092919 -9.79690075
H 7.27231121 -4.17199755 -1.79358268
H 3.76945639 -1.83187652 1.75518286
H -1.09344137 9.64233971 2.05347300
H -0.70679122 8.36758709 -5.94760084
H 4.75946045 7.10612679 1.65143704
H 3.57494497 1.13526380 -1.81596076
H -1.83057201 7.70756483 1.12436712
H 5.18386507 -2.49916315 -0.94801193
H 1.36568606 -2.05897617 -2.72579932
H -5.22706175 -0.20165837 -3.09254527
H -1.41803968 -1.88406849 5.79635906
H -1.95355058 -7.86129379 -2.05073357
H 2.17997241 -7.71779013 -8.25699139
H -2.24937725 -0.38448262 4.31942749
H 6.71796322 2.23737502 5.76005316
H 5.29521608 5.15972662 2.30655217
H 1.99731433 1.10337245 -10.39729309
H -1.28691339 2.16239548 9.90384007
H -3.20270658 0.94864255 -4.48936367
H 0.83055848 3.69197607 -2.07430577
H 1.18753719 6.88201666 3.66646838
H 1.06032884 2.74881577 4.27522802
H 2.73673224 7.48253345 9.45966148
H 5.83314037 -2.09014916 -5.36018801
H 2.00168514 -5.00391531 -0.98027140
H 5.12604237 -9.95293903 1.43458772
H 5.40870714 -0.77640259 4.98134184
H 5.67356396 4.70172644 -6.28138208
H 8.13782692 -0.66497296 0.81618673
H 6.67768288 4.33210659 0.48104876
H -2.73979855 1.57267559 2.77158856
H 0.48008257 -2.84590459 -1.08154559
H 7.48837805 -3.39149690 2.02539420
H 1.98402631 -0.82854289 6.24829102
H -0.84693968 5.60984612 5.73334742
H -1.65483201 9.29413223 -2.20807171
H 2.98626375 3.03541708 -2.51735210
H 1.72175324 5.06535387 -3.99566340
H 10.27768230 -1.04334986 0.01784572
192
Energy/monomer =  -0.370913  +-  0.000942602  eV
O -5.73097515 -6.93127966 -2.86485648
O -7.89573288 -3.70803404 4.47894144
O -3.37824440 -8.43273449 -5.09706831
O -5.57483912 2.69179368 3.33525038
O -2.46082687 3.95275593 -8.94019127
O -10.63753033 1.95452094 6.20584202
O -4.29174709 -6.20350409 2.82748532
O 1.37058997 -0.37653890 3.43420076
O 0.78124648 3.81646800 1.38765538
O -3.89604568 -3.62534523 3.90778613
O -8.67431355 5.48466921 -5.97920561
O -2.60007405 1.43136919 -1.13798082
O 3.37188363 0.01688785 -4.94262743
O -1.73014462 3.58673334 0.07557734
O -0.20510291 6.72417784 -3.15170717
O -8.58927155 8.02873230 7.95069838
O -5.17827845 -2.06874561 -2.74298596
O -6.44037485 -9.79865837 -3.93386412
O -8.28711033 -7.07895994 -1.01656580
O -5.63123846 -4.64136744 5.73611403
O 1.59941185 -3.98063159 -6.69398689
O -4.34355450 -7.16871023 0.25223580
O -2.76673818 1.46066344 4.52852488
O -0.37256002 -5.94379520 0.96803623
O -6.81914330 -0.53922039 -9.03864574
O 8.09164906 -4.70007563 -1.21430838
O 3.44756651 -2.33990622 2.20561934
O -0.24809043 9.89759731 2.87783575
O -1.03300464 7.64021969 -6.18367100
O 4.63423920 7.53449631 0.68514156
O 2.86842227 0.19031072 -1.13793683
O -1.89316249 8.85392857 0.86208689
O 5.32822943 -2.79778361 -0.88394803
O 2.30273700 -1.88136482 -3.01620150
O -4.83996487 0.70576519 -2.67383599
O -1.59915113 -2.48519874 7.31892872
O -2.51400757 -7.43020916 -2.72965455
O 2.73025966 -6.40467501 -8.61284637
O -2.81291795 -1.27746964 4.71535587
O 7.16715384 2.15754533 6.02400064
O 5.42408323 5.70420408 2.94312716
O 1.92186570 0.99383217 -11.20158958
O -0.84687304 2.84641051 9.50339127
O -2.44116831 1.17959332 -4.78982162
O 1.68007588 3.74409008 -1.89264238
O 0.09660810 7.13232994 3.39813638
O 0.72601360 3.84077740 4.04130459
O 2.36109281 6.79016304 9.88084888
O 6.05427074 -2.67487621 -5.07313442
O 1.77850818 -4.35552597 -0.22607845
O 4.53228331 -10.63627720 2.05991316
O 5.75645924 -0.18990558 6.17118406
O 6.51032114 4.87078571 -6.81227064
O 8.20378399 -0.91155851 0.40322968
O 5.76444530 3.89071131 0.71470594
O -3.12193346 1.05769777 1.88105643
O 0.09640629 -2.77298188 -1.36625934
O 7.58590984 -3.66312099 1.26722884
O 1.15808964 -1.32193208 6.08365679
O -1.08311129 4.88223076 5.92030191
O -2.53964472 9.34156990 -2.70294952
O 3.22732282 2.16112518 -3.27860522
O 1.25885224 4.39452457 -5.04921293
O 11.35169506 -0.76336610 0.18572356
H -5.02074766 -6.68723202 -2.30418205
H -7.86577320 -3.15714240 3.68272734
H -3.18717837 -9.34737015 -4.98925257
H -5.20157719 2.92370176 2.46010637
H -1.96142817 4.60254908 -8.43619537
H -9.95754719 1.34130847 6.46263409
H -4.02306890 -5.37663221 3.28738332
H 1.29886639 -0.11372051 4.34519148
H 0.56391495 3.77996564 2.40059423
H -4.65869188 -3.97824287 4.46976757
H -8.68575859 6.34703398 -5.62241602
H -2.20974302 0.53701419 -0.92096370
H 3.30055261 0.72555614 -4.32081509
H -1.99414265 2.77104044 -0.40506715
H -0.62859571 7.53114748 -3.49230933
H -9.28264999 8.52812481 7.49986601
H -4.21828127 -2.30220604 -2.83825898
H -5.90792418 -9.56654263 -4.66449022
H -8.21913528 -6.24023056 -0.59923053
H -6.50334883 -4.57347679 5.31813574
H 1.50837195 -3.08155870 -6.53424454
H -4.44501257 -6.35301924 -0.24483716
H -3.69005775 1.58972287 4.88766241
H 0.38351083 -5.71376419 0.45663497
H -7.16554976 -1.12128758 -9.77582169
H 7.80551767 -4.44670248 -0.29137444
H 2.67592740 -1.74794185 2.25472951
H 0.02757387 9.01407909 3.17927313
H -1.06784081 7.65950966 -7.16373539
H 4.95739508 8.30619144 0.17434640
H 2.53400087 0.52485877 -0.28194129
H -2.84826636 8.81929684 1.06384647
H 4.67744923 -2.13174033 -0.65628904
H 2.73419523 -1.24969673 -2.36112428
H -5.38808489 1.36538553 -3.16200733
H -2.00562334 -2.72740626 8.13716602
H -3.05022812 -7.40676785 -3.55135465
H 3.07143569 -6.33737087 -7.72083855
H -1.86756122 -1.36160111 4.63286304
H 6.67783689 1.31312644 6.00946140
H 4.50702763 5.88049459 3.16795921
H 1.40859234 1.82616794 -11.18345356
H -0.63815361 2.84775400 8.59702492
H -2.21827126 0.66024971 -5.54211378
H 1.79563630 3.92966461 -0.97189450
H -0.21532258 6.80680656 2.54148936
H 0.16887784 4.23340559 4.72906113
H 1.42231214 6.75894403 9.71480274
H 6.30335617 -3.42428708 -5.58613491
H 2.59660816 -4.21632242 0.16683632
H 3.69505143 -10.89262295 1.70088387
H 4.84458017 -0.14968373 6.54093504
H 6.49261189 5.03408527 -7.73160505
H 7.86360884 -0.24668059 -0.17021877
H 5.11317492 4.47356033 0.34739000
H -2.55788922 1.80693603 1.71020019
H -0.27927476 -2.24619055 -0.66418177
H 7.40526485 -2.73732901 0.99933809
H 0.35805267 -1.50520778 6.58413267
H -1.85142279 4.52386236 6.37514734
H -3.00543118 8.63226700 -2.27954388
H 4.11381340 2.46777272 -3.43239832
H 0.59647226 4.85619497 -5.60171366
H 11.82423782 -0.29061794 0.83866125
H -6.45264530 -6.82496071 -2.28817201
H -8.83957291 -3.75879860 4.61538839
H -4.21545029 -8.35444069 -5.56649256
H -6.46375561 2.28732920 3.15906334
H -3.11182117 4.54180384 -9.28183460
H -10.74618530 2.61617637 6.83109426
H -5.23220444 -6.30622816 2.92791319
H 0.74155283 -1.17049253 3.40287590
H -0.06030558 3.61011982 0.95695978
H -3.78097129 -2.72608328 4.21791410
H -9.35879517 4.91972017 -5.57815695
H -3.48061705 1.29117882 -1.53332365
H 3.04652238 -0.73532629 -4.43598223
H -2.54280472 4.09449339 -0.06993048
H -0.95884931 6.05863476 -3.05143690
H -7.87749243 8.63556576 7.94061995
H -5.61078215 -2.24471474 -3.56438828
H -6.35690165 -9.01668644 -3.41935563
H -9.05822086 -6.81207418 -1.53893137
H -5.53881979 -5.57295704 6.00569105
H 0.75559968 -4.37246895 -6.44997406
H -4.15792418 -6.81607151 1.12390220
H -2.56358910 2.30670071 4.21041393
H -0.19872591 -6.88094378 1.17728448
H -7.00167084 0.37784359 -9.36312675
H 7.33966589 -4.71931028 -1.77567196
H 3.11014414 -3.10938334 1.76591063
H -0.74579775 9.64315891 2.10349631
H -1.44984078 8.49887276 -5.92445898
H 5.31838179 7.21191740 1.26258886
H 2.95480800 0.88323039 -1.74278545
H -1.64493859 7.92996407 0.70733851
H 5.79985762 -2.34192824 -1.60823250
H 1.43231392 -2.04969215 -2.59868002
H -5.04694796 -0.16643955 -3.01604009
H -2.22964716 -1.97024858 6.84543133
H -2.14167070 -8.31746292 -2.70541811
H 2.08310962 -7.09279251 -8.67377758
H -2.84307337 -0.30129594 4.62404871
H 6.78678274 2.60700536 5.29778433
H 5.49082136 4.75643539 2.67040777
H 1.56772947 0.51500446 -10.42701340
H -1.19378805 2.00247431 9.66778183
H -3.27482438 0.87105340 -4.47138786
H 0.74389464 3.45859361 -1.99965584
H 1.02609611 6.99113035 3.45473170
H 1.34194732 3.20137167 4.51443005
H 2.78294921 7.36932087 9.18967342
H 5.92974377 -1.86848271 -5.53754759
H 2.12228393 -4.58852577 -1.13040102
H 4.83385277 -9.89388371 1.51554883
H 5.67226028 -0.37422249 5.24908876
H 5.61216354 4.84596205 -6.56990433
H 8.56767082 -0.49146286 1.22207582
H 6.58054781 4.39850903 0.51654959
H -3.19606924 1.11396754 2.82126141
H 0.63193899 -3.41028070 -0.91763121
H 7.96934748 -3.54196119 2.13673687
H 1.74097514 -0.92086595 6.69944048
H -1.13331711 5.78586578 6.10573339
H -1.91842413 9.74523258 -2.08728623
H 2.80697727 2.80140281 -2.73144817
H 1.19931006 4.90952444 -4.26542044
H 10.67971516 -1.24515569 0.58503294
192
Energy/monomer =  -0.369864  +-  0.000949159  eV
O 11.05754471 11.24457550 12.34906959
O 5.79856109 1.97926808 5.48408890
O 9.01395320 10.67275942 2.87047959
O 8.97997713 9.10739421 5.91882420
O 2.63132286 4.56063462 4.71828223
O 5.69102955 11.87224680 6.57217026
O 11.61573667 4.51336860 11.35232616
O 11.29084337 9.10661626 2.68142700
O 3.57163715 3.13332939 6.80632210
O 1.31925774 9.66788483 1.36856842
O 8.16353034 6.05373764 10.74211884
O 8.46547127 8.38251304 0.74253845
O 3.32550526 6.54480410 6.34881258
O 5.41457462 2.86162519 1.96320331
O 3.48964691 9.45609474 6.71524191
O 0.34396929 11.28020728 8.87808728
O 2.24781037 12.38593197 2.88645554
O 7.66998100 2.14318562 0.49895024
O 2.95454073 4.16153335 1.79557407
O 4.89260960 1.01644515 9.38086534
O 1.31862068 6.16851806 9.22358131
O 8.35125923 4.87410307 0.97842771
O 12.19624830 4.66081238 4.35534668
O 11.43115902 2.40775013 8.09163666
O 6.10595799 10.58818054 2.44847775
O 5.10890579 7.33366442 3.03278923
O 2.58638144 1.52360725 10.79424203
O 10.00393390 7.74272156 9.23524284
O 5.98575782 6.33615637 6.90549946
O 10.90503025 3.64810943 2.19891358
O 2.14007949 7.01090336 0.99120712
O 6.02364493 12.25504398 11.97953606
O 0.86561978 3.53110886 9.60140991
O 3.14369297 7.85805702 10.97946167
O 0.29681253 7.29067420 4.46216011
O 10.23028755 3.75495338 5.90805102
O 5.63465118 4.18081665 8.61741257
O 4.87569618 0.64053726 3.27322960
O 8.46753025 1.63749314 5.62946415
O 5.73669815 10.83774185 9.20087623
O 1.84039438 0.83894682 7.66152430
O 9.62709808 11.88298034 6.79552269
O 6.80417633 4.82405090 3.29587555
O 8.19338513 3.51799298 9.61527658
O 3.29285550 4.04072094 11.40014744
O 8.34773255 5.73098945 5.64540911
O 8.22996712 10.70521545 11.55339343
O 2.31074715 8.90612411 3.88478494
O 3.18071747 10.90256881 0.00263328
O 10.84038926 7.23698806 6.73509407
O 5.97710085 9.30875587 5.67044258
O 9.27352905 0.96133996 3.05772019
O 5.72722816 8.47014237 0.60799474
O 9.83890342 1.10929346 11.63684368
O 11.62811565 9.17209649 10.77384067
O 12.19311142 11.54673862 4.01062107
O 12.02587509 7.03252936 12.23847008
O 3.21549606 11.77559661 5.61378574
O 0.88227273 2.99790215 0.93905401
O 7.37038136 8.54861760 8.79070139
O 5.44190979 6.19577598 10.71864808
O 3.10238362 10.13660717 9.58204437
O 1.06837535 0.31607532 0.31468963
O 8.55239677 0.04090309 9.31612015
H 11.57653427 10.58957290 11.86944770
H 5.28848648 1.56609345 4.67452431
H 8.10340118 10.52477074 2.58341408
H 8.14208317 9.29137706 6.39106321
H 2.79633522 5.47408200 4.88641405
H 6.08562184 0.23050192 6.00637054
H 11.54906267 3.96664810 12.09922737
H 11.86758662 9.37609601 1.91629409
H 3.19803810 3.74484825 6.11332512
H 1.55669499 8.77274323 1.11560822
H 8.53870582 5.65589190 11.56026554
H 8.89680481 8.49042320 1.54586124
H 2.68991566 6.33851958 7.00867176
H 6.16756582 2.33720899 1.59629571
H 3.26292229 10.29530906 6.36662007
H 1.17155230 10.92379415 9.31820250
H 1.49677754 12.08067608 3.44364929
H 8.43077087 1.73197436 12.37744143
H 2.14174891 3.62906456 1.56346381
H 4.12666321 1.04400253 9.98936463
H 1.30674553 5.25023651 9.46022224
H 9.13987445 4.34219837 1.09888852
H 11.60886199 4.25069905 5.00576782
H 11.35206318 1.50312960 7.88263130
H 5.64169979 10.27637672 1.66984463
H 4.28460121 7.71993399 3.16131782
H 3.03212738 2.30329513 11.16048503
H 9.18569374 8.18451881 9.19137001
H 5.06242942 6.49898100 6.62617588
H 10.32852364 2.90047836 2.48749352
H 2.64392089 6.30094910 1.30922508
H 6.46218491 0.70014667 11.84279251
H 1.49709678 2.94935227 10.04884696
H 3.91769505 7.26026249 10.91099930
H 12.24528502 7.89648818 3.83934259
H 9.61287975 3.01641130 6.01513481
H 6.37027549 3.62475585 8.85868168
H 5.07206535 1.45365619 2.78207588
H 7.58006763 1.95377255 5.63689232
H 5.89580917 11.19121051 8.31723976
H 2.22700238 0.21369714 7.09473849
H 10.23909950 11.16108703 6.78547859
H 6.29885101 5.67548370 3.22510314
H 7.97942734 4.37115956 10.03945208
H 3.08343458 4.08252526 12.33092403
H 8.94956971 6.47826957 5.57486439
H 8.20931721 9.78515625 11.80907780
H 1.49227047 8.31955242 4.05461597
H 2.51588917 10.34240245 0.40572995
H 10.36033631 7.93577194 6.35277748
H 5.08627129 9.31809330 6.08622313
H 8.94829368 1.25558091 3.92139245
H 6.65197754 8.35108567 0.46126148
H 10.52585983 0.50761664 11.98250484
H 10.99735260 8.73306608 10.20011187
H 11.49652576 12.15067768 3.90721440
H 0.36791038 6.94673968 0.36447525
H 4.14964866 11.76386642 5.84585857
H 0.77110863 2.09118795 1.07468188
H 6.93624306 7.85769367 8.30102301
H 5.40539980 5.40152931 10.20409251
H 3.19392109 9.23663712 9.93536091
H 0.29531154 12.19195175 0.20679473
H 7.76710510 0.55612088 9.28292846
H 10.08525848 11.20662975 12.24628257
H 5.16969871 2.30740643 6.13142014
H 9.15546035 11.58271438 2.97776986
H 8.79395485 9.37940216 5.00437450
H 2.94987678 4.50923014 3.80633259
H 5.95082474 11.04107428 6.11420631
H 12.25016706 3.97535324 10.91253853
H 10.55027986 9.71683264 2.66289329
H 2.84350443 2.65873527 7.19636155
H 1.64456082 9.77873898 2.28553963
H 8.79883766 6.58061886 10.23326397
H 8.82962417 7.59811592 0.34264183
H 3.29193115 7.52804184 6.28033543
H 5.78928232 3.58754897 2.50336385
H 3.12864208 9.47703933 7.62097025
H 12.04549641 10.60604441 9.05268646
H 1.96764565 0.12432384 1.99969864
H 7.87021064 3.02951407 0.62865984
H 3.69620633 3.58282852 1.63650537
H 4.58072615 0.67447280 8.51726890
H 0.47802162 6.53167533 9.43347454
H 8.03091430 4.94356251 1.88169432
H 0.64631015 4.28650189 4.46505546
H 11.00961494 2.79978943 7.34369659
H 5.79482460 11.47021770 2.61257839
H 5.49938202 7.92097426 2.39010429
H 1.88568652 1.27438545 11.43296421
H 10.35732936 7.66416740 8.34763717
H 5.98837280 5.52519989 7.39589787
H 11.23649979 4.11424064 2.97538281
H 2.49361801 7.21685743 0.10869026
H 5.14507723 12.30960274 12.33989334
H 0.21641682 2.94314194 9.18057609
H 2.45086193 7.41394567 10.46664428
H 0.15932028 6.41035270 4.16218662
H 9.63129711 4.48628569 6.02411509
H 4.98906326 3.60634613 8.26644993
H 3.93209648 0.44169426 3.32393933
H 8.61036205 0.75579357 5.97963047
H 5.74866104 11.53555483 9.86626434
H 1.05584419 0.42694825 8.04914284
H 9.61017799 12.16367340 7.72066879
H 7.21371650 5.05318832 4.17160654
H 9.13297439 3.54815865 9.50161028
H 4.23701382 4.25132370 11.38995934
H 7.53133774 6.10508728 6.16121006
H 7.42242908 11.19431400 11.85444963
H 2.30400276 9.36672020 4.71951771
H 3.31456756 10.65672779 11.53277964
H 11.58329011 7.19222831 6.12973022
H 5.81642056 8.84728622 4.80296803
H 8.69129562 1.22999573 2.36996460
H 5.29825592 8.39870835 12.15863535
H 9.63341713 0.88699776 10.73647881
H 11.85326672 8.39425755 11.42355204
H 12.02997303 10.73237514 3.47331953
H 11.89424133 6.12519455 11.80054092
H 3.14907074 11.88725662 4.69118071
H 0.17708207 3.40923190 1.42599797
H 6.73594427 9.24136663 9.03739763
H 6.40983725 6.30750084 10.83083165
H 3.97406197 10.53528404 9.37244749
H 1.85536635 12.25779438 12.37534141
H 8.39343452 11.79882144 9.96206093
192
Energy/monomer =  -0.359733  +-  0.000912353  eV
O 10.82966232 11.34766387 12.25531196
O 5.98589706 1.65051937 5.66930390
O 8.78448295 10.72898424 2.91053200
O 9.06982136 9.44490051 5.86441231
O 2.79627418 4.22854615 4.67657852
O 5.52792263 11.40475023 6.67590332
O 11.34719515 4.44790840 11.46078670
O 10.97404564 9.02749157 2.89110374
O 3.73151875 2.80777359 6.93805314
O 1.17578316 9.49199772 1.38848782
O 8.30204391 5.51628542 11.28470612
O 8.40263748 8.50852203 0.87722778
O 3.16641903 6.41340781 6.39007426
O 5.33255911 3.02182269 2.03911471
O 3.14706040 9.40515518 6.44816351
O 0.90818733 10.99408365 9.04312253
O 1.90591526 12.14084148 2.75164604
O 8.02424240 2.56563568 0.44570261
O 3.05718589 4.65978050 1.87427092
O 4.81759072 0.91401672 8.89568424
O 1.86309147 6.10137176 9.44344043
O 8.52101707 5.15928984 1.52247715
O 12.18168731 4.50916100 4.50265121
O 10.87534618 2.58334088 8.46363258
O 6.09540510 10.74292088 3.01823807
O 4.62662697 7.18878937 3.47653007
O 2.67736387 1.65156555 10.65414119
O 9.72543144 7.38513756 9.44448471
O 5.93207740 6.73899031 7.02041531
O 10.91141796 3.62542343 2.37306023
O 2.24931907 6.98533440 0.56770515
O 6.14076996 0.20750522 12.25353050
O 1.18277764 3.55474282 9.41577697
O 3.72841835 7.90093040 10.69575500
O 12.33913829 7.44354248 4.59355545
O 10.21764851 3.91371369 6.20502806
O 5.56267357 4.29448699 8.48793602
O 4.48459244 0.61901092 3.12653160
O 8.89260674 1.64143849 5.08673096
O 5.84722137 10.70349014 9.35963535
O 1.43129718 1.09742844 7.44038534
O 9.74609375 11.98647880 6.70290756
O 6.51842880 5.00390434 3.48951530
O 8.08349657 3.26554203 9.53386665
O 4.25278807 3.69769573 11.81745338
O 8.48105622 6.04998207 5.81102276
O 8.29108238 10.90625763 11.76509130
O 2.45932961 8.64281368 3.97022271
O 2.96074199 10.94952011 11.71328622
O 11.02597046 7.44321823 6.99260330
O 6.41383600 9.17591572 5.25261736
O 9.46063041 1.21521569 2.28085900
O 5.62015533 8.82833481 0.93222094
O 9.81550789 1.51230323 11.10257721
O 11.84626389 9.02304340 10.52150631
O 11.95506954 11.41236305 3.70771813
O 11.80701256 7.00272131 0.22600936
O 2.82015705 11.80210113 5.46685839
O 0.73188591 3.04292917 0.82632452
O 7.40106774 8.49231911 8.35404301
O 5.67746878 5.69445419 10.91906405
O 3.35280895 9.84176922 9.10610080
O 0.93047798 0.35223198 0.22006416
O 8.40632629 0.06331158 9.34390640
H 11.20829773 10.68797969 11.73910045
H 5.50198745 1.38724232 4.96579552
H 7.82891845 10.70767355 2.80970574
H 8.12134266 9.19447422 5.91441774
H 3.16783714 5.05848313 5.00899315
H 6.00403261 12.11301556 6.36763191
H 12.23516354 4.15961265 11.59185374
H 11.34873820 8.78829026 2.03726768
H 3.36861897 3.23017311 6.18456841
H 1.44314289 8.58415914 1.26461602
H 8.33297157 5.61773586 12.27884674
H 8.40696144 9.00283336 1.71660232
H 2.88090897 6.36810303 7.23579359
H 5.18459320 3.24623990 1.09283543
H 3.11715698 10.38912391 6.17604399
H 1.77856469 10.49516106 8.83128095
H 1.10214997 11.93687153 3.17577267
H 8.67856025 2.39078355 12.21874157
H 2.28860259 4.11955833 1.64297271
H 4.20752907 0.92844581 9.65212059
H 1.82257271 5.11139297 9.48458671
H 9.37459278 4.90679789 1.98941004
H 11.49905497 4.30682278 5.21933555
H 10.52528381 1.68947017 8.44375610
H 5.81509829 10.14034748 2.30020809
H 3.75571060 7.57726050 3.53893089
H 3.12002087 2.30905532 11.13278067
H 8.83400917 7.66643715 9.15616798
H 4.98295974 6.75293064 6.82901526
H 10.47568417 2.73523330 2.58064556
H 2.62498855 6.33316278 1.14457702
H 6.66686487 1.00960159 12.23113346
H 1.64864957 2.71120263 9.56696773
H 4.52284146 7.37601995 10.67981148
H 11.78523159 7.88716697 3.93873644
H 9.51663208 3.36941957 5.73813677
H 6.33181190 3.73320007 8.70328331
H 4.87972450 1.45365047 2.82710743
H 7.95528221 1.57367897 5.32576466
H 5.58273506 10.85182405 8.40121078
H 1.63364077 0.53922218 6.69604731
H 9.54812240 11.31426239 6.07742119
H 5.89294624 5.68477058 3.80630422
H 8.34627390 4.15227318 9.81300307
H 3.61072445 4.21032429 12.34422493
H 9.05276108 6.76339721 5.90827704
H 8.16451168 10.02548695 12.03964234
H 1.71672249 8.10756397 4.20459700
H 2.64515495 10.17708301 12.23790856
H 10.45089341 8.21037483 6.76320075
H 6.06737947 8.26500130 5.07455921
H 9.17964744 1.15586663 3.22250176
H 6.55528450 8.60700226 0.73264289
H 10.43769264 0.87847334 11.46123219
H 11.07182693 8.51883531 10.24576998
H 11.78686905 11.40044975 4.67265224
H 0.29053306 6.87410736 0.28794479
H 3.76036262 11.90355968 5.48027658
H 0.67153550 2.12540960 0.68541741
H 6.73055744 8.07885933 7.83449936
H 5.53353739 5.22624016 10.08574629
H 3.37215233 9.03911400 9.61625052
H 0.09004305 12.32850647 0.40642547
H 7.74491119 0.70799542 9.05532646
H 9.85253906 11.23122882 12.30161285
H 5.43684196 2.26045990 6.12903786
H 9.11209774 11.60478109 2.64096451
H 9.14179683 9.80608272 4.92501068
H 3.05456352 4.31408310 3.74897576
H 5.92344046 10.65838337 6.27043152
H 11.21438647 4.02448463 10.64271355
H 10.32199908 9.68210531 2.69512367
H 2.97330523 2.40307331 7.35857392
H 1.69241810 9.93403268 2.08922959
H 8.95220756 6.07863903 10.83209515
H 9.12773132 7.92898750 0.78736973
H 2.81384468 7.22546673 6.04554463
H 5.92938423 3.65578675 2.45452332
H 3.25091362 9.54672050 7.40634775
H 0.34617096 10.41575504 9.58855105
H 1.77874756 12.36970139 1.83660317
H 8.25452041 3.45916581 0.76964808
H 3.78594637 4.07116889 1.85013473
H 4.31566525 0.84915733 8.12631130
H 0.94565583 6.34296798 9.34519386
H 7.82515525 4.99860287 2.17788792
H 0.53939980 4.16002941 4.92903328
H 10.80780506 2.77187300 7.55807304
H 5.54595900 11.50814247 2.80553055
H 4.95825577 7.72772026 2.77933311
H 1.92751801 1.35694694 11.16887403
H 10.24740600 7.22099113 8.61755180
H 6.04783058 5.89983702 7.49701357
H 11.50886822 3.91613578 3.08471966
H 2.93485260 7.20595741 12.39398384
H 5.16829729 0.30068207 12.39146709
H 0.32531473 3.25795746 9.03321266
H 3.05647946 7.27397585 10.39332390
H 12.27672144 6.46303749 4.48074770
H 9.74346638 4.72932100 6.40582896
H 5.03493690 3.69006347 7.99123096
H 3.52671623 0.68055629 3.01863003
H 9.31314373 0.90726376 5.55225134
H 5.68946075 11.54177314 9.86065387
H 1.01822591 0.50578767 8.11775446
H 9.32699585 11.59929085 7.43404770
H 7.18608856 5.21665382 4.15413284
H 8.93571782 2.77278137 9.37439776
H 4.73151493 4.42697048 11.29470825
H 7.71418381 6.32759285 6.19763232
H 7.59754658 11.51551723 12.05952487
H 2.82296753 9.04205799 4.78819752
H 2.93896484 10.69444274 10.80757046
H 11.51749421 7.47645759 6.12800979
H 6.10870600 9.71422386 4.48403454
H 8.75107383 1.56550026 1.67793084
H 5.18668175 8.80615998 0.10987035
H 9.23393631 1.01261759 10.51731873
H 11.98738098 8.65595842 11.34696520
H 11.66469479 10.55727291 3.30324125
H 11.44419288 6.19709921 12.35195541
H 2.56834793 11.50845432 4.59860849
H 12.34014702 3.29240561 1.34935081
H 7.03254032 9.26814461 8.82843733
H 6.62835550 5.69013977 11.10791946
H 4.14023686 10.30863476 9.34629107
H 1.52000833 12.16979408 12.17822647
H 7.89712906 11.77209091 9.69268989
192
Energy/monomer =  -0.362748  +-  0.0008296  eV
O 11.13977814 11.37499809 11.80426597
O 6.09135818 0.93028546 5.22460747
O 8.71150016 10.63934243 2.66014481
O 9.45707035 9.85083389 5.18294859
O 2.98339653 4.29750443 5.03465510
O 5.18230486 11.13047409 6.40246773
O 11.50450939 4.58089828 11.32092142
O 11.17690289 8.74125290 2.40912437
O 4.00167894 2.08890629 6.85403634
O 1.31465054 9.44092012 1.06931591
O 8.66806983 5.30814886 11.28940010
O 7.97515297 8.59809684 1.18234157
O 2.80955029 6.39283753 6.62553311
O 5.21891642 3.47774768 2.81540799
O 2.61681748 9.07436943 6.47015476
O 1.07677519 11.17821098 9.09190893
O 1.69591809 12.18183422 2.77546501
O 7.73701858 2.72302747 0.33762118
O 3.08091927 4.75108337 1.73714650
O 4.96250820 0.97278022 9.28096962
O 1.88948536 6.36541557 9.33689975
O 8.81494331 5.45305205 1.77841127
O 12.34866628 4.56539393 4.77244377
O 10.93200588 2.83573627 8.46929168
O 6.23818493 10.98308468 3.02511978
O 4.75490570 7.41309071 3.50912666
O 2.78596234 2.06563186 10.37670970
O 9.58022499 7.25144577 9.54379654
O 5.68144416 6.66936398 7.01127339
O 11.03890133 3.65394401 2.23052693
O 2.00247955 6.79127264 0.54575729
O 6.22219181 0.57151127 12.39572716
O 0.91784251 4.02399254 9.25884581
O 3.84563542 7.22996998 10.92341232
O 12.05474657 7.42120361 4.68873501
O 9.76460361 3.83532190 6.24659777
O 5.64344787 4.03786849 8.28159046
O 4.46730804 0.89533519 3.14292431
O 8.68487263 1.71414089 4.66764879
O 5.91219329 10.71100617 8.94952487
O 1.24331677 0.92152160 7.43748760
O 9.53772545 0.07781410 6.62018203
O 6.78061485 5.35537719 4.07995987
O 8.00607062 3.17571450 9.08149457
O 4.79718447 3.35533715 0.01096630
O 8.46859360 6.29305649 5.91983462
O 8.47502613 10.97150040 11.55180675
O 2.18371773 8.10216808 3.77461362
O 2.69875812 10.82333755 11.75043816
O 10.40756226 7.78734779 6.79323768
O 6.67761469 9.00372982 5.18023443
O 9.54079056 0.90685654 2.29657174
O 5.25975609 9.05321885 1.26432741
O 10.12994766 1.53833580 11.77121067
O 11.83826733 8.98667145 10.75755143
O 11.88889694 11.39808273 4.40406179
O 11.76055336 6.97120142 0.19729042
O 2.65796852 12.02595520 5.61037922
O 0.86749077 2.94582152 0.81484938
O 7.47529507 8.53713870 8.47386480
O 6.04959059 5.23693275 10.65233338
O 3.51267338 9.37397289 9.36558771
O 1.05934370 0.45009804 12.34043884
O 8.30565071 0.25733662 9.02318763
H 11.44136429 10.50422000 11.69455909
H 5.48036956 1.00929833 4.47921563
H 7.77560234 10.74559820 2.80765534
H 8.60042620 9.65004158 5.45226145
H 2.88360786 5.04645252 5.67075014
H 5.48710156 11.77029479 5.69658470
H 12.14221496 4.23899460 10.68336559
H 11.53573525 8.26364136 1.64118957
H 3.68558216 2.71032524 6.16741181
H 1.76099301 8.63449288 0.85564041
H 8.96261787 5.28749609 12.18169880
H 8.23414802 9.40481948 1.66166019
H 2.55594731 6.04997683 7.55108071
H 5.71020365 3.26589823 1.96478379
H 2.09916306 9.89255142 6.32317734
H 1.83490455 10.55790293 8.92663980
H 0.90521908 12.00994778 3.29872990
H 8.49318504 2.20883346 12.36558361
H 2.42032743 4.07691192 1.47359383
H 4.14215184 1.28239059 9.58751846
H 1.43708611 5.51995849 9.36802005
H 9.50521850 4.97246743 2.12505746
H 11.80788070 4.31515694 5.52259254
H 11.00795746 1.90962410 8.25317192
H 5.74069405 10.38450146 2.45922852
H 3.73151016 7.51312828 3.53022957
H 3.58683324 2.29446029 10.92092347
H 8.85811805 7.81690407 9.34828186
H 4.77066040 6.68414021 6.66647291
H 10.65341187 2.81198883 2.35567570
H 2.48649787 6.19211912 1.13488388
H 6.71966791 1.38430881 0.22976970
H 1.38339090 3.21766091 9.49101424
H 4.67139340 6.72092581 10.87135696
H 11.57656616 7.64528656 3.89075589
H 9.53734207 3.05079055 5.79362870
H 6.50464821 3.72778320 8.51618385
H 4.59022522 1.85770988 2.91068459
H 7.70466089 1.66376877 4.93454504
H 5.91967391 10.87264633 7.98469161
H 1.61075056 0.42575011 6.65332699
H 9.45410919 11.57541084 6.56653595
H 6.28082084 6.10990143 4.00192976
H 8.45024658 3.52727890 9.85451603
H 4.10832787 3.93495751 0.40448284
H 9.21216584 6.89447403 6.19807148
H 8.31708431 10.11338997 11.85828185
H 1.36713314 7.65193224 3.86894941
H 2.27608967 10.18678474 12.33872158
H 10.02838135 8.50993728 6.22295379
H 6.10288000 8.26304531 5.00605250
H 9.24141502 1.18210221 3.14544487
H 6.18603897 8.85272980 1.14521408
H 10.44146156 0.67368323 12.00620842
H 11.21812916 8.55384612 10.17998553
H 11.36491585 11.58904362 5.15313292
H 0.33017349 6.96900797 0.33673858
H 3.55670356 11.63978958 5.67117310
H 0.96924210 2.06348681 0.49218228
H 6.88447714 7.94611502 8.05835104
H 5.86974621 4.74879074 9.81223727
H 3.64270973 8.64229393 10.02381110
H 0.14656788 0.14503097 12.04689407
H 7.82625770 1.00689984 9.39200592
H 10.18519211 11.33224010 11.60213661
H 5.54191780 1.26085186 5.98692322
H 9.08104801 11.45377016 2.30838585
H 9.37465859 10.11516284 4.23571157
H 3.15434456 4.80958939 4.25520897
H 5.59647560 10.29704690 6.01440811
H 11.18401802 3.81492805 11.81369663
H 11.12256980 9.60559321 2.10022926
H 3.12176418 1.79245281 7.18021012
H 1.40876198 9.55490279 1.99758435
H 9.23253059 5.80763388 10.74142647
H 8.52580261 7.86704444 1.49809932
H 2.57609558 7.33820772 6.58366823
H 5.75689697 4.10066605 3.32775331
H 3.05741310 9.26810264 7.29597473
H 0.48204300 10.65762592 9.55134607
H 1.53793335 12.30632973 1.82701016
H 8.07386970 3.52171063 0.63343281
H 3.81465292 4.29871368 2.26532507
H 4.83278656 1.04846954 8.32963753
H 1.28101635 7.07629394 9.44151210
H 8.30079460 5.68929100 2.51034999
H 0.73967499 4.10081196 4.93358803
H 10.41258240 3.15110898 7.72894096
H 5.72088766 11.75911999 2.94940758
H 4.93091202 8.00418949 2.77706337
H 2.23739004 1.52266883 10.97125936
H 10.04252243 7.09696579 8.71510505
H 5.72507667 6.00106907 7.70919085
H 11.34193516 3.97167015 3.04596806
H 2.62217330 6.83027458 12.18869400
H 5.44416189 0.89185524 12.03238106
H 0.05926087 3.65268899 8.95032764
H 3.22670269 6.74105263 10.37887954
H 12.05255732 6.44974708 4.66165066
H 9.23166275 4.47959757 5.77803183
H 5.14142799 3.25018310 8.38644981
H 3.54203891 0.67247581 3.04342079
H 9.08586597 1.03897381 5.24635935
H 5.82419967 11.58332366 9.33764839
H 1.18564653 0.24873619 8.15884924
H 8.95983124 0.33827781 7.35604286
H 7.34700393 5.67222976 4.80173874
H 8.70334029 3.19862366 8.38414049
H 5.37107372 3.84840107 11.89643002
H 7.75943757 6.66467666 6.37118292
H 7.80320883 11.51545048 11.94612858
H 2.34793663 8.71830654 4.50423479
H 2.94420814 10.31048011 10.96796382
H 11.13900757 7.51229286 6.22550773
H 6.66746521 9.53770924 4.40518379
H 8.91583633 1.18549729 1.61964036
H 4.86940574 9.13346863 0.40557483
H 10.37186432 1.62480056 10.83270550
H 11.91620541 8.25632048 11.42862213
H 12.06784153 10.44403839 4.37417030
H 11.56786155 6.06286383 12.28248024
H 2.41178608 12.22711753 4.71910143
H 12.41576957 3.11604571 1.20704579
H 6.94811821 9.28066874 8.81220913
H 6.99887609 5.12868309 10.90197718
H 4.40053082 9.71817493 9.17329645
H 1.62590110 12.16997147 12.19118309
H 8.21851730 11.98110389 9.63949775
192
Energy/monomer =  -0.363937  +-  0.000883721  eV
O 11.19920731 11.41256141 11.44193649
O 5.84876060 0.90337467 5.28796387
O 9.00505542 11.06727565 2.36837388
O 9.11913944 10.23517227 5.10750532
O 2.50545692 3.96761894 5.37967062
O 5.00465393 10.88525450 5.96503257
O 11.71818018 4.42901802 11.38671470
O 11.33644855 8.26267195 2.40740203
O 3.86558390 2.14829921 6.83575249
O 1.81774330 9.50202394 1.45311165
O 8.45564842 5.33747339 10.98376560
O 7.75756836 8.09936904 0.96947002
O 2.86771298 6.68928719 6.85877562
O 5.48334837 3.20389223 3.07043386
O 1.79730892 9.25579452 6.61131954
O 1.10650957 10.88205207 9.04404378
O 1.43538666 12.20535088 2.96657658
O 8.16530227 2.94837976 0.75561327
O 3.04489589 4.55671310 2.38217688
O 5.11280108 1.05562210 9.72056008
O 1.48717785 6.84674835 9.29407310
O 8.96016120 5.65254879 1.47121322
O 12.16355154 4.23528958 4.61857033
O 11.25511456 2.41382504 7.79476738
O 5.87718821 11.04249191 2.82111931
O 4.98228645 7.37628842 3.68600654
O 2.40923405 2.39158630 10.75581181
O 9.68325233 7.43136024 9.17391586
O 5.50424194 6.53694820 7.37327433
O 11.06241703 3.76233863 2.19137383
O 2.12452507 6.84644222 0.52168655
O 6.37601757 0.16815376 12.35611629
O 0.80297697 4.09999085 8.99137187
O 3.80736542 6.92390633 10.82404136
O 11.83467323 6.86547088 4.70730877
O 9.93441486 3.90717936 5.92875624
O 5.72211456 3.99243545 7.97338390
O 4.04554367 0.76873111 3.00026989
O 8.42367554 1.90527439 4.87218142
O 5.55127525 10.76591873 8.69113349
O 1.37281811 0.78237432 7.48328638
O 9.87381744 0.28361511 6.46482467
O 7.41876793 5.64601135 3.56399941
O 8.59850526 3.18734169 9.15329981
O 4.78142023 3.32197094 0.40480995
O 8.19220734 6.06997299 6.48165751
O 8.38571739 11.27835274 11.23411346
O 2.01540470 8.35262203 4.07724762
O 3.44864177 10.76638507 12.09018174
O 10.36363984 8.25872230 6.66218757
O 6.73933220 9.18792725 4.60100508
O 9.68910408 1.29277611 2.50666237
O 5.01843452 9.17111969 1.17159593
O 10.59663963 2.17418194 11.88578129
O 11.95131302 8.85507083 10.51022887
O 11.94026756 11.32114983 4.99240351
O 11.86599350 6.96515179 12.37651825
O 2.42319202 11.80459213 5.50943708
O 1.21126938 2.80835152 1.11875916
O 7.17060805 8.30916834 8.80008197
O 5.82925129 4.84464645 10.61098993
O 3.29262924 9.39334965 9.67546439
O 1.33051729 0.26708698 11.97742271
O 8.66371917 0.37300492 8.93970489
H 11.29767990 10.53291606 11.15647125
H 5.26989364 0.84504795 4.52765084
H 8.07837677 10.93803239 2.41931916
H 8.28947401 9.73490238 5.16262484
H 2.60424995 4.65141106 5.97242117
H 5.45454264 11.72457373 5.94739723
H 0.01648687 4.45080948 10.78936863
H 11.27600706 7.75855303 1.64074707
H 3.34331489 2.70061683 6.27089692
H 1.78126431 8.64786411 1.01304436
H 8.59176445 5.47238111 11.95169544
H 8.19599724 8.59900283 1.64875316
H 2.47585488 6.42436505 7.75799322
H 5.70823145 3.13176060 2.09125686
H 2.02712155 10.14750099 6.40228749
H 1.78927267 10.33971191 9.43440509
H 0.82203293 12.26798820 3.73524571
H 8.83618354 2.76366901 0.09736029
H 2.51486278 3.82451248 2.03700662
H 4.28132820 1.42324638 9.72291684
H 1.06742001 5.97264862 9.23306751
H 9.78854370 5.24489641 1.83324540
H 11.33591438 4.11960125 5.10964012
H 11.68817043 1.62087321 7.48424339
H 5.49572182 10.31649399 2.26523304
H 4.03597831 7.34863663 4.07087517
H 2.92390347 2.76186180 11.43257290
H 8.78026390 7.84310150 9.04828071
H 4.55524444 6.75395012 7.29593945
H 10.97394276 2.81785583 2.27989674
H 2.54656410 6.36531401 1.19806289
H 6.25957966 0.81775379 0.60922432
H 1.41640782 3.44612504 9.28021121
H 4.42204857 6.23806334 10.70604515
H 11.36678815 7.05560493 3.85950112
H 9.33467007 3.34742832 5.49275637
H 6.54610634 3.55331611 8.10396767
H 4.43996238 1.68801403 2.95510006
H 7.56897449 1.52460003 4.94530487
H 5.17894554 10.89687228 7.72840881
H 1.42753220 0.31570038 6.64508009
H 9.28214073 12.00402260 6.30893516
H 6.57261467 5.99123764 3.39101171
H 8.56210709 3.76848221 9.97739792
H 4.12459707 3.98751927 0.62540054
H 8.67449952 6.89580917 6.77200127
H 7.98733568 10.39975548 11.29010570
H 1.22535324 7.81067371 3.99185610
H 2.96942520 10.31670093 0.36429819
H 10.33940506 9.15384387 6.25990676
H 6.02106285 8.52301884 4.66193629
H 9.36037636 1.62935830 3.36234665
H 5.84226608 8.77992630 0.86591107
H 10.75211906 1.56857288 0.17568588
H 11.07376003 8.62860155 10.19215417
H 11.35450077 11.56216240 5.71706963
H 0.28687667 6.74517966 0.21228599
H 3.35329437 11.59631347 5.53934717
H 1.16263962 1.91585255 0.81655997
H 6.46819639 7.76635981 8.46438456
H 5.80060101 4.67017364 9.65444803
H 3.60211563 8.48387527 9.70489359
H 0.52519566 12.28181362 11.70689773
H 8.52541351 1.29372502 9.20821762
H 10.25167084 11.56727886 11.47502899
H 5.41099166 1.55441475 5.86896706
H 9.24163341 11.99646026 2.43464089
H 9.39474821 10.23963928 4.14277267
H 2.62811851 4.40782166 4.56851435
H 5.58520556 10.29527974 5.45775413
H 11.46513278 3.49657631 11.49284631
H 10.96645713 9.09589052 2.08013153
H 3.11476636 1.60326290 7.07563973
H 1.93195915 9.19835997 2.33590508
H 8.98368167 5.93105078 10.45496750
H 8.15306663 7.20060348 0.96254158
H 2.61078549 7.57965184 6.74122095
H 6.19922876 3.70455289 3.43207359
H 1.35532379 9.28005790 7.45185757
H 0.38583106 10.66704810 9.62755537
H 1.20537186 11.41636086 2.46733284
H 8.54513549 3.64049077 1.26671493
H 3.85224390 4.18702507 2.72096157
H 5.44497109 1.47170448 8.92975450
H 0.83412171 7.47505760 9.64996433
H 8.44676208 5.82134199 2.27570868
H 0.38713133 3.79974365 5.13920784
H 10.59261894 2.61915660 7.09604645
H 5.27759123 11.69659328 2.52066040
H 4.88780212 7.72389269 2.79941749
H 1.95659280 1.63360214 11.18410397
H 10.20997905 7.65299415 8.38520622
H 5.50125122 5.54898405 7.40204859
H 11.71028328 4.05705451 2.90334606
H 2.80933380 7.00087595 12.28409958
H 5.52738381 0.26188373 11.85151958
H 0.34970832 3.67498017 8.25545883
H 2.97702408 6.65663147 10.43078613
H 12.01762051 5.95808601 4.62642527
H 9.38362217 4.73357487 6.02853346
H 5.12528801 3.32621765 7.61439466
H 3.14675617 0.67898464 2.69467449
H 8.90683746 1.48683167 5.59894180
H 5.57773208 11.57075411 9.16763877
H 1.52387893 0.11209793 8.08769942
H 9.70255851 0.37356567 7.44494629
H 7.39353752 5.94561004 4.52084923
H 9.55811739 3.30255986 8.93291235
H 5.32226467 3.60646057 12.08648968
H 7.31091309 6.24378395 6.75372172
H 7.63714457 11.85639668 11.53311259
H 2.11455632 8.80293941 4.94910336
H 3.42791652 10.06718444 11.40123713
H 10.91602707 7.73546981 6.11663055
H 6.44595814 9.84947300 3.88907624
H 9.07963752 1.71567727 1.91029931
H 4.63433647 9.75938797 0.47405523
H 10.84403610 1.67418385 11.13622475
H 11.85843849 8.34783602 11.33837116
H 11.96295071 10.42174435 4.91952276
H 11.65182495 6.19078636 11.87537002
H 2.23643970 12.09477424 4.62033224
H 0.51528740 3.39553690 0.78568119
H 6.95497751 9.23981595 8.69599819
H 6.77280951 5.09832573 10.75151074
H 4.06720829 9.82697582 9.31209326
H 2.08333015 12.06225109 11.94054794
H 8.42400741 12.26136112 9.72451973
192
Energy/monomer =  -0.377169  +-  0.000926231  eV
O 11.48828888 11.33757209 11.29214954
O 5.32507896 1.30731869 5.55895234
O 8.93946170 11.30758596 2.16939736
O 8.77791906 10.24069023 4.83324528
O 2.30821037 4.39391136 5.68041039
O 5.29201508 10.91777110 6.08291816
O 11.97072020 4.50450515 11.15768481
O 11.13891006 8.03531313 2.46702575
O 3.61304975 2.56378078 7.23471070
O 2.16692734 9.34617448 2.02408982
O 8.30390548 5.64812279 10.28805256
O 8.06248855 8.31498336 0.57814121
O 2.66468430 6.77766991 6.93608427
O 5.55771637 3.21284032 2.82039142
O 1.00144673 9.72939300 6.51075030
O 1.08384228 10.52688980 9.11779809
O 1.18277931 11.91100693 2.84094048
O 8.14746665 2.80285525 0.68538791
O 2.87342548 4.55965805 2.99322557
O 4.80832291 0.81287765 10.03828287
O 1.15718937 6.95084762 9.19960784
O 8.96218490 5.64368058 1.05282724
O 12.16786677 4.19221497 4.18567466
O 11.56961823 2.52349615 7.92799949
O 6.13867951 11.11529446 2.35531712
O 4.60515403 7.13373232 3.37895775
O 2.80851555 2.60835266 10.63282419
O 9.45507240 7.89389992 9.06453132
O 5.62625885 6.28304338 7.79466963
O 11.18446541 3.82505798 1.72473049
O 2.67861747 6.83097029 1.15027427
O 6.42015553 0.23078632 12.38049603
O 1.26376426 4.11349106 9.00588560
O 3.51840687 6.74458647 10.71847915
O 12.16338530 6.90956115 4.61825085
O 10.08138943 3.69467258 5.92428351
O 6.17814445 3.50509834 8.22387314
O 3.94418144 0.71965694 3.03739548
O 8.09031391 1.82972241 5.11632538
O 5.18968009 10.95259178 8.79731369
O 1.43899286 0.82018471 7.72644472
O 9.85380745 12.38494301 6.17644691
O 7.37373161 5.66810417 3.49389100
O 9.18089032 3.30548096 9.07318092
O 4.42078352 3.40052605 0.18074131
O 8.16786576 6.29118156 6.07958985
O 8.41115952 11.05837154 11.00329256
O 2.07126522 8.01310825 4.61653900
O 3.62378502 11.00982666 0.26283473
O 10.02609635 8.12202453 6.38240051
O 6.37524652 9.12675953 4.32955361
O 9.34757614 1.61420060 2.77044297
O 5.25708961 8.74293900 0.93422908
O 10.50317001 1.46362495 11.96182251
O 11.67029190 8.62497235 10.04471016
O 11.96002579 11.30492115 4.84086657
O 12.40109443 7.24677372 0.00573349
O 2.55491352 11.65172481 5.40219450
O 1.95203972 2.53826785 1.47331011
O 6.85293484 8.68171048 9.51604581
O 5.52092028 4.73888778 10.53407085
O 3.36269093 9.62004757 10.32787848
O 1.55730891 0.30871582 12.07190513
O 8.79838562 0.33664608 8.85521888
H 11.71026993 10.62670803 10.73953342
H 4.94730567 1.31381417 4.69484330
H 8.01121139 11.42450571 2.28091050
H 7.91964102 9.80073833 4.68306398
H 2.48594856 5.17909765 6.30775690
H 5.68785858 11.71120674 5.86844635
H 12.26116647 4.16800880 10.30859733
H 11.51714099 8.01471424 1.60015487
H 3.25149250 3.19097614 6.56838418
H 2.48483849 8.47406984 1.68464375
H 8.70451354 5.52383184 11.11198521
H 8.65088653 8.91359615 1.04453468
H 2.03763771 6.80539608 7.63361645
H 5.61022663 3.28673697 1.84657323
H 1.34964085 10.55550956 6.12623787
H 1.95988405 10.29449916 9.47885776
H 0.52456475 11.88237476 3.56763172
H 8.85989093 2.63388824 0.08619960
H 2.35346937 3.84755134 2.52848744
H 4.12435532 1.47603607 10.16677904
H 1.07581330 6.02101516 9.25658416
H 9.87599086 5.39394140 1.25187075
H 11.55821586 3.84291363 4.85098076
H 12.06954765 1.76309824 7.63815117
H 5.77838469 10.59080696 1.64504814
H 3.68726730 7.36192227 3.75374412
H 3.38674164 2.64752006 11.42943871
H 8.55579376 8.16716957 9.03141594
H 4.73081970 6.38082838 7.52830315
H 10.65275192 3.04412269 1.76648140
H 2.74985694 6.08127117 1.70960044
H 6.75733900 1.12815952 12.38216972
H 1.89731836 3.70768357 9.59888697
H 4.09704209 6.20994282 10.24628257
H 11.71853090 7.10053062 3.82871723
H 9.36983776 3.30938816 5.36356592
H 7.01633453 3.22247886 7.96245861
H 4.40523529 1.54584312 2.76566029
H 7.17145729 1.64652252 5.29273081
H 5.27540016 11.07518614 7.88527107
H 1.69232500 0.56077415 6.83360815
H 9.48805427 11.47959900 6.01457786
H 6.61173248 6.21460342 3.54675150
H 9.10613919 4.17438984 9.46085358
H 3.61548257 3.71344376 0.52209282
H 8.90881730 6.89541435 6.25843382
H 7.96479750 10.33494473 10.52060128
H 1.18610192 7.61515427 4.41863680
H 3.27741623 10.44861984 1.00320208
H 9.69099045 8.78683471 5.76528358
H 5.80711222 8.36187935 4.13278198
H 8.88983536 1.64968300 3.62676812
H 6.18087387 8.54586030 0.70300156
H 10.62644005 0.99611974 0.33630371
H 10.76499844 8.54687310 9.71277857
H 11.14635754 11.68401241 5.19215488
H 0.77884292 7.06245423 0.54852104
H 3.49280643 11.52475166 5.61547279
H 2.06626320 1.73503780 0.96458429
H 6.56193924 7.99794340 8.96681142
H 5.62974548 4.07855224 9.85491514
H 3.43241024 8.66337490 10.37666703
H 0.74653101 12.24678707 12.00709152
H 8.84177780 1.23731232 9.17911720
H 10.55909348 11.13943290 11.49494552
H 4.57412910 1.60116864 6.11138154
H 9.31641578 12.14522928 2.17743874
H 9.07343626 10.60686111 3.97854757
H 2.70910072 4.63141394 4.81891346
H 5.42014742 10.33944989 5.34566116
H 11.76639211 3.76584625 11.68305242
H 11.59964860 8.76568961 2.82542800
H 2.79572082 2.09473514 7.44552231
H 2.38376236 9.22445584 2.96103478
H 8.40048217 6.55091238 10.00234795
H 8.43350410 7.43042564 0.79023838
H 2.47655106 7.28132916 6.18335772
H 6.18613625 3.89706445 3.11729336
H 1.02154637 9.86256790 7.46007633
H 0.58750409 9.85377980 9.49686075
H 1.10336685 11.08251572 2.39327717
H 8.23449897 3.65178108 0.97725600
H 3.80345178 4.53787612 2.82784033
H 5.46563435 1.38982009 9.72209430
H 0.34349823 7.36225700 9.53739929
H 8.47612380 5.70185948 1.85468674
H 0.65918976 4.08110333 4.49203872
H 11.34024429 2.88036656 7.05889129
H 5.56066466 11.84484863 2.30120945
H 4.62616348 7.50007487 2.50935936
H 2.13885379 1.96046829 10.91365075
H 9.76127624 7.92266845 8.17248153
H 5.83449745 5.35790300 7.88967324
H 11.56301594 3.92007446 2.63192368
H 3.02267265 6.61184931 0.27859687
H 5.73285723 0.32992172 11.66511440
H 0.71410757 3.40457726 8.63629365
H 2.67925072 6.72808838 10.16574287
H 12.09743491 5.95553779 4.59494925
H 9.67168999 4.52524281 6.25271082
H 5.55674934 2.99488639 7.68098640
H 3.19277286 0.49281597 2.47557736
H 8.65163422 1.26363278 5.70518303
H 4.84045028 11.73209441 9.18065452
H 1.46878564 0.04247076 8.28536701
H 9.93620300 0.12503814 7.08488655
H 7.52786827 5.75350570 4.47429800
H 10.03677559 3.31421185 8.63632322
H 4.71555901 3.94405937 11.81823540
H 7.52462769 6.38516998 6.75356341
H 7.62314224 11.42930031 11.36881268
H 1.85735894 8.81542206 5.10377836
H 3.43854332 10.46838474 11.92642617
H 10.90936280 7.88761329 6.11828994
H 6.35796785 9.66009235 3.53623867
H 8.63949585 2.01074601 2.17570496
H 4.92278862 9.43283082 0.36109608
H 10.92309952 0.84711409 11.37408829
H 11.51999283 8.27674437 10.91109908
H 12.21459389 10.69743538 5.47423744
H 12.30164718 6.35630989 12.02162361
H 2.47218704 12.10348510 4.54768133
H 1.00175858 2.66929889 1.54717731
H 6.55850172 9.52443242 9.20256329
H 6.27636051 5.30010986 10.43878484
H 4.16457463 9.92834187 9.78870416
H 2.30081081 12.09476566 12.24866104
H 8.77198601 12.25247669 9.66815948
192
Energy/monomer =  -0.366491  +-  0.000913123  eV
O 11.38725281 11.35771179 11.65711307
O 5.32783126 1.53987694 5.59031296
O 8.95517635 11.28200126 2.07724190
O 8.64113546 9.90622901 4.37390232
O 2.19252968 4.40692044 5.72430611
O 5.37821579 11.18076885 6.29177665
O 11.77101523 4.83529854 11.48394466
O 11.05465400 8.21617985 1.98234939
O 3.53984261 2.51762676 7.31017685
O 2.30377102 9.25835920 2.54698372
O 8.29458999 5.81580448 10.29014111
O 8.71502876 8.58770942 0.13632488
O 3.57087612 6.66246271 7.26361656
O 5.47483397 3.28557873 2.48990011
O 1.17112923 9.95149040 6.21571589
O 1.32264888 10.24489045 9.11695838
O 1.72284317 11.99490261 2.99863529
O 7.98665428 3.00277829 12.42323816
O 2.88887477 4.45862770 2.98668623
O 5.38704014 0.97652244 9.77941513
O 1.56782341 7.00959205 9.14517784
O 8.51011466 5.50985575 0.60303253
O 12.13316971 4.12790871 4.09716797
O 11.92846966 2.71153688 8.05312919
O 5.98722792 10.84114933 2.28244114
O 4.72410393 6.96694374 3.43003654
O 2.90193439 2.35690689 10.39124728
O 9.23007774 8.11112022 8.78056717
O 6.39311981 6.21469736 7.77636051
O 11.62369442 3.48933029 1.46582127
O 2.64810180 6.70058823 1.39267730
O 6.76814318 0.31994629 11.96102333
O 1.23395395 4.27734757 9.17806196
O 3.28972245 6.79785585 11.17734909
O 11.91404641 7.18317604 4.36289930
O 9.97198296 3.59914756 5.89778996
O 6.27244758 3.25395774 8.68524837
O 4.22553444 1.01970768 3.14697743
O 7.85525560 1.99523926 5.26335239
O 4.61916160 10.81189883 8.92020988
O 1.43128860 0.45528173 7.87552262
O 9.18124771 12.09839630 6.03535652
O 6.92382240 5.55684471 3.07613611
O 8.91575241 3.00205994 9.07609511
O 4.36256027 3.46624947 12.39557171
O 7.90914536 5.81668663 5.55560255
O 8.81418896 10.94791603 11.06218672
O 2.23160076 7.88518906 4.87547207
O 3.42517280 11.11919879 0.67870259
O 9.85089493 8.05564880 6.03518867
O 5.83994675 9.25564957 4.58491183
O 8.91954422 1.82974053 2.66320801
O 5.92237282 8.72183991 0.44642156
O 10.32843017 1.45234466 0.00008678
O 11.72133446 8.53140664 10.45765889
O 11.49096680 11.40375996 4.10565615
O 0.27655220 7.19635487 0.14305496
O 2.84679031 11.98595905 5.59685946
O 1.55612565 2.63095355 1.66917324
O 6.36681223 8.59980464 10.18117881
O 5.45337343 5.26759338 10.70505476
O 3.40064049 9.51962662 10.90168202
O 1.32187748 0.34172821 12.34671211
O 8.76518249 0.28447247 8.92291641
H 11.69541931 10.46726799 11.47863578
H 4.99375724 1.49045277 4.68710709
H 8.03045845 11.29727972 1.89659882
H 7.85771084 9.46740818 4.07573843
H 2.41649818 5.30838585 6.11360979
H 5.57223511 12.11641902 5.96892357
H 12.14828000 4.45196342 10.68067837
H 11.85424519 7.92937804 1.43301963
H 3.08383942 3.15245914 6.77443314
H 2.63294602 8.43550039 2.13679505
H 8.63669013 5.72071934 11.13952160
H 9.04598236 9.43042373 0.43584442
H 2.84288407 6.72226620 7.86633778
H 5.70201254 3.34286547 1.58254111
H 1.77597332 10.69928360 6.26286412
H 1.79618204 9.82057500 9.90832472
H 0.76912976 12.02519989 2.97903061
H 8.74419212 2.52887464 12.05995515
H 2.25471258 3.75896453 2.69813037
H 4.44947911 1.24458312 9.83287502
H 1.49779034 5.99474906 9.08653163
H 9.38588619 5.47593212 1.02872837
H 11.38536930 3.81679344 4.56785583
H 0.15836906 2.05986500 7.84148025
H 5.98921538 10.08304596 1.68730355
H 3.98369026 6.48948527 3.86303138
H 3.53730059 2.68840408 11.06693828
H 8.37980270 8.57262802 8.84304428
H 5.48979759 6.36529160 7.43177367
H 11.13078594 2.68362045 1.56380749
H 2.76700592 5.86793947 1.88168907
H 6.74448014 1.24082374 12.20592213
H 1.83701015 3.58266068 9.51457382
H 3.96409607 6.23777628 10.77188873
H 11.49376446 7.41993141 3.50561738
H 9.41139984 2.89273000 5.64402581
H 7.13040924 2.85257720 8.72464371
H 4.55133247 1.81574249 2.68454361
H 6.87103796 1.86593628 5.41133308
H 4.95489311 11.01999450 8.02235412
H 1.93152201 0.10583279 7.09963131
H 9.08587074 11.28926086 5.47603607
H 6.14176941 6.08036804 3.16174650
H 9.08286071 3.79132557 9.55582381
H 3.47974801 3.81453991 12.35810375
H 8.50321579 6.50691604 5.66875935
H 8.55225182 10.04172134 11.27181721
H 1.38352299 7.51251888 4.57684851
H 3.16987228 10.32677364 1.21591055
H 9.42631531 8.71294403 5.40971183
H 5.28355074 8.59024620 4.21329117
H 8.32805633 2.21820069 3.33344460
H 6.86717796 8.63794709 0.52672338
H 10.32937240 0.63073808 0.48778724
H 10.78116989 8.42207814 10.13816357
H 10.81090927 11.81822109 4.59976530
H 1.21142959 6.99511385 0.43951988
H 3.72651100 11.63465023 5.81818867
H 1.71623230 1.73260546 1.39249361
H 6.49368143 7.71170378 9.84340835
H 5.50405169 4.65611076 9.97251463
H 3.38568497 8.58336163 10.89016021
H 0.57462817 12.24845982 12.10604286
H 8.52171325 1.13239861 9.31159401
H 10.43748093 11.26765060 11.49103260
H 4.58264350 1.84132099 6.13919831
H 9.07823181 12.13534206 2.45434571
H 8.92742944 10.44450759 3.65708160
H 2.44037819 4.44691849 4.82725382
H 5.56051970 10.49358773 5.63731956
H 11.55930507 4.20327949 12.19421990
H 11.20491350 9.13077641 1.97389984
H 2.84005857 1.96484852 7.67465210
H 2.32953549 8.89978218 3.46034718
H 8.69576072 6.62761688 9.86323929
H 9.16641807 8.08658027 0.84578323
H 3.55989552 7.20592594 6.46623802
H 5.95495987 4.06137657 2.78490806
H 1.13305760 9.65835762 7.11418486
H 0.45903853 9.87451697 9.16989804
H 1.97713757 11.09378815 2.86103821
H 8.20557212 3.85637951 0.26146433
H 3.71633840 3.98480415 3.09068465
H 5.70633936 1.75692176 9.30445099
H 0.65904999 7.31851196 9.30074501
H 7.79819870 5.75098562 1.20502234
H 0.47036928 4.12879467 4.65156936
H 11.67476273 2.90733290 7.16158104
H 5.46762514 11.45391655 1.77768994
H 4.46842003 7.25793219 2.58071327
H 2.33708906 1.84252166 10.90064264
H 9.54892539 8.22936439 7.87297058
H 6.56194114 5.32122183 8.02726650
H 11.70121574 3.84823799 2.33379650
H 3.15813827 6.60376501 0.56048774
H 6.06247902 0.39362430 11.27435589
H 0.41078663 3.87496567 8.81540919
H 2.58600426 6.77858591 10.53520012
H 11.98043302 6.21516036 4.26085520
H 9.29604149 4.30385351 5.74891758
H 5.84226227 2.88731384 7.94641924
H 3.39357757 0.72281551 2.71245957
H 8.23968124 1.23214150 5.70866442
H 4.97471046 11.54459888 9.42752742
H 1.46797979 12.17408312 8.50901079
H 8.95809936 11.80946159 6.93337631
H 7.16664886 5.67109489 4.01673937
H 9.72252655 2.81665421 8.65782833
H 4.87034845 4.12778759 11.94444656
H 7.39704896 5.81204605 6.34528828
H 8.12800026 11.33168030 11.55337078
H 1.76901627 8.68875980 5.22540426
H 3.49712658 10.71802234 12.22395517
H 10.68117142 7.80542945 5.64292907
H 5.70594311 9.93794441 3.93016625
H 8.59783745 2.19339371 1.78564072
H 5.71071815 8.68294144 11.93234220
H 11.05040550 1.37268615 11.82335091
H 11.79749489 8.10079670 11.31004489
H 11.98163986 11.01330566 4.82079840
H 12.42367935 6.33816529 12.33043289
H 2.69527817 12.15287876 4.64954042
H 0.69342614 2.89205790 1.32617545
H 5.69648552 9.10289979 9.64304829
H 6.38094187 5.53690529 10.83235443
H 3.93092060 9.80468178 10.17475701
H 2.00104785 12.16211891 0.21744728
H 8.81514168 12.15573787 9.72175026
192
Energy/monomer =  -0.365169  +-  0.000885534  eV
O 11.47560883 10.70409870 12.11682033
O 5.49808311 1.65994168 5.66816903
O 8.64338302 11.45416540 1.80737877
O 8.41558457 9.24240493 4.12080812
O 2.07417869 4.44503021 5.71006775
O 5.26571751 11.35967052 6.49071693
O 11.50379873 5.09450721 11.58928001
O 11.23935771 8.64757467 2.21210479
O 3.36102724 2.57503605 7.40224076
O 2.46729660 9.47100020 3.01974583
O 8.60221862 5.69050741 10.21565342
O 9.03902244 9.10042095 0.34639549
O 3.81215954 6.41745425 6.99192286
O 5.63189554 3.24070883 2.17723465
O 1.05887890 10.13817405 5.93157196
O 1.26891565 10.21742535 8.68599653
O 1.69141197 12.10506344 3.30379105
O 7.77792930 2.80124664 12.28687199
O 3.20123267 4.33057212 2.99684191
O 5.23496390 1.01436996 9.68829131
O 2.04757023 6.92407417 9.04382801
O 8.86933994 5.62876988 0.48553157
O 11.86887712 4.37505818 4.30475425
O 11.59573269 2.66957188 8.18556213
O 5.74670840 10.63128281 1.80630875
O 4.75930404 7.19974900 3.50072288
O 2.87535810 1.96361732 10.39283347
O 9.67912006 7.82992935 8.94826126
O 7.12694168 6.32341528 7.52464962
O 11.19223785 3.73628807 1.38089180
O 2.50755310 6.79796982 1.70182991
O 6.73430825 0.41242885 11.89463902
O 0.95411491 4.03877831 9.79929996
O 3.41325569 6.58052969 11.53145599
O 11.97394887 7.17086792 4.24687147
O 10.02976322 3.71792960 6.23210192
O 6.12736511 3.45191574 8.64369011
O 4.58390808 0.66450977 3.28008938
O 8.20949745 2.04085064 5.03657484
O 4.43434524 10.62784314 9.17675876
O 1.12984741 0.61616665 8.30576992
O 8.91703415 11.82855034 5.70534324
O 7.05688858 5.52929497 2.74972749
O 9.13883496 3.08821774 9.30823374
O 4.20770073 3.59980870 12.27660465
O 8.20929719 5.61474800 5.10732985
O 8.93243790 11.20756626 10.85506583
O 1.91443825 7.72073555 5.28581762
O 3.25630855 11.23396682 0.95628238
O 10.07125092 7.79350852 5.88406181
O 5.79366493 9.86057758 4.40793133
O 8.49610710 1.59958458 2.31927872
O 6.44156265 8.34474564 0.50013810
O 10.19203186 1.34321094 0.13712978
O 12.08967876 8.82570887 10.18458104
O 11.52922249 11.27005672 4.26963091
O 12.41918564 7.38356114 0.18550682
O 2.57249737 12.31916809 6.11434984
O 1.56719208 2.84362650 1.39250386
O 5.95176220 8.32582665 9.75169850
O 5.67444038 5.41933822 10.62485898
O 2.95291901 9.53531170 11.24458111
O 1.25981748 0.07249260 12.24417495
O 8.70225525 0.06710530 8.27102661
H 11.79245377 10.15685272 11.39916610
H 5.27050590 1.33184910 4.79906655
H 7.69842529 11.27047539 1.64803124
H 7.45929766 9.32779121 4.29017115
H 2.45317650 5.22232008 6.19980002
H 5.71159268 12.25205530 6.45440292
H 12.12255350 4.66645622 10.95940054
H 11.72773236 8.52345491 1.43258094
H 2.71395469 3.19469070 7.10950089
H 2.59646988 8.68055296 2.48000050
H 8.97450447 5.65966463 11.08702087
H 8.89027786 10.03678226 0.58689975
H 3.41844178 6.43031597 7.83989907
H 5.32649899 3.27868128 1.25169754
H 1.58950615 10.96499061 5.91282892
H 2.17171955 10.07768274 9.10833860
H 0.80433655 12.13840771 3.60320187
H 8.56175804 2.37379026 11.89296174
H 2.62363172 3.64266204 2.67241859
H 4.32640553 1.25762748 9.78420353
H 1.55116749 6.08473014 9.06681537
H 9.75057125 5.89890433 0.47045982
H 11.15909350 4.02385807 4.85039901
H 11.95836353 1.82037270 8.05579567
H 6.00455761 9.87844563 1.28383065
H 4.54899978 6.46722079 4.00472831
H 3.39254117 2.20501708 11.14523626
H 9.00337028 8.48140144 8.82691955
H 6.29754257 5.84215689 7.52473402
H 10.64994240 3.04263305 0.99546623
H 2.75084686 5.86777496 1.84690475
H 6.92986202 1.27306270 12.28223705
H 1.65775704 3.41513062 10.00831008
H 4.35246086 6.30082512 11.23227691
H 11.62898487 7.67760849 3.49671245
H 9.45396042 2.95410323 6.00388861
H 6.99537658 2.99481010 8.71273327
H 5.19049263 1.11573791 2.67754364
H 7.22081900 2.02462101 5.16725731
H 4.70159149 10.64769614 8.23007392
H 1.44363451 0.31508783 7.46375513
H 8.78487396 10.86466217 5.41829490
H 6.43718528 6.25440025 2.87371635
H 9.05393458 3.96408463 9.69052434
H 3.23073769 3.69806099 0.07135582
H 8.84756089 6.33753586 5.09906483
H 8.90567017 10.36242771 11.24260736
H 1.14036846 7.59303570 4.83375502
H 2.96685123 10.67514419 1.66374958
H 9.46686554 8.23888206 5.27250480
H 5.33398390 9.04930973 4.27171040
H 8.39287376 2.07247353 3.13323594
H 7.34836960 8.54463578 0.61162877
H 9.62075233 1.00865412 0.83484554
H 11.23241806 8.54539824 9.79623795
H 10.75931931 11.37688923 4.77105427
H 0.72608375 7.00536490 0.72990036
H 3.42761802 12.24007606 6.46795273
H 1.51150704 1.88979840 1.59053648
H 6.00159884 7.64774561 9.02298904
H 5.63941002 4.83735466 9.84357834
H 3.31456280 8.67652130 11.38105834
H 0.56147814 11.95814323 0.05800437
H 8.82602691 0.96639538 8.56120300
H 10.57718658 10.93368244 11.80755996
H 4.71658897 2.08990670 6.01255608
H 8.53902053 12.36132987 2.08738518
H 8.64160252 9.93206596 3.51921010
H 2.60512733 4.35933590 4.93526793
H 5.43289805 10.89970303 5.67713546
H 11.51862771 4.62969780 0.04576803
H 11.28974104 9.58955312 2.44351768
H 3.05882502 2.16903209 8.19553376
H 2.27511788 9.06956792 3.85393811
H 8.96297550 6.52440071 9.77659893
H 9.83390045 8.96573829 0.88953686
H 3.55857182 7.20714283 6.48863888
H 6.18418932 4.03071642 2.18397832
H 1.11539936 9.96167755 6.85425616
H 0.67756408 9.81216121 9.30296111
H 1.91118908 11.18125439 3.23791504
H 7.77110099 3.71259236 12.08839491
H 4.14233160 4.02396011 2.74882340
H 5.64629174 1.82746505 9.35026050
H 1.38165570 7.58893203 9.31805706
H 8.30507659 5.97730780 1.23174429
H 0.17426410 4.56439638 4.90291023
H 11.00524998 2.79913163 7.44049644
H 4.90213490 10.89590073 1.45717716
H 4.02880287 7.36295796 2.89218712
H 2.27290583 1.29454231 10.63360799
H 9.99098777 7.79719925 8.03777885
H 7.64297676 5.96841097 8.26402760
H 11.13192558 3.83345603 2.31462765
H 2.91468238 6.98099089 0.87451362
H 6.05738879 0.71011352 11.28391075
H 0.38385084 3.65665627 9.17150164
H 2.92175198 6.64640236 10.71430969
H 11.84064222 6.25812149 4.03810120
H 9.39950275 4.33663893 6.03383351
H 5.64887237 3.03370094 7.95118284
H 3.85441589 0.35902881 2.71617699
H 8.49654198 1.10369015 5.15926075
H 4.91959190 11.40678776 9.51135349
H 0.85374177 12.23798830 8.71317125
H 8.86185646 11.90321731 6.70915794
H 7.53849983 5.56065178 3.58428025
H 10.04829479 2.99027252 9.22435189
H 4.47560978 4.28682709 11.68564510
H 7.85733033 5.67886924 6.00995398
H 8.37640476 11.71853161 11.39090598
H 1.65305519 8.56098270 5.62146378
H 2.89875126 10.70272445 0.21527940
H 10.83227540 7.65430831 5.36847496
H 5.74406242 10.23249531 3.46334172
H 8.29933929 2.27579308 1.61173249
H 6.24076462 8.19261551 12.01171804
H 10.89899254 0.71123064 12.36318588
H 12.11386299 8.39560557 11.02675033
H 12.10278130 10.71601963 4.81968832
H 11.99193763 6.58923912 12.28248977
H 2.63512993 0.30458355 5.27646303
H 0.65747071 3.13674617 1.37504745
H 5.53956795 9.09537626 9.32742167
H 6.57285118 5.79528427 10.68036187
H 3.45219898 9.96637726 10.54144824
H 2.02112699 12.27174187 0.44532394
H 8.78405189 12.02743339 9.12034225
192
Energy/monomer =  -0.354098  +-  0.000934846  eV
O 11.50178146 10.70364189 12.12746906
O 5.61386489 1.58513928 6.03043175
O 8.10363769 11.25854182 2.43689538
O 8.47401738 9.16351699 4.16580009
O 2.20258903 4.26999188 5.44386387
O 4.92158222 11.37637377 6.44589996
O 11.65616614 5.53843117 11.46195030
O 11.29789841 9.12745452 2.50844573
O 3.65620565 3.22757911 7.31312562
O 2.20766831 9.66170860 3.15178776
O 8.69660949 5.58255291 9.76461506
O 9.06543731 9.24082088 0.23928165
O 3.87746239 6.06231118 6.80687380
O 5.74461555 2.98961377 2.04838896
O 0.96228123 10.28944587 6.10171652
O 1.43362761 10.43111956 8.76991534
O 1.39726162 12.30953979 3.58077812
O 7.78400230 3.13862324 11.85128135
O 3.32536721 4.49490928 3.09211421
O 4.61112309 0.97657585 9.80161596
O 2.39350319 6.24543380 9.11346340
O 8.94334602 5.33103848 0.67934197
O 11.90903110 4.10471630 4.30967903
O 11.31852627 2.87136841 8.76285934
O 5.89609337 10.07331371 1.25065995
O 5.02642059 7.24881315 3.80496025
O 2.58693218 2.05114173 10.79275060
O 10.08415317 7.80683899 8.81467056
O 6.68401145 6.46469116 7.73449946
O 10.99270058 3.82887458 1.59836388
O 2.47140502 7.05715942 1.91400337
O 6.87741232 0.50804615 11.80787086
O 0.98750609 3.96450425 10.27412963
O 3.61037827 6.74220705 11.75388908
O 12.33447170 6.91786384 4.48741055
O 9.88750172 3.56736732 5.90064049
O 6.04963302 2.91643524 8.69935322
O 4.69973564 0.91307354 3.53072834
O 8.19095135 1.69118405 5.12023258
O 4.06171417 10.69966412 9.20841312
O 0.66597986 0.59869999 8.20326185
O 8.97911262 11.49858284 5.45736694
O 6.93842125 5.56155205 2.54487658
O 8.61573839 2.65774441 9.42312432
O 4.22088003 3.70124722 12.39160061
O 8.52634812 6.04870987 5.15683365
O 8.60448074 11.34834576 10.49006176
O 2.43340588 8.07592678 5.45167542
O 3.21623516 10.99956035 0.98858178
O 10.15280152 8.05799102 5.98377990
O 5.54985285 9.95293427 4.06852627
O 8.25076294 1.59373284 2.18344498
O 6.44257164 7.58599854 12.03482762
O 10.49348259 1.48130143 0.46394062
O 0.18125057 8.39543724 9.96076727
O 11.39736271 11.28778744 4.00929022
O 0.17173004 7.60663843 0.20061302
O 2.39856243 0.27934551 6.27482748
O 1.55368615 3.74106717 1.08565283
O 6.50621605 8.52252174 9.63526583
O 5.82128143 4.74948883 10.58543134
O 2.95266533 9.40897846 11.25276375
O 1.24995995 12.26233482 11.72274780
O 8.87629318 0.21937561 8.05305481
H 11.99714279 10.18221569 11.48097705
H 5.34323692 1.64417362 5.11743165
H 7.21871948 11.05541885 2.01780320
H 7.53369713 9.05105113 4.29386330
H 2.67450905 4.99625540 5.95735359
H 5.35088730 12.29200442 6.38975334
H 12.28061174 5.10468673 10.92540360
H 11.93611551 9.46223331 1.95210266
H 3.17478991 3.40244198 6.50983429
H 2.07596779 8.90631700 2.60260773
H 8.85338592 5.58634853 10.67286110
H 8.81620407 9.86453819 0.96080875
H 3.64619446 5.97989321 7.68883896
H 5.26223660 3.17669773 1.26377547
H 1.43401909 11.13527679 6.21725607
H 2.38046098 10.28984428 8.99241662
H 0.45823479 12.21738911 3.47159386
H 8.14977645 2.95916200 10.96339274
H 2.72351646 4.11280822 2.45421290
H 3.81761742 1.43870544 10.16040826
H 1.85698796 5.51892089 9.36408805
H 9.59517478 4.90922117 1.20971966
H 11.16967774 3.96325016 4.91453552
H 11.61597443 2.01050687 8.41676330
H 6.07217503 9.40715408 0.57594300
H 5.35964012 7.18864203 4.69918632
H 3.13006973 2.39176177 11.54269344
H 9.66693115 8.66105652 8.90300560
H 5.81338691 6.22069740 7.45520735
H 10.71198559 2.93320274 1.34975720
H 2.78141593 6.31243324 2.47685241
H 7.34740734 1.33576393 11.91885090
H 1.56417799 3.28061295 10.59473694
H 4.57662249 6.73304272 11.94135856
H 12.01175538 7.32995796 3.63424206
H 9.25609589 2.83616281 5.69354868
H 6.93307495 2.55526351 8.86163712
H 5.15331077 1.51656914 2.91758824
H 7.32895470 1.68033028 5.53058338
H 4.23594093 10.76965201 8.30683708
H 1.21974850 0.60424572 7.41215229
H 8.50894546 10.68803978 5.15093040
H 6.36976623 6.28088569 2.30941916
H 8.58030653 3.59740258 9.21895004
H 3.99526215 4.48280812 0.44757271
H 9.15700531 6.76459312 5.36730337
H 8.49357700 10.51357841 10.84669400
H 1.57163239 7.68362951 5.15107393
H 3.03985691 10.42659950 1.65145254
H 9.69527817 8.58456039 5.32387733
H 5.03287220 9.27097034 3.67571068
H 8.42542076 1.86577988 3.08361626
H 7.28844642 7.73447419 12.41201192
H 9.67010879 1.45168352 0.99326515
H 11.78394604 7.99226380 9.62886548
H 10.53655052 11.31134701 4.38547802
H 0.45468521 7.51684618 1.14103126
H 3.16677570 12.16919040 6.11589050
H 1.30316926 3.14713955 0.39673001
H 6.29034043 7.74093867 9.02431965
H 5.75219584 4.20600509 9.79875660
H 3.18193245 8.46504307 11.34549523
H 0.45135570 11.95670509 12.06205177
H 8.57624054 1.04286862 8.37534523
H 10.57713318 10.47123813 12.02730083
H 4.77908134 1.53499699 6.50281334
H 8.14725112 12.21642702 2.64343262
H 8.61928082 9.75230503 3.40214062
H 2.70340156 4.33244896 4.61936903
H 5.11552763 10.90873802 5.62644768
H 11.04436827 4.90825271 11.85026312
H 11.24322045 9.79085326 3.20936203
H 3.05424070 2.79884433 7.90031052
H 2.16925717 9.27691055 4.02586079
H 9.12720108 6.35106754 9.38314152
H 9.71982383 8.66167640 0.61859703
H 3.26096154 6.69554043 6.40672350
H 6.20014095 3.80834150 2.12239742
H 0.73822594 10.16231537 7.05459261
H 0.97603905 9.82039261 9.36120200
H 1.81573010 11.45550919 3.42861843
H 8.27104759 3.85532069 12.19555155
H 4.20556068 4.05282020 2.93256330
H 5.20722723 1.63277244 9.40317798
H 1.80403424 7.02424049 9.15436267
H 8.14079856 5.52966452 1.19611788
H 0.28068945 4.02063084 4.85377502
H 11.27291012 3.28170991 7.91158294
H 4.96098852 10.16233158 1.22340775
H 4.08992958 7.17267418 3.90509987
H 2.06631589 1.28413391 11.13682461
H 10.14693450 7.86124992 7.87297249
H 6.99188995 5.70631838 8.27025795
H 11.28592873 3.84696388 2.50669098
H 2.56386184 6.73534298 1.01196670
H 6.06986666 0.75491047 11.39125538
H 0.24017680 3.56665612 9.78596020
H 3.45500469 6.33836365 10.89874077
H 12.13718057 5.97606849 4.41149235
H 9.35984135 4.28084564 5.71545029
H 5.79213333 2.83740997 7.76658440
H 3.96147918 0.70874309 3.01000977
H 8.44906616 0.77635670 5.14898539
H 4.11890792 11.60362071 9.54981994
H 0.97363991 12.26162115 8.63415241
H 9.01557541 11.60393715 6.39881897
H 7.29231071 5.90567589 3.32590175
H 9.61718941 2.49355412 9.37545514
H 4.89185810 3.98714066 11.74182987
H 8.07872773 5.89294433 5.98155451
H 7.82682085 11.83628273 10.77069664
H 1.90688610 8.83220482 5.77863932
H 3.15541649 10.43678760 0.21708664
H 11.03230286 7.83983230 5.58605575
H 5.81557608 10.46550655 3.24771691
H 7.36988830 1.98328972 1.93652726
H 6.46349907 7.89689637 11.09581089
H 10.63330459 0.62762356 0.09346866
H 0.28847885 8.02115679 10.85365808
H 11.99730492 11.10146236 4.73537254
H 12.21761322 6.72829390 12.38497734
H 2.03539276 0.42023182 5.36896563
H 0.66127587 3.96708059 1.44526625
H 5.84953213 9.16871834 9.41087747
H 6.69456244 4.61420059 10.99970913
H 3.51023293 9.85962772 10.55518461
H 1.86536300 11.48501587 11.79313469
H 8.92276954 12.14015769 8.87508774
192
Energy/monomer =  -0.373943  +-  0.000746307  eV
O 11.58444977 10.51150417 11.87452888
O 5.38848114 1.38903523 6.07932473
O 7.97906875 11.08033228 1.83812905
O 8.27072764 9.25800514 4.58961010
O 2.31581306 4.53562975 5.22273970
O 4.43271780 11.23578859 6.07917785
O 11.30987251 5.79926491 11.82894135
O 11.32430387 8.45571375 2.65993309
O 3.26853299 2.53518104 7.29101182
O 1.99610901 9.78543186 2.98141861
O 9.08356857 5.58483648 9.56407642
O 8.98620987 9.35355567 0.22103500
O 3.46286774 6.55287552 6.67327357
O 5.86562824 3.08881021 2.32705832
O 1.02800370 10.66987800 6.27171994
O 1.05565190 10.54461432 9.13584376
O 1.75216103 0.04992485 3.35705757
O 7.55256271 3.44260359 11.68999380
O 3.18493295 4.62425041 2.73055220
O 4.71176100 0.39161109 10.16625166
O 2.80655575 5.99640083 9.34896087
O 8.29207420 5.55474711 0.88468528
O 12.10305920 4.51189375 4.30613518
O 11.35992050 3.11901617 8.04097938
O 5.97819901 9.42216396 1.26389408
O 4.93622970 7.12346030 4.20916176
O 2.42005014 2.12841796 11.23550296
O 10.34079265 7.97749710 8.73542976
O 6.14937782 6.33029699 7.78794909
O 11.27065086 4.17003822 1.62014485
O 2.76949119 7.28278351 1.78737640
O 6.81497097 0.49046516 11.84311771
O 0.72229338 4.26488686 10.01793480
O 3.81972409 6.56254387 11.92947578
O 0.22724336 7.07664108 4.30693054
O 10.05033016 3.59195971 5.93674565
O 6.09825706 2.33151626 8.78374672
O 4.37622833 1.12258529 3.50373268
O 7.98524380 1.73522091 5.07305050
O 4.38086891 10.20067787 8.86459255
O 0.43857136 0.54581773 8.04769230
O 9.04706382 11.69881248 5.54963302
O 7.09643745 5.60807228 3.40141559
O 8.72648502 2.77277661 9.10182762
O 4.47633171 3.90539456 0.09211731
O 8.16154862 5.92931366 5.96516943
O 8.06820965 10.91313171 10.61288810
O 2.22948075 8.56289387 5.37567902
O 3.64445114 10.90910053 1.01696503
O 10.24207688 7.91055679 6.06574630
O 5.41033936 9.68240166 3.95138264
O 8.18469429 1.42580987 2.34356881
O 6.66995048 7.38631058 11.72610700
O 10.59698486 1.58713353 1.00136757
O 0.67992115 7.95303631 9.68910480
O 11.64352894 11.43517971 4.18777847
O 0.33395576 8.06573725 0.28305816
O 2.29397678 0.52495575 6.02941513
O 1.47069932 4.29585266 0.70345545
O 7.41433144 8.65492249 8.99300170
O 5.58458805 4.78164291 10.12848687
O 3.23485852 9.13986206 11.27133811
O 1.38908589 12.14790440 11.91092872
O 8.90498924 12.30160903 8.36371612
H 11.97932434 9.79597091 12.38692474
H 5.01750564 1.36413384 5.16396904
H 7.04900932 10.87395585 1.52212906
H 7.32315541 9.39210128 4.50189924
H 2.75839042 5.22537184 5.74805069
H 4.99329901 11.97432056 6.34119796
H 11.84873718 5.35540962 11.15125060
H 11.75280625 8.39538431 1.86413955
H 2.79431868 3.28150081 6.98931695
H 2.12274266 8.96144152 2.45475960
H 9.87234878 5.72103739 10.03582001
H 8.68344879 9.97595310 0.86937141
H 3.19608593 6.40406037 7.66497040
H 5.46416998 3.32918549 1.46030033
H 1.50927735 11.45014000 6.06064415
H 1.93664026 10.76565469 9.50616360
H 0.84163952 0.32673454 3.39648152
H 8.41960716 3.20754170 11.38228250
H 2.62644172 4.12064170 2.15215635
H 3.95255471 0.75261306 10.61990989
H 2.43285084 5.16721344 9.60184478
H 9.10228157 5.77731514 0.49578747
H 11.44684464 4.01320267 4.84250259
H 11.87384605 2.29677534 8.05777549
H 6.14404202 8.70053768 0.62325478
H 4.60231209 6.87101841 5.12297249
H 2.96268821 2.43913841 11.90644205
H 9.66279220 8.62677765 8.90419006
H 5.21480178 6.40630627 7.55622101
H 11.18977833 3.21601867 1.56825924
H 2.80900383 6.31621552 2.04360198
H 7.00905609 1.43615532 11.86017704
H 0.74829984 3.37223244 10.34639097
H 4.71238995 6.76429033 11.67486000
H 12.07934782 7.55272102 3.70718145
H 9.38750267 2.94945717 5.59013653
H 7.04557609 2.50117301 9.05448532
H 4.88293075 1.62547016 2.84101486
H 7.11822987 1.64221573 5.43094254
H 4.33635520 10.30357981 7.92947196
H 1.17303824 0.52513856 7.42915249
H 8.47001266 10.96513366 5.13425255
H 6.52607155 6.30875778 3.71742082
H 8.63240338 3.75154114 9.15512443
H 4.02027941 4.69251728 0.26102352
H 8.75317002 6.69735336 5.90098429
H 8.19345951 10.21049500 11.25253988
H 1.48104954 8.02013111 5.07842159
H 3.01257515 10.70139026 1.65982246
H 9.63546753 8.49681091 5.60664367
H 5.13111877 8.76398659 3.99016190
H 8.22878647 1.39714623 3.30385972
H 7.38556671 6.89729119 12.14129806
H 9.85203361 1.45331621 1.55711937
H 12.22204685 7.93135453 9.34175968
H 10.73492908 11.52778721 4.58942842
H 1.10391235 7.84599018 0.84285354
H 3.02385998 12.35735034 5.85628510
H 1.34902382 4.13244629 12.22237818
H 6.85030556 8.14501620 8.36537695
H 5.38828278 3.98399925 9.57894135
H 3.43513966 8.21971989 11.42145849
H 0.83711457 11.67452431 11.29475021
H 8.62955284 0.75140858 8.63121605
H 10.65097427 10.20675754 11.88750171
H 4.73046875 1.82758332 6.64984322
H 8.03424644 12.06918949 1.96948815
H 8.61095500 9.06031513 3.71370101
H 2.83020591 4.48962498 4.42696667
H 4.76073075 10.74063969 5.30876541
H 11.54754657 5.39884186 0.25994116
H 11.48974824 9.30818868 3.02566337
H 2.83069253 1.81335354 6.77365876
H 2.00375748 9.37138653 3.85575104
H 8.94327831 6.41449070 9.14351082
H 8.69900322 8.50857543 0.52827644
H 3.16695881 7.46764756 6.58256436
H 6.27905416 3.94166875 2.60041499
H 0.99326229 10.72029876 7.22225857
H 0.90853029 9.61668468 9.37839437
H 1.72531128 11.54462814 3.15227032
H 7.76523208 3.92337966 0.02603417
H 4.03480244 4.06967544 2.82201886
H 5.11329651 1.03235054 9.59201789
H 2.11050225 6.65096855 9.45566844
H 8.26671409 5.67042065 1.83704114
H 0.48591882 4.32173825 4.74459076
H 10.90609837 3.11232400 7.16067886
H 5.08874893 9.78876114 1.02296067
H 4.16513061 7.09445191 3.67923164
H 2.05939865 1.29880332 11.64322740
H 10.33566951 8.03456688 7.78022003
H 6.21180152 6.16035843 8.76061631
H 11.64390469 4.31991767 2.49602127
H 3.27231407 7.26582432 0.92869377
H 5.99567271 0.46374035 11.35986614
H 0.23737910 4.21534539 9.14186454
H 3.46038342 6.09241915 11.18119430
H 0.11038064 6.17160224 4.13430214
H 9.45675182 4.35672712 6.13355446
H 6.11950683 2.10063171 7.82115602
H 3.50845909 1.05852222 3.08472824
H 8.45961285 0.92522621 5.30957031
H 4.55468177 11.07676327 9.25907897
H 0.33936974 12.11716560 8.42826319
H 9.03734398 11.76925468 6.49625587
H 7.57148170 5.40181732 4.18155193
H 9.63379693 2.69590950 8.85291028
H 4.82735300 4.08962345 11.62925625
H 7.49273682 6.22023773 6.58515644
H 7.81024456 11.72611618 11.12275744
H 1.79844475 9.31806183 5.75969124
H 3.37475681 10.44764137 0.17767146
H 11.02895356 7.80624389 5.49301528
H 5.59184074 9.74157715 2.93977165
H 7.35012436 1.94896508 2.06134415
H 6.89829254 7.89326096 10.96940625
H 10.57008743 0.90264189 0.32002163
H 0.57688522 8.07965040 10.63030970
H 12.13672924 11.17804146 4.95664978
H 12.39673233 7.23937798 12.37999344
H 2.04442787 0.60667610 5.10281181
H 0.75037957 3.70191216 0.98565149
H 6.89101410 9.46002889 9.00817132
H 6.29549789 4.44125366 10.71183610
H 3.63243675 9.45258713 10.40861058
H 0.98667121 11.91535759 0.27045822
H 8.71624183 11.78527927 9.13648987
192
Energy/monomer =  -0.365039  +-  0.000928372  eV
O 11.81688690 10.47099208 11.91394710
O 5.27477455 1.53902149 6.01586533
O 8.27621459 10.71029210 1.78054429
O 8.31955529 9.72962284 4.61283493
O 2.10558128 4.62678910 5.49177599
O 4.34052468 11.19077099 6.07347107
O 11.62304926 5.64789772 11.67340344
O 11.06105066 8.81141019 2.71557998
O 3.13271666 2.38289070 7.25438309
O 2.27199078 9.93736029 2.73572064
O 9.29930973 5.66028357 10.19277859
O 9.26069450 9.09104824 12.21321392
O 3.21004010 6.79983950 6.73546362
O 5.78514481 3.49631977 2.53304338
O 0.48739815 10.52445030 6.54297686
O 1.26921344 10.62432468 9.41501022
O 1.19924355 0.03437996 2.53790856
O 7.61714172 3.52144647 11.47233838
O 3.31295276 4.65329551 2.84536409
O 4.19748497 0.12561416 10.27269411
O 2.59534073 6.23600196 9.34819698
O 7.60443496 5.95794344 1.23529804
O 12.24198202 4.47211647 4.07406807
O 11.48040771 3.44275808 7.83885765
O 5.98811102 8.97841358 1.33441544
O 4.41065025 6.55593157 4.31788444
O 2.28643799 2.20499992 11.10025847
O 10.75785923 8.30998993 8.53704452
O 5.82806777 6.62366009 7.93970251
O 10.91768456 4.52203178 1.54052067
O 2.63277816 7.26944494 1.56093406
O 6.43047905 0.82439995 12.22215557
O 0.60727322 4.13683701 10.18920350
O 4.35707760 6.67106247 11.53803253
O 0.02009402 7.36414337 4.42888069
O 9.78441525 3.92145705 5.34609890
O 6.20739746 1.40514373 8.64113712
O 4.43469810 1.35887336 3.43828774
O 7.91135359 1.65889836 5.12036324
O 4.88345336 10.23963928 8.54768180
O 0.23897696 0.77444983 8.26171303
O 9.46307182 11.96922683 5.90523529
O 7.00931740 5.52353668 3.90981483
O 9.22137857 3.00923538 9.13902760
O 5.02720308 3.75942803 12.34264374
O 8.32024766 5.49411392 7.12032032
O 7.57444477 10.72444439 10.50228572
O 2.40603543 8.95283604 5.38231421
O 4.18501091 11.07609558 0.97837478
O 9.91826630 7.60658836 5.82950973
O 5.59963131 9.12770939 4.22295475
O 8.05576896 1.52364350 2.55293084
O 6.87090111 7.63434220 11.35187245
O 10.55807876 1.62601638 1.47627830
O 0.61379051 7.86079216 9.87651038
O 11.43797016 11.06371212 4.03356934
O 0.37713813 7.87597895 0.21739768
O 1.92147732 0.15298081 5.52899075
O 1.93464852 4.58157921 0.40575263
O 7.90032149 8.04781389 9.09429407
O 6.05314159 4.10595512 9.24067116
O 3.14195538 9.16142654 11.17885602
O 1.50464225 0.01263809 12.39838981
O 8.65421867 12.25375843 8.51353073
H 12.29893875 9.63943481 12.01481342
H 5.12221145 1.55279637 5.03288460
H 7.46985816 10.14171767 1.85677147
H 7.45479012 9.44802570 4.64927816
H 2.40830803 5.41167450 5.93108034
H 4.86159849 11.92031378 5.87875175
H 12.24481128 4.99738884 11.25946212
H 11.49413699 8.85154844 1.92348861
H 2.84665322 3.16984844 6.78041459
H 2.16221524 9.10176850 2.25894547
H 10.10600185 5.59467506 10.62847614
H 8.98866462 9.79358005 0.50108719
H 2.96885681 6.71372366 7.65452194
H 5.73737955 3.69803023 1.59734380
H 1.10711193 11.26947021 6.37723112
H 2.07595110 10.85569072 9.69810081
H 0.34933853 12.38759422 2.94317341
H 8.49210357 3.29666901 11.13803256
H 2.80338097 4.52869796 2.05325890
H 3.37271405 0.53682899 10.45397830
H 2.06346703 5.46520233 9.19467544
H 8.56745338 5.87048769 1.20165348
H 11.41461921 4.18229866 4.44459915
H 11.92324924 2.61588454 7.91363334
H 6.12032080 8.36700058 0.59588719
H 4.18036461 6.39223099 5.27826118
H 3.20162368 2.29065513 11.18812299
H 9.84362316 8.45039749 8.74603271
H 5.03082275 7.13825274 7.86361170
H 10.91346169 3.56780052 1.66399193
H 3.22389793 6.83656931 2.24396133
H 6.99044657 1.31320095 11.65997124
H 1.25761449 3.42850876 10.24917817
H 5.31779909 6.78783417 11.25263023
H 11.92775482 7.82233619 3.77196264
H 9.14750576 3.25154781 5.22046232
H 7.02633667 0.85336494 8.56314754
H 4.92275619 2.03819942 2.92933464
H 7.16297150 1.78894139 5.68158913
H 4.50872421 10.52142537 7.74361228
H 0.18449961 0.37541407 7.41317511
H 8.95198631 11.25153923 5.56038856
H 6.27033043 5.97803497 4.36741638
H 9.14232397 3.96241474 9.10041523
H 4.98242855 4.69390679 12.10974407
H 8.88664246 6.21430588 7.23409844
H 8.25587082 10.44105911 11.09050060
H 1.85405445 8.27848339 4.99265242
H 3.60961342 10.66779804 1.62946475
H 9.41671753 8.24597930 5.31414413
H 5.07035398 8.39998531 4.43892908
H 8.01562118 1.44000435 3.48865891
H 7.31955528 6.95388222 11.89136881
H 9.65173149 1.53383148 1.82893181
H 12.13087654 7.98408509 9.44322062
H 10.71748066 11.55769920 4.48376608
H 1.23000907 7.66019583 0.62047767
H 2.82156276 12.23770809 5.50760460
H 2.20329094 3.86948705 12.26539380
H 7.01851893 7.76467085 8.77303624
H 6.17961502 3.28568935 8.78468347
H 3.68045807 8.39057732 11.40566099
H 0.82541150 11.78606129 12.29227447
H 9.04743767 0.61959076 8.87486267
H 10.93439865 10.09079933 11.72955226
H 4.40947341 1.85572434 6.39937592
H 7.92624092 11.60028982 1.78367425
H 8.48133326 10.05034732 3.70880389
H 2.57204246 4.63993645 4.62765885
H 4.61194611 10.42117501 5.59914016
H 11.35706651 5.26581955 0.07324949
H 11.08569026 9.65834260 3.16646194
H 2.38098693 1.81982136 7.14508439
H 2.54242611 9.58815694 3.58441258
H 9.42863082 6.41772747 9.59726429
H 8.44543266 8.65405845 11.96352577
H 2.98178959 7.72430182 6.49537850
H 6.25706244 4.21391344 2.96506953
H 0.53902340 10.24194908 7.45657730
H 1.11905646 9.74899650 9.77489400
H 1.41881085 11.54079628 2.54814148
H 7.84510612 4.11068964 12.15371242
H 4.13475990 4.07926750 2.67202902
H 4.77903176 0.64534950 9.68668413
H 1.88711167 6.81612968 9.71979522
H 7.40404891 5.75456524 2.15882921
H 0.46900287 4.54839468 4.75107383
H 11.04038143 3.47227788 6.97075271
H 5.32217598 9.63432693 0.96922589
H 4.08201980 5.89694119 3.75281715
H 2.00389647 1.41063880 11.59224653
H 10.60916996 8.14966202 7.56844139
H 5.55882644 5.78464937 8.22483349
H 11.50697422 4.69812774 2.26231766
H 3.25236701 7.40038157 0.81463241
H 5.64067555 0.74562454 11.71662807
H 12.36973615 3.88731194 9.62081623
H 3.84905911 6.43279552 10.70656013
H 0.05664682 6.48273658 4.06098127
H 9.33263302 4.46235991 6.02283526
H 5.82939529 1.50063514 7.74422359
H 3.78226280 0.99848175 2.78898430
H 8.39663792 0.84738922 5.45253992
H 4.83220863 10.95699632 9.19280433
H 0.39459574 0.02366194 8.83763552
H 9.39554405 11.97855186 6.84913826
H 7.71353340 5.52589416 4.52211666
H 10.04686141 2.83785820 8.71256042
H 5.74552345 3.45707131 11.74038029
H 7.48804474 5.84961128 7.44948864
H 6.89475536 11.20542431 10.97661770
H 1.71905518 9.60818958 5.67551184
H 3.56383991 11.49781417 0.34833446
H 10.76613617 7.41412544 5.32867240
H 5.60528612 9.04368591 3.24506569
H 7.30350113 2.06119347 2.23695565
H 7.29004669 7.75988770 10.49270284
H 10.74521446 0.85348517 0.99537658
H 0.57177257 8.02948475 10.82660616
H 11.85273743 10.56348228 4.76077747
H 12.37253952 7.06732273 12.31477165
H 1.82176876 0.35753346 4.61163998
H 1.32194520 4.95285463 12.21112363
H 7.66114521 8.96805907 9.32002926
H 6.79126740 4.20549011 9.85394860
H 3.52753067 9.45528412 10.35475707
H 1.44698322 0.20585060 0.88583374
H 8.30955505 11.72645568 9.27837944
192
Energy/monomer =  -0.371961  +-  0.000906586  eV
O 11.89724350 10.73532485 12.40348720
O 4.95453071 1.44731999 5.77377320
O 8.47080802 10.56638158 2.08011246
O 8.34496737 9.75981235 4.85504389
O 1.75853157 4.14955807 5.54591942
O 4.22409821 11.06400943 5.73265648
O 11.92483002 5.30620193 11.86922723
O 10.92093420 8.67156506 2.43960952
O 2.59003377 2.16565323 7.12448502
O 2.74890614 9.94184232 2.62359524
O 8.80799865 5.83438921 10.62586308
O 9.40246773 9.61267375 11.97438526
O 2.83920765 6.71478606 6.80979967
O 5.64450884 3.36098838 2.40440822
O 0.18473435 10.45758056 6.69324208
O 1.56679046 11.13784671 9.30847740
O 0.89312458 12.15774632 2.61082554
O 7.53086090 3.47019553 11.52075869
O 3.07697916 4.59288597 3.13489008
O 4.03711128 0.10896873 10.26042223
O 2.43107987 6.39119911 9.57372760
O 8.02758026 5.65490294 1.35688686
O 11.79745651 4.88688898 3.93964386
O 11.85428905 3.19394517 7.30270385
O 5.94330836 9.26630497 1.57745362
O 4.63677597 6.58304739 4.63931465
O 3.00742769 2.30073356 11.32963920
O 10.55821418 8.33828163 8.21827697
O 5.88768005 6.47128677 8.01472998
O 10.28000259 4.36289024 1.42067528
O 2.89330863 7.56023932 1.29769134
O 6.27007628 0.59649658 11.78620529
O 0.66314542 3.99858094 9.57463599
O 4.38537979 6.41412354 11.65591812
O 11.93503660 7.51442337 4.39895105
O 9.82258320 4.09608555 5.51468182
O 5.94728470 0.82429885 8.23381615
O 4.60516166 0.85719013 3.16591549
O 8.25107574 1.88826180 5.24714851
O 4.88692474 10.16357327 8.69920921
O 0.07540555 0.66264051 8.25558472
O 9.38687515 12.07718277 6.22765350
O 7.15234184 5.35326957 3.87994552
O 9.69305444 2.73555851 9.27556134
O 5.08673906 3.93146420 12.30487919
O 9.15182496 5.65447426 7.65488673
O 7.53602982 11.10757065 10.54018617
O 1.81103039 8.71798801 5.12069607
O 4.31077575 11.20846652 0.74725837
O 9.62496949 7.58533287 5.66887474
O 5.88604546 9.12316322 4.34207440
O 7.84405708 1.18341256 2.50859261
O 6.98036766 7.42195511 11.94326362
O 10.62288475 1.62408924 1.55924034
O 0.39706135 8.42619276 9.74941755
O 11.24213696 11.26329327 4.22729731
O 0.13136100 8.04366827 0.47509002
O 1.88124752 0.02443314 5.29867840
O 2.05253792 4.51315022 0.56427169
O 7.90834189 8.65427423 8.87600827
O 6.53085470 3.72585487 8.45666695
O 3.84566403 9.57681656 10.99418175
O 1.64753997 0.26967907 0.07191848
O 9.02416229 0.18416691 8.92184067
H 12.40712738 9.89861869 0.00098610
H 4.68357086 1.09350968 4.92470742
H 7.58895111 10.22494388 1.97874833
H 7.36869622 9.58490276 4.91678953
H 2.04500007 4.95429993 5.99321223
H 4.79433441 11.81301534 5.86215210
H 12.01944006 4.61970520 11.20213127
H 11.45065665 8.48645735 1.69509315
H 2.15791821 2.88222980 6.62597466
H 2.75597573 9.07577467 2.19018078
H 9.55004024 5.76840925 11.14267063
H 9.06646919 9.77168941 0.45960903
H 2.67513657 6.74357796 7.79123116
H 5.47388601 3.62653303 1.47224224
H 0.56508637 11.23434829 6.30826903
H 2.33825850 11.44908822 9.71690297
H 0.15905381 11.93907452 3.21592427
H 8.30836105 2.97356772 11.33463395
H 2.50027275 4.48971748 2.36359096
H 3.63737107 0.82979774 10.73701525
H 1.70096779 5.81017684 9.76609420
H 8.78517723 5.07890988 1.60241067
H 11.02132976 4.63447619 4.48648643
H 12.29839134 2.38332629 7.05385589
H 6.27217579 8.76464939 0.82182598
H 4.24679565 6.86343527 5.46428680
H 3.63881421 2.93640708 11.60892040
H 9.62331199 8.40673065 8.36894989
H 4.94555854 6.58780909 8.04009438
H 10.35561848 3.43222427 1.57293511
H 2.53750801 6.71933699 1.50351715
H 6.49997998 1.52009773 11.78363991
H 1.17069530 3.20849991 9.69981241
H 5.26337672 6.77864170 11.65725326
H 11.67315966 7.93254852 3.51726341
H 9.30126858 3.33475447 5.27917242
H 6.85861397 0.67692184 8.33316517
H 4.91870498 1.74280166 2.90013123
H 7.38966894 2.05034733 5.57544327
H 4.65017700 10.23049736 7.80566406
H 11.91061825 0.03823347 7.83379603
H 9.08712768 11.27156830 5.80377197
H 6.23078155 5.51436424 4.12634611
H 9.48850489 3.58100891 8.93498421
H 4.75914431 4.84589911 12.07469940
H 9.51752854 6.28237533 7.06920338
H 8.20914555 10.63028145 11.05014467
H 1.05804634 8.17763138 4.79919529
H 3.67092132 10.75926971 1.30528331
H 9.13972855 8.39018058 5.42856216
H 5.59737730 8.20285416 4.45054198
H 8.04580116 1.43725586 3.39557076
H 7.32574081 6.93105126 0.28588071
H 9.77227020 1.41662204 2.00046539
H 12.07687569 8.34381867 9.21542621
H 10.49340630 11.62215996 4.78930902
H 1.08357238 8.11730623 0.66829109
H 2.71898842 11.96962451 5.35932159
H 2.27983857 3.77728438 12.41861847
H 7.19206476 8.21809578 8.42824793
H 5.77414465 3.13060760 8.29863739
H 4.15472222 8.64849949 10.91674865
H 0.88037026 12.28609467 12.11784172
H 9.31675338 0.94637585 9.38564300
H 11.12135696 10.51537799 11.91749858
H 4.13397407 1.73563957 6.17104340
H 8.44692230 11.47989959 1.70012284
H 8.54103518 9.96750736 3.90788794
H 2.33952522 4.17265129 4.77198458
H 4.69773197 10.41856194 5.23523140
H 11.36386156 4.83520126 0.10475046
H 10.89081705 9.60525584 2.54804611
H 2.02223396 1.39089298 6.93514824
H 2.92061806 9.72186566 3.52362156
H 9.12807369 5.74699736 9.67055893
H 9.14058304 8.74177360 11.69800472
H 2.33300495 7.36879635 6.37081146
H 6.32895660 3.91870785 2.69581747
H 0.43380642 10.46567154 7.60916806
H 1.49397850 10.21596861 9.51793528
H 1.52945805 11.39186478 2.67772007
H 7.76810836 4.37181568 11.37849570
H 3.87896538 4.06598854 2.83577251
H 4.45775748 0.45024871 9.47549987
H 1.92214871 7.25834083 9.63225078
H 7.48013496 5.58439398 2.12756610
H 0.18000808 4.67386532 4.39829063
H 11.27992439 3.56048846 6.58953666
H 5.41991854 9.99243736 1.22025299
H 4.03621292 6.02084923 4.21346092
H 2.74994230 1.71648406 12.06923390
H 10.51174545 8.16011238 7.26618767
H 5.98925209 5.55039930 8.20800591
H 10.61886883 4.66504096 2.26256562
H 3.58677291 7.37948704 0.71850395
H 5.37618876 0.56485843 11.47227955
H 12.41089015 3.86398888 8.92971039
H 4.03408623 6.35902023 10.80286407
H 11.83222276 6.62143135 4.10653734
H 9.25725079 4.52315807 6.18286038
H 5.75491333 1.18049812 7.39419079
H 4.50225067 0.34012985 2.40612984
H 8.56480122 1.18149185 5.81795931
H 5.16322708 11.03011918 9.03344058
H 0.65277290 0.08599758 8.80726409
H 9.31346893 12.00984382 7.20590210
H 7.65174675 5.92274666 4.47914505
H 10.53524471 2.44930363 8.93243432
H 5.99892807 3.94224072 11.99979782
H 8.24585724 5.78049469 7.50450087
H 7.16247272 11.85256767 11.07259524
H 1.42913151 9.27129269 5.79484081
H 3.97826004 11.11300563 12.25956881
H 10.37903595 7.59933853 5.12127876
H 5.87499475 9.26026440 3.39795971
H 7.04273987 1.55434037 2.23459054
H 7.49707603 7.08430863 11.18093562
H 11.32980346 1.40688550 2.18909931
H 0.08713627 8.51451826 10.64317966
H 11.64993477 10.69261169 4.90040493
H 12.36222648 7.22833157 0.01330375
H 1.73366928 0.11876107 4.35936022
H 1.30524254 4.83667517 0.11276077
H 7.55223561 9.49644900 9.20557904
H 6.88694620 3.60464096 9.32076550
H 4.28490734 9.95867634 10.22664619
H 1.42622614 0.16383457 1.06867790
H 8.67728615 11.95650291 9.50651359
192
Energy/monomer =  -0.371622  +-  0.000757346  eV
O 12.31898880 11.00393009 0.06624317
O 5.01815223 1.49800873 5.41934968
O 8.61336135 10.63209546 2.40725518
O 8.21854210 9.84940814 5.00332689
O 1.67212867 4.33666992 5.10158825
O 4.04915810 10.85731018 5.59767723
O 11.61718673 5.46854782 11.52688915
O 10.61832428 8.50133038 2.13939857
O 2.40754724 2.18647957 6.77285576
O 2.70526409 9.53716398 2.92848587
O 9.19506835 6.06043911 11.06755733
O 9.29164314 9.98484897 12.24350452
O 2.53942108 6.33388710 6.73168040
O 5.52824736 3.15867567 2.76016021
O 0.48022938 10.34850311 6.74409819
O 1.79047596 11.18213618 8.86450887
O 1.01425553 11.95839405 2.95983410
O 7.77469444 3.49163961 10.63302076
O 3.35425639 4.83597946 3.10396385
O 4.16356373 0.35686874 9.97660923
O 2.23512268 6.72223472 9.69519042
O 7.61551284 5.52957869 1.47537673
O 11.79930860 4.77091551 3.75035095
O 12.09777451 3.31189847 7.24593353
O 6.35518503 9.69100571 1.52429581
O 4.83620643 6.41302157 4.73241615
O 2.78029990 2.98469161 11.30482304
O 10.16609668 8.25326729 8.29924965
O 6.28927993 6.09987164 8.25697375
O 11.04244518 3.90770912 1.22777367
O 2.55202102 7.21582699 1.40232467
O 6.29366637 0.95312881 11.82959557
O 1.06317925 4.05622292 9.54241777
O 4.18410015 6.83459282 11.60755920
O 11.65848243 7.37589645 4.29540730
O 9.56794548 4.17140770 5.84481287
O 5.88460350 0.73052406 7.87219524
O 5.17028999 0.47438526 3.01291657
O 7.64580584 2.14183808 5.21030045
O 5.24807167 9.86619878 8.00081253
O 11.96347806 0.45853546 8.18274403
O 8.86244774 12.40381813 5.97617531
O 7.42924309 4.96985435 4.29978752
O 10.38735962 3.00771904 9.62035609
O 5.39855194 3.91103745 0.07560539
O 9.26397706 5.55086517 8.25513220
O 7.63154984 11.33991623 10.34948969
O 1.65777779 8.40661716 5.26061296
O 4.18346023 11.22257518 0.84834170
O 9.19283295 7.38909149 5.81636047
O 5.79730606 8.99625397 4.15146923
O 7.96122360 0.97230721 2.74918557
O 6.89033699 7.81953431 11.86790902
O 10.49486351 1.12290561 1.61421394
O 0.27652740 8.85439992 9.67123151
O 11.19451714 11.12557983 4.53328943
O 0.15492630 8.06821251 12.21181106
O 1.79605198 12.41979217 5.49748611
O 1.72850800 4.36822128 1.07921290
O 7.58103419 8.78280640 9.08622122
O 6.66153002 3.38299465 8.29829026
O 4.16835881 9.49937630 11.18758810
O 1.28180647 0.99730110 0.45598983
O 9.43674469 0.13056851 8.78479957
H 0.53061867 10.31759643 12.36026096
H 5.06146240 1.15617943 4.51163292
H 7.66857147 10.30099988 2.14580536
H 7.29669762 9.79756641 4.85629368
H 1.76600837 4.99382639 5.83855582
H 4.60283852 11.57292384 5.39296722
H 11.99742696 4.85528183 10.90603495
H 11.35208810 8.79971099 1.64482116
H 2.15069246 3.00762081 6.34577370
H 2.70416260 8.69955850 2.45344162
H 10.06989669 5.95679522 11.36725140
H 9.02799034 10.16627502 0.73895836
H 2.55599690 6.46780110 7.71733618
H 5.67574215 3.41578221 1.82976842
H 0.58278656 11.15093422 6.19810152
H 2.42624021 11.63391185 9.40488911
H 0.14258862 11.70224762 3.24738503
H 8.45793724 2.98990226 10.20665050
H 2.74440098 4.60435676 2.35121012
H 3.76297283 1.25163841 10.21615744
H 1.72997189 5.88581848 9.64091110
H 8.40736007 5.00553417 1.33779860
H 11.09761405 4.47306967 4.36388397
H 12.32186508 2.38477564 7.28760338
H 6.37166119 9.06284142 0.77149487
H 4.25575828 6.52419329 5.51443863
H 3.56321359 3.17878913 11.79760415
H 9.34102725 8.38207245 8.77258491
H 5.45056533 6.39639139 7.95905209
H 11.10460854 2.94000816 1.30876923
H 2.20426750 6.38593817 1.62299156
H 6.68345213 1.80462360 11.62149429
H 1.80564487 3.59295464 9.94430328
H 5.06655979 6.95231915 11.21870422
H 11.27750123 7.69350814 3.45989037
H 8.87818050 3.49456954 5.70351362
H 6.85309410 0.71188735 7.75988722
H 5.40830803 1.39987755 2.77162171
H 6.75786209 1.96281433 5.54560947
H 4.75033569 9.81277180 7.19955062
H 11.13765300 0.02217971 8.50663233
H 8.62436676 11.51850128 5.70285988
H 6.68495178 5.52957916 4.57983685
H 10.20887518 3.93229008 9.60196257
H 5.09502649 4.82060194 12.33168030
H 9.71270752 6.23713684 7.80607939
H 7.98797369 10.70265961 11.03760648
H 0.79978943 8.07185459 4.99195862
H 3.32743835 10.98412609 1.22827220
H 8.69156647 8.16267204 5.58378791
H 5.61402988 8.02730370 4.09988308
H 7.67545509 1.53327179 3.52009774
H 7.32561111 7.11520386 12.32871176
H 9.57434845 1.07608473 1.92838382
H 11.97488403 8.54726577 9.05986405
H 10.71933842 11.88818455 4.91595316
H 0.87949562 7.91409254 0.39862251
H 2.60295868 11.87291908 5.52718592
H 1.92737008 3.65582585 0.50255418
H 6.93283129 8.61836911 8.39518881
H 6.05253601 2.60457897 8.26216412
H 4.29944802 8.55806828 11.40744245
H 0.82972974 0.19708824 0.18081283
H 9.82683754 0.91543389 9.24770927
H 11.51040649 10.69521331 12.11445617
H 4.09495544 1.77415562 5.52573777
H 8.41251754 11.50669021 2.66967011
H 8.58114362 10.16730594 4.15101194
H 2.37820244 4.58547116 4.51600695
H 4.41665364 10.13225317 5.00759506
H 11.16969919 4.88521957 12.14554423
H 10.14084506 9.26509214 2.45898628
H 2.07608151 1.47999954 6.25642586
H 2.45576763 9.32284522 3.82196236
H 9.20249652 6.14331770 10.11608982
H 9.25483894 9.03796482 12.24944878
H 2.08117390 7.08571768 6.29364300
H 6.31451464 3.42073894 3.18561769
H 0.84799004 10.64873123 7.58560992
H 1.37735951 10.50206960 9.35317207
H 1.47476387 11.13085175 2.83031941
H 8.08391952 4.42649126 10.71860516
H 4.05186939 4.19911956 3.02881455
H 4.70501948 0.46912574 9.13126230
H 1.56370831 7.31826591 9.87247848
H 7.31413078 5.24403477 2.30916333
H 0.21304633 4.63942814 4.24034881
H 11.26767063 3.45554495 6.76870727
H 5.57636166 10.26832008 1.39245796
H 4.29056167 5.91207886 4.17562675
H 2.26189709 2.31513786 11.75374282
H 9.82089424 8.25692367 7.37966919
H 6.29617881 5.09099054 8.16123247
H 11.29452705 4.26929855 2.08602906
H 3.22573852 7.06938076 0.72887992
H 5.54476261 0.76024437 11.25550461
H 0.76165015 3.74595643 8.62380123
H 3.56356716 6.62282848 10.81345176
H 11.63223946 6.44688797 4.02413559
H 9.49256516 4.36285591 6.79499626
H 5.55886841 0.85234069 6.94420290
H 4.82563019 12.42074013 2.24781037
H 8.15316868 1.33432484 5.50236177
H 5.37858009 10.73792875 8.26493644
H 0.30003163 12.41268615 8.57689309
H 9.20140266 12.31973457 6.87031746
H 8.13493347 5.17799186 4.94418240
H 11.00977850 2.85576535 8.90140081
H 6.28386784 3.96492195 12.24538136
H 8.41999436 5.59553528 7.88834286
H 6.97798157 11.87678623 10.81083787
H 1.50520039 9.17007637 5.84566212
H 4.13371467 10.95930004 12.33505617
H 10.03363801 7.45604324 5.27658081
H 5.65216780 9.27348995 3.30220986
H 7.18883705 0.66515732 2.32510567
H 7.28717422 7.87287140 10.98829115
H 10.59853744 0.37816054 1.05588341
H 0.11825943 8.51194668 10.58504725
H 11.42122364 10.48435593 5.22876215
H 12.21233940 7.25050783 11.97962379
H 1.51422977 12.33269596 4.54659414
H 0.81107903 4.25881481 1.18644869
H 7.28111363 9.56264043 9.54579282
H 7.11362648 3.46726799 9.15818692
H 4.45737076 9.57287121 10.25952316
H 1.31046927 0.89023399 1.41053771
H 8.76241493 12.24109745 9.42338562
192
Energy/monomer =  -0.37501  +-  0.000871613  eV
O 12.13524246 11.20644760 12.04563522
O 4.85286331 1.23179722 5.49979210
O 8.99028301 10.48683501 2.27786828
O 7.79173136 9.74090099 5.30383492
O 1.61658668 4.62002802 4.70232487
O 4.33126831 10.82499898 5.23650360
O 11.80365980 5.66109276 11.62868697
O 10.53559244 8.13615322 1.82446479
O 2.70382357 2.65592289 6.71636391
O 2.41327191 9.19415164 2.72793865
O 8.83285713 6.25994492 11.31370163
O 9.63630295 10.49699592 12.06714153
O 2.83442688 6.09419298 6.75222588
O 5.82569695 3.02942491 2.61463070
O 0.34748554 10.02265930 6.42720509
O 1.86930287 11.43019039 9.18824411
O 0.63405800 11.95306683 3.12424469
O 7.76446723 3.47818661 10.92502737
O 3.75028610 4.94972991 3.04470706
O 4.24111843 0.99859428 9.98642159
O 2.51857376 7.15237045 9.31784915
O 7.66912078 5.08284712 1.27684736
O 11.32042682 4.34771538 3.92872810
O 12.18783379 3.42988062 7.54696655
O 6.64469147 9.91250992 1.39474201
O 5.10274696 6.42953110 5.28318214
O 2.82651281 2.87929344 11.54921389
O 10.17718029 7.95092582 8.50851631
O 6.23200225 5.88080359 8.34252215
O 11.46337032 3.68783760 1.12658215
O 2.00963211 7.03363419 1.00446510
O 6.32852984 1.20993614 11.76330090
O 1.17617404 4.56191063 9.44151783
O 4.18184948 6.67442465 11.88662147
O 11.41373444 7.01622390 4.16737223
O 9.80012321 3.84385014 6.19515515
O 6.20749092 0.08564186 7.68018293
O 5.40505790 0.47500992 2.65870762
O 7.81287813 2.33552265 5.20253420
O 5.25415229 9.73623514 8.12238121
O 0.05062718 0.80226678 8.22564888
O 8.61849975 12.30509567 6.03375625
O 7.08045959 5.28732681 3.99044919
O 10.20722580 2.90983010 9.81265855
O 5.27394485 4.29650307 0.15353203
O 9.26872635 5.36520767 8.62974906
O 7.74605942 11.46511459 10.45319450
O 1.57427120 7.83993006 5.12988520
O 3.92515754 10.99943733 1.27808475
O 9.26805878 7.55540847 6.03690719
O 5.50302744 8.84544945 4.03462982
O 8.30959892 0.62410737 2.81310082
O 6.48926735 7.86548234 11.93696857
O 10.63743591 0.92496008 1.34506798
O 0.03877258 8.92379046 9.30919719
O 11.05122662 11.37469578 4.67151070
O 12.22942924 8.21250201 12.09095955
O 1.92370796 12.21391677 5.63123035
O 1.67853356 4.38048315 1.34067941
O 7.84722996 8.97174049 9.49085617
O 6.61297655 2.99763775 8.30204201
O 3.92415333 9.79727268 10.46238554
O 1.14248979 1.40928745 0.74532508
O 9.23080635 0.56223965 8.56262970
H 0.10222053 10.38894462 12.24223232
H 4.92026519 1.22903252 4.55379868
H 8.06253814 10.28571749 1.90564728
H 6.93213415 9.25956439 4.99938869
H 1.97722435 5.16996908 5.44279719
H 4.83591604 11.62782949 4.98111915
H 12.25530675 5.27839851 10.87118340
H 11.23793590 8.22105026 1.11899375
H 2.08283520 3.27015686 6.30662156
H 2.10924626 8.31134415 2.37526989
H 9.72893524 6.11680603 11.43872833
H 9.43111801 10.62191772 0.60522556
H 2.84763146 6.51497317 7.57238579
H 5.67473888 3.32422876 1.68597376
H 0.92160988 10.77060318 6.29183626
H 2.61229706 11.68839973 9.68742728
H 12.34168243 11.66876221 3.69000626
H 8.59173583 3.03538227 10.69036949
H 3.08022213 4.58215141 2.43176532
H 3.57557392 1.66809463 10.04052449
H 2.11346054 6.29099273 9.53693008
H 8.33276176 5.63891840 0.94085020
H 10.71067643 4.09852028 4.60575104
H 0.00030040 2.46166086 7.60323524
H 6.56594897 9.21172142 0.71057511
H 4.34541893 6.44027376 5.87294388
H 3.69255543 3.00009155 11.95144540
H 9.37139892 8.38142586 8.84974861
H 6.55668258 6.41460800 7.62239361
H 11.26229668 2.73471069 1.15904808
H 1.74637985 6.14860439 1.25693511
H 6.76977396 1.99660873 11.47391701
H 1.74829495 3.92141533 9.86604929
H 5.07526255 7.01746321 11.85656547
H 11.03419745 7.44893264 3.37820768
H 9.04789925 3.28534293 6.11207247
H 7.09808540 0.41837120 7.46426249
H 5.49734306 1.41744804 2.50455284
H 6.89684629 2.53193283 5.41957664
H 4.63569450 9.74755502 7.44943618
H 11.59644401 0.37688178 8.31938219
H 8.18989563 11.39674949 5.98576355
H 6.39683723 5.66324615 4.62407017
H 10.20612479 3.73844338 9.31345725
H 4.86497259 5.12396670 12.32718754
H 9.60155488 6.28784370 8.46152282
H 8.45696449 11.26888847 11.04459739
H 0.73236370 7.48864746 4.77318048
H 3.55462932 10.28576850 1.82265186
H 8.70297242 8.26987648 5.81429290
H 5.38846254 8.05524635 4.60955000
H 8.25051689 1.10902596 3.63351059
H 7.11313438 7.19972229 11.72471571
H 9.76768493 0.92053348 1.68313694
H 11.55404282 8.62373472 8.99944568
H 10.26661873 11.74421501 5.05238104
H 0.63477706 8.01293040 0.12722015
H 2.72991848 11.73238945 5.46714830
H 1.90165329 3.97206736 0.52706343
H 7.02793598 9.02593088 8.99177099
H 6.14932823 2.15994835 8.20428944
H 3.89183522 8.91080284 10.77260900
H 0.74250329 0.60332584 0.40396881
H 9.51990700 1.37370014 9.01978874
H 11.19515610 10.97677421 11.92511940
H 4.03373718 1.73912621 5.66463280
H 8.85217094 11.41183472 2.52761078
H 8.25446749 10.09360027 4.52471638
H 2.33854866 4.68756104 4.09646511
H 4.73080540 10.13529611 4.67658233
H 11.74054331 4.90698814 12.30865976
H 10.02534867 8.97008181 1.97372627
H 2.26407170 1.88759708 6.96845818
H 2.21139622 9.12845302 3.68127918
H 8.64390182 6.07720852 10.36617374
H 9.74654770 9.54680347 11.97367001
H 2.30607128 6.66783715 6.15816307
H 6.70093250 3.46427393 2.77077198
H 0.44554901 9.76923370 7.33020067
H 1.67094600 10.55072820 9.45517087
H 1.09271813 11.16016769 2.89139080
H 7.97811317 4.20263481 11.50983012
H 4.42209721 4.29737281 2.96859550
H 4.47533179 0.85887146 9.01017237
H 1.78892803 7.67515945 9.30330944
H 7.57826995 5.35464573 2.18173742
H 12.14072088 4.42490578 4.44320678
H 11.25620270 3.48234534 7.27697372
H 5.89275360 10.47700787 1.38994789
H 4.71083641 6.01172161 4.48540306
H 2.29876518 2.23638916 12.07609743
H 9.98085880 7.87823295 7.58480644
H 5.75811386 5.14148760 7.96313715
H 11.44325352 3.98582649 2.04888916
H 2.87650871 6.95731831 0.52766799
H 5.52036238 1.02033233 11.29692650
H 0.82725638 4.19152070 8.63644362
H 3.84758759 6.71649170 10.98264694
H 11.22075367 6.11557960 3.92877221
H 9.44475365 4.53065014 6.77329064
H 5.74000931 0.41199111 6.96434546
H 4.81555748 0.03958988 2.01580906
H 8.03284168 1.46044255 5.54040289
H 5.58500862 10.66004575 8.14066123
H 0.65200812 0.27692735 8.82173038
H 8.90792465 0.09851074 6.92351722
H 7.74566459 4.88684654 4.53009748
H 11.12375403 2.66897202 9.83089662
H 6.13971806 4.53986693 0.43999290
H 8.29578782 5.45709038 8.46167016
H 7.18311310 12.04419899 10.96627796
H 1.30546856 8.59318638 5.67116785
H 3.47409343 10.91630458 0.41280124
H 9.86516190 7.43488121 5.32261466
H 5.32049608 8.56292915 3.19588661
H 7.39807892 0.51731682 2.58871460
H 6.66924667 8.46714783 11.18517006
H 11.13515854 0.55362552 2.06107998
H 0.13311958 8.59091592 10.20614743
H 11.47936535 10.75966740 5.32690191
H 11.93768883 7.31780815 11.78122329
H 1.60443115 0.10706806 4.77256775
H 0.80207444 4.01757431 1.37474012
H 7.92857456 9.88279581 9.83775711
H 6.80325699 3.15124798 9.20449186
H 4.13005734 9.79431915 9.50660777
H 1.24927330 1.21040058 1.68070602
H 8.62349891 0.19529629 9.21489906
192
Energy/monomer =  -0.368079  +-  0.000872212  eV
O 0.40172386 11.57620048 11.53812694
O 5.37441635 1.66210652 5.20635796
O 8.86978244 10.14777828 2.49995995
O 8.10170412 9.67511272 4.95985556
O 1.38561439 4.55222130 4.91545248
O 4.39306927 10.54932726 5.66415786
O 11.68606329 5.66775512 11.69134963
O 10.09585381 7.78535986 1.47829818
O 2.89883113 1.94381904 6.52209282
O 1.58806229 9.61386967 2.57601929
O 8.81814575 6.31376696 11.46609879
O 9.73031616 10.51975345 11.92599678
O 2.56085778 6.46907521 6.80239678
O 5.48243570 2.75948644 2.48832512
O 0.32017136 10.22775841 6.59447050
O 1.94436955 12.00756625 9.51388455
O 0.57785416 11.99986649 3.14751625
O 7.70591354 3.09982276 11.29741860
O 3.79559088 4.75358390 3.24706769
O 4.24311352 1.44548034 9.77123642
O 2.50767327 7.34001159 9.25868129
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