96
lattice vectors: 9.865 0 0 0 9.865 0 0 0 9.865 Energy/monomer =  -0.3513  +-  0.000913858  eV
O 5.07073593 5.98522806 1.99074030
O 6.96930218 3.65419388 7.69751453
O 7.07114363 0.38541618 6.31931973
O 9.21707249 0.60753405 0.85845739
O 2.80207729 8.11080360 8.04087448
O 6.30238819 8.51380348 0.28597444
O 3.06945777 3.75312948 6.44377136
O 4.92952299 5.59797001 7.71687841
O 3.00636864 2.28544617 3.28489971
O 5.43206596 1.29600477 9.01845360
O 5.73688364 2.45922589 3.73790503
O 0.43886620 7.24681759 6.93701649
O 2.97921991 1.60385466 0.31199196
O 6.17979431 9.74389553 2.92950201
O 7.81284142 6.60153103 8.99971962
O 2.49865532 5.32045507 2.67103815
O 7.31650305 6.90478277 3.30298328
O 8.81621552 3.30051851 4.64679909
O 0.19844723 0.21932974 6.09385014
O 2.07528901 3.93826103 9.01441956
O 1.82536161 7.35551262 4.49379349
O 0.24929428 4.54504395 6.72563934
O 8.53362751 5.55051613 1.47352052
O 4.05105782 9.05945301 4.29349422
O 2.91260624 0.95893687 6.15000582
O 3.33805180 8.83594131 1.40738785
O 9.64161205 2.24009204 8.21248245
O 6.24836349 4.95267439 5.06015348
O 5.23794460 8.03899288 6.54741335
O 6.24564791 3.63376021 1.14055872
O 0.66831440 8.69901180 2.04291368
O 0.97948104 6.47605038 0.23600960
H 5.47266340 5.41048479 1.37726617
H 7.76904678 3.41141653 8.15803623
H 6.51683569 0.89463365 5.71413946
H 9.11190128 1.36154389 0.33284441
H 3.63785648 7.76187134 7.74992561
H 6.60682964 8.87906742 1.14078999
H 2.18450260 4.12506390 6.16728687
H 5.66505432 5.16413927 8.15059280
H 2.79496050 3.22795010 3.19227219
H 5.95717478 1.65866745 8.28544903
H 4.76279688 2.33512568 3.59089351
H 1.35015965 7.35265350 7.26723862
H 3.82191563 1.62987852 -0.06028282
H 5.39901018 9.41284370 3.40269041
H 8.57145596 6.90485859 8.46935654
H 2.25583696 5.87605810 1.85574365
H 7.31806421 7.83650684 3.40219688
H 9.30960655 2.96997213 3.91736698
H 1.09746647 0.43695515 5.93445396
H 2.44687462 3.81776476 8.16495132
H 1.50180137 7.42050362 5.36343765
H -0.14175034 4.10964870 5.91322088
H 8.20640278 6.24974823 2.08278370
H 4.50658369 8.61413479 5.01351023
H 3.18501997 0.38297644 6.85079622
H 3.42589712 9.76232147 1.29618788
H 10.44588184 2.42511582 8.71880341
H 6.45660734 5.82238102 4.75356150
H 5.94747353 8.66842175 6.75902081
H 6.10870647 2.99982285 1.90240943
H 1.61453676 8.92202663 1.95631087
H 0.20574865 6.06915855 0.63948917
H 4.29230547 5.50148201 2.38133121
H 7.19632435 3.77704048 6.80754805
H 7.89046621 0.49394438 5.86833906
H 8.61856461 0.00654888 0.42679650
H 3.04515648 8.54183960 8.83652496
H 6.74352312 7.68866539 0.01975211
H 3.05599904 2.81985664 6.20426559
H 4.37021732 4.88033485 7.37394810
H 2.86957741 1.92318964 2.46056271
H 5.76271439 0.39199132 9.23204327
H 5.71681070 3.20236135 4.33737850
H 0.36180931 6.28662968 6.90553951
H 2.50401211 2.41151643 0.03694036
H 6.28733921 10.60690498 3.31242228
H 8.14466572 6.17615747 9.85374928
H 2.32352066 5.87275410 3.53010368
H 6.50129271 6.76037025 2.74671173
H 8.21753120 4.02485323 4.31665134
H 0.17539406 -0.69561619 6.37414455
H 2.02195740 4.90535402 9.15301132
H 1.16098309 7.88878393 3.98919296
H 0.29467010 3.78147531 7.32770681
H 7.86576223 4.90864420 1.61348271
H 3.37354660 8.40744495 4.11785507
H 3.26618695 0.51552308 5.33614063
H 4.20596886 8.52754688 1.06519771
H 9.77668190 1.55341518 7.57285404
H 5.67656326 5.00484085 5.87013102
H 5.56287575 7.19080162 6.80881691
H 5.97900295 3.09268880 0.40766400
H 0.23899707 9.51721478 1.69478559
H 0.85356140 7.25910330 0.75218296
96
Energy/monomer =  -0.372682  +-  0.000905188  eV
O 0.99598312 8.98037910 7.09971857
O 2.83584023 8.14624119 2.79379416
O 7.44755125 4.00212240 3.05812979
O 6.69318008 2.83127117 0.63476378
O 2.53875017 6.67281628 0.04338737
O 3.56731367 3.16994238 8.75746250
O 5.52910519 7.45703411 2.87966156
O 5.03471088 4.88548279 0.98102605
O 7.45297241 0.36042112 1.25968456
O 0.10708714 0.88696474 5.29630041
O 3.50801659 8.00670433 7.78373814
O 5.75835085 3.07541299 7.01463032
O 7.63035583 9.19081306 8.48182869
O 9.39021301 6.57312679 7.66094971
O 5.11198711 2.91504860 4.52843952
O 1.46846485 5.42982960 5.78686810
O 4.85872030 0.22831114 8.89475155
O 7.52069187 9.38043880 5.73971653
O 4.07210255 6.20169544 5.81624413
O 9.27972126 2.03599858 2.77894354
O 8.77698612 3.23934460 8.60967064
O 5.66026974 0.46260318 3.72644806
O 7.38979578 6.90304089 1.02767766
O 3.71224427 5.04548645 3.34909558
O 9.76578808 5.10997248 0.43151379
O 2.64111972 0.88839722 1.06693769
O 1.60039151 3.34958124 1.78278542
O 0.72317773 6.45176601 3.11907101
O 8.02612495 6.73767233 4.71898317
O 1.12208116 2.92760515 7.13467598
O 6.87548923 5.69819403 6.85566950
O 0.52914715 0.54003066 9.42149067
H 0.68823242 9.61755371 6.44395351
H 2.49255991 7.90889549 1.94481909
H 6.96028423 3.60647273 3.74070406
H 7.22695589 2.98994660 -0.13565736
H 2.86414814 7.07336903 -0.76621926
H 3.53776312 2.26561451 9.05669689
H 4.58059072 7.48009872 2.83962035
H 5.53951788 4.11309242 0.75610435
H 8.23686504 0.71759850 1.67532158
H 0.01667881 1.10587704 4.39762402
H 2.57442808 8.36223984 7.68652916
H 6.32032776 2.46460319 7.43225288
H 7.57286119 8.79241276 7.60502911
H 10.03370667 6.20611238 7.06885433
H 5.19486475 2.92938828 5.52630234
H 2.27202702 5.94095516 5.83976984
H 4.34787703 0.36269873 9.67908764
H 7.77064276 8.50714397 5.48193932
H 4.93924522 6.08654976 6.16688728
H 8.76049232 2.77089882 2.94692874
H 9.09155941 4.05880260 9.05579281
H 6.27688789 0.20187718 4.39279699
H 7.54561281 7.71044588 0.53429693
H 4.21017504 5.05198288 2.52014494
H 8.93638897 5.50607061 0.67108345
H 2.52187014 1.78627872 1.27686894
H 1.13480449 3.92138648 1.18239212
H 1.47690320 7.03902006 3.14362335
H 8.68573761 6.32558060 4.18181610
H 1.20101953 3.68846655 6.56796551
H 7.15373850 5.99305820 5.97323799
H 0.37792140 0.05309327 8.61239624
H 0.39243603 8.22785187 7.23379517
H 2.84161043 9.08782101 2.82308984
H 7.10951996 3.69683647 2.26979971
H 6.88860607 1.92994094 0.98774821
H 3.33393621 6.21117353 0.35191825
H 4.07278252 3.72746634 9.37452507
H 5.62194729 8.22490311 3.37067652
H 5.66400099 5.61815691 0.87200171
H 7.75508308 0.17543732 0.38630581
H 0.66012001 1.59919059 5.56325626
H 3.65280294 7.48487473 6.99172497
H 4.94872618 3.14107919 7.55542374
H 6.74774456 9.41631699 8.63032341
H 8.58114052 6.27604771 7.33198357
H 5.31478119 2.05774784 4.14430523
H 1.19258785 5.77436829 4.94209671
H 4.49708319 -0.50868827 8.45576763
H 8.27215767 9.97738361 5.65826178
H 3.99466634 5.86720324 4.90265608
H 10.09462833 2.36984420 2.41945219
H 9.38361835 3.14128399 7.91649342
H 6.14810944 0.60703695 2.95768666
H 7.00621939 7.10256863 1.90132523
H 3.98365188 4.22784948 3.82574821
H 10.15878296 5.66539335 -0.23021412
H 1.82240915 0.66808414 0.55835605
H 1.82933366 3.90892816 2.52356195
H 0.42170367 6.48168373 2.25652313
H 7.36277628 6.91903400 4.04822254
H 1.85609877 3.02325201 7.72368622
H 6.61354160 4.82478571 6.71640348
H 0.34695399 1.42279971 9.11540508
96
Energy/monomer =  -0.364002  +-  0.000796826  eV
O 3.94374800 1.64171553 9.16140366
O 8.60598946 9.78409386 2.43229055
O 5.88397503 2.60771799 7.61208153
O 0.04575116 4.07874823 7.00724697
O 5.91042614 9.84183884 0.00514695
O 3.41562510 2.81617355 4.84431553
O 3.22463989 4.24927235 7.20336676
O 5.01006699 6.79157639 3.42789125
O 0.26864761 2.14611077 9.26174641
O 7.59543514 0.80579430 6.31487274
O 0.07999134 3.40939856 2.35131764
O 8.52856827 7.52050161 8.95106506
O 1.49310589 6.18111563 5.43806648
O 6.51093864 2.22925615 2.69657135
O 8.05756950 6.34764767 5.40159130
O 4.13241100 6.85723400 6.12708187
O 0.08553959 9.73712349 7.69846249
O 4.26543713 9.31378078 2.36993837
O 1.82579195 0.91557407 5.90413570
O 7.50895309 2.25983691 9.75025558
O 5.74717522 7.27649832 8.48163319
O 4.95826435 0.53659481 4.89718962
O 4.41879654 4.03012514 2.54610991
O 9.36602974 2.34021568 4.77933502
O 7.59112740 7.15752411 2.68676281
O 8.56229877 5.52886486 0.73488134
O 3.65107822 9.38249588 7.11146736
O 4.10931253 4.70917225 9.71045876
O 1.56824434 9.28458405 3.32157946
O 1.66028094 5.92222309 9.78184891
O 2.24254656 6.47398758 2.67728615
O 7.39442921 5.01693153 7.61950493
H 4.39728737 2.22521853 8.56660843
H 8.00144100 10.39498138 2.76016855
H 6.28117371 3.43500614 7.43037987
H -0.78634930 4.40889263 7.16299438
H 5.24679995 10.54807663 -0.07778422
H 4.05465508 2.06299210 4.96102667
H 3.16969490 3.66960144 6.42283535
H 4.58237791 7.47026539 2.98154211
H 0.34316087 1.23997974 8.99170303
H 8.18175793 1.33500445 5.72595787
H 0.37220383 2.99998856 1.57834947
H 7.69984245 7.88640594 8.70092010
H 1.34434605 5.39153004 5.90203714
H 5.71121407 2.72925758 2.65757704
H 9.03306866 6.42041302 5.26395702
H 4.70522118 6.82181931 5.32027721
H 0.65756530 10.05802917 7.02636957
H 4.78845024 9.85206413 1.76196098
H 2.08958721 1.78417301 5.63005447
H 7.18394089 2.44517326 10.63300610
H 5.16503525 7.39637852 7.72117329
H 4.79298973 0.12311359 5.81614637
H 4.76733589 4.86976337 2.90099096
H 9.62635803 2.71560478 3.90309811
H 8.21912670 6.76031017 2.06800461
H 8.65799427 6.32723045 0.12508811
H 3.45964217 8.48309994 6.76627350
H 3.70795417 4.29854250 8.88671207
H 1.63036609 8.32968330 3.17926335
H 0.90780789 5.41202497 10.11280060
H 2.03492355 6.37734127 1.71356678
H 7.09644032 5.86045885 8.03353882
H 3.63965607 0.85944808 8.72007370
H 9.40210629 9.83552361 2.91899896
H 6.31664944 2.36589527 8.42357349
H 0.61711830 4.38774776 7.68083811
H 6.65669155 10.41389561 0.06991183
H 3.55850077 3.17256927 3.96223307
H 3.67995262 5.07697392 6.94987679
H 5.92231464 6.90001297 3.01263785
H 0.41164941 2.66279292 8.49557114
H 6.90066242 1.43296802 6.61457062
H -0.50061131 4.12743711 2.15940571
H 9.13529301 8.11368656 8.60824585
H 1.85737896 6.02276087 4.58407736
H 6.96403074 2.53523302 3.43735361
H 7.63959026 6.65317106 4.63059139
H 3.21943665 6.71549702 5.79703617
H -0.81614125 9.72353840 7.31724548
H 4.25373459 9.65780258 3.28495026
H 1.79799044 0.33555698 5.13441896
H 8.50509071 2.23587728 9.72275162
H 5.66736984 8.20036983 8.80185318
H 5.85405064 0.32858640 4.78891182
H 4.43296242 4.01733923 1.57012975
H 9.66669750 3.00247097 5.36320591
H 7.76457357 8.11943436 2.55046368
H 8.34588146 4.77343082 0.15375133
H 3.00376987 10.05013847 6.73782253
H 4.65865278 5.33647203 9.30597878
H 2.19159102 9.57138729 2.65382195
H 2.46997428 5.39411354 9.84130669
H 3.06455421 5.98935413 2.79528570
H 7.50978994 5.38027430 6.73120594
96
Energy/monomer =  -0.369564  +-  0.00075334  eV
O 1.27392638 1.65808332 3.55392504
O 8.46279335 4.85288954 1.39097369
O 2.36671066 5.45733833 1.11128998
O 1.81131446 6.44684839 8.54271317
O 8.80356789 0.01502419 3.07524991
O 8.76654816 5.98895550 4.08264303
O 0.95412731 3.19722748 1.04083824
O 7.28217983 2.28799105 8.81959534
O 3.62270117 2.21118021 9.80743217
O 5.70555019 9.39296532 5.53166485
O 7.82058334 1.91435575 5.96893167
O 9.81165218 0.67948055 9.49883461
O 3.64615059 2.40877771 6.27628708
O 6.45400381 4.78831482 6.98589325
O 5.26122189 0.03952330 2.82412624
O 0.87849998 7.38064098 2.38560343
O 1.24382961 8.85351467 7.72545433
O 9.13087273 8.45801735 5.55276823
O 8.72304058 6.12563610 8.59169102
O 9.75700188 3.58217430 4.98968887
O 3.00814867 9.58356762 5.91644764
O 5.96822834 6.72857523 4.54409647
O 5.95054865 3.42538691 4.77809286
O 6.56054068 2.87813854 2.19320488
O 4.97162008 6.37690401 1.78018761
O 2.27711105 9.44683456 1.61019349
O 2.49459004 7.14299917 4.86146450
O 4.00050879 9.50264645 9.62943554
O 5.52390337 4.54758072 9.57279015
O 2.01701474 4.67949867 6.34941864
O 6.73647499 8.01568413 0.41209072
O 6.35364151 9.80941486 8.37542057
H 1.45949459 2.11533689 2.73511410
H 8.28108597 5.14717102 2.30884600
H 3.24776602 5.81881809 1.36067200
H 1.84102535 7.39732647 8.28854465
H 9.60258675 0.50547409 2.96798491
H 7.86884403 6.23435211 4.35270357
H 1.53432846 3.93842602 1.01177025
H 8.17135715 2.25662041 9.08375263
H 2.87556767 2.69751596 10.15205383
H 4.77420616 9.36232567 5.88294029
H 7.84158707 0.98333549 6.11234665
H 9.73438358 0.13543034 10.26346684
H 3.71385574 2.33292961 7.22303677
H 6.16127110 4.68905258 7.91417122
H 5.87048817 -0.04676361 2.11634827
H 1.08956909 6.63477993 1.83903801
H 0.88098317 9.52381325 8.31445503
H 9.15599442 7.53800964 5.29573965
H 8.57941914 5.57679653 9.38617516
H 10.46953201 2.98822284 4.56161833
H 2.84341717 8.86221504 5.31848383
H 5.92994595 7.56972647 5.04192638
H 6.16755247 4.04076052 5.45831251
H 6.88514614 1.98181772 2.38135052
H 5.38348961 7.11244678 1.34748554
H 2.95236063 9.35055733 0.83199304
H 2.45691729 6.21236038 5.03617096
H 4.73948193 9.48234940 8.98106289
H 6.28135920 4.07796192 9.93226814
H 1.26494503 4.44358826 5.68815041
H 6.66824627 8.71454811 -0.26470956
H 6.43782520 10.77719975 8.54500008
H 1.75459242 0.80909890 3.43497014
H 7.94124746 4.02564669 1.45400739
H 2.21671820 5.84819221 0.21240234
H 2.15117598 5.81516361 7.91376352
H 8.77166653 -0.54370689 2.35951281
H 8.97873116 5.13349342 4.49065828
H 0.18411255 3.66157532 1.29542732
H 7.43331528 2.61322021 7.88908672
H 4.38376999 2.79371238 10.02388096
H 5.55734444 9.57802677 4.53972340
H 7.08056259 2.12305260 5.41349363
H 10.45204926 1.34083271 9.79201412
H 3.35891533 1.55820417 5.85103893
H 7.26396322 5.28151608 7.01906013
H 4.44963884 -0.08999281 2.34129810
H 0.26127625 6.97964191 3.03960419
H 0.55012470 8.50627518 7.14925098
H 9.06165123 8.98359871 4.77457094
H 9.65226746 6.40773773 8.66280651
H 9.11428642 2.92184353 5.21763134
H 2.46855569 9.35033035 6.69089460
H 5.69971180 5.99784851 5.11904335
H 5.10485363 3.01769352 5.15352392
H 6.38247252 3.22405720 3.08261013
H 5.29469967 6.40522051 2.70583725
H 1.96659946 8.54686928 1.52534842
H 2.15336013 7.27672100 4.02500248
H 3.91212034 10.46137428 9.60484028
H 5.28173351 5.07273483 10.29537010
H 2.60360765 3.99129009 6.13620090
H 7.41541958 7.44483519 0.10472257
H 6.39905834 9.70274544 7.45837641
96
Energy/monomer =  -0.372735  +-  0.000861145  eV
O 4.66189814 6.40408897 6.66030788
O 9.65748692 0.19734477 7.52384520
O 2.12813616 1.99067509 6.40193081
O 8.86587524 8.10509300 5.85062885
O 6.93396091 2.88240242 3.59028649
O 4.18581724 1.45641327 8.32752323
O 3.33654499 8.96231461 9.26750755
O 4.69864607 4.14349604 3.41245985
O 2.36491036 4.95819139 9.64436626
O 6.55555820 0.10913941 7.10586357
O 0.23460388 1.90577376 0.69896030
O 7.78883171 2.65921974 7.56169128
O 5.47430801 1.00263023 4.94305229
O 0.58124882 3.22701645 8.23497295
O 2.44139862 0.81108475 3.94404602
O 6.32184792 6.25607491 1.78066874
O 0.52469093 8.86454964 9.86166000
O 9.23511314 4.38278389 4.67207909
O 2.86733150 8.45726681 6.42175293
O 1.17039680 6.33959150 4.94153309
O 6.94179773 5.14070892 6.80635738
O 8.43536568 8.00692844 1.70658422
O 2.91677094 4.41758537 5.62159300
O 4.59521723 6.36343861 9.38935280
O 3.07404804 3.03172493 1.44180679
O 8.30325222 9.68476105 3.71638608
O 1.30490160 6.30205154 1.96310186
O 5.21289921 0.84119129 1.94126427
O 0.21993542 1.97886753 3.42127562
O 3.31014347 8.32414913 2.40827274
O 6.32636166 2.73454165 0.27027953
O 7.46090841 7.56516933 8.25871754
H 4.90075064 6.35275936 7.56617975
H 9.25726700 -0.50721824 7.00549841
H 2.75896788 1.82308447 7.09816742
H 8.46896076 8.74929047 5.27325201
H 7.60786486 3.54372215 3.79805613
H 4.95922995 1.04428482 7.96036530
H 3.71885872 9.82826805 9.06043911
H 5.49697399 3.66539335 3.55250025
H 1.86417913 5.20698500 10.40421295
H 6.14942265 0.39269891 6.25791454
H 0.06163311 1.86354649 1.64238262
H 8.73094463 2.60854244 7.62287331
H 4.75504494 0.91085529 4.35960770
H 0.31112179 2.75064468 9.03440571
H 2.46807337 1.01755333 4.84869671
H 5.63379097 6.35362148 1.12660134
H -0.28701976 8.46070099 10.31424618
H 8.75238419 4.51715851 5.48822737
H 3.45124888 7.71482754 6.28191853
H 0.69006443 7.18047476 5.10403395
H 6.15688038 5.48566961 6.41828299
H 7.84014511 7.36292124 2.03011322
H 3.54612923 4.41494083 4.89888477
H 3.83141351 5.75760937 9.34815979
H 2.87014294 3.65774727 0.75290489
H 7.43844748 10.01642609 3.86063457
H 0.47299758 6.69577646 1.73661804
H 5.70378923 1.49139309 1.43967927
H 1.13087368 1.57092476 3.44909954
H 4.12543011 8.59350872 2.78346062
H 6.94626999 2.62255430 -0.41316843
H 7.32366610 7.61807203 9.22895432
H 4.18782806 5.61129045 6.39669657
H 10.41284370 0.41684318 7.01944017
H 2.46576023 2.78994226 6.01462936
H 8.14850807 7.65512466 6.33152533
H 7.38604641 2.55262566 2.84743261
H 4.55615282 2.22228718 8.78427315
H 2.36754131 8.98063469 9.44417477
H 4.10103798 3.86597061 2.72783899
H 1.85058463 4.36658382 9.09731770
H 7.32290554 0.64637125 7.22478485
H 0.43149853 0.95550942 0.51843452
H 7.44594860 3.44294071 7.17024040
H 5.90952301 1.84008217 4.67193699
H 1.07810628 2.68202019 7.66401482
H 2.36154652 -0.10884094 3.84265518
H 5.87066460 5.94517803 2.62432957
H 0.22475028 9.05986595 8.95122337
H 9.86445999 5.11931992 4.56451941
H 2.99817967 8.60779381 7.30081177
H 1.22241497 6.23649454 3.97233009
H 7.20173359 5.86294985 7.40066433
H 8.31393433 8.74257660 2.30930042
H 2.25817370 5.12346077 5.43841267
H 4.11682034 7.19132900 9.34621334
H 2.26730537 2.54022765 1.40166855
H 8.84482670 10.42278862 3.83600163
H 2.00125933 6.94588900 1.97996807
H 4.40990257 1.25090313 2.06824827
H 0.14835072 2.76371002 3.96248436
H 3.30400276 8.79090691 1.52369869
H 6.16671944 3.66387296 0.35044175
H 7.11144495 8.43763447 7.93996096
96
Energy/monomer =  -0.329858  +-  0.000796264  eV
O 3.42467189 7.97934628 1.23377228
O 2.89730883 5.11305428 1.83962154
O 9.16714859 6.93386412 4.89866447
O 9.50538635 0.17017166 5.36980391
O 3.68296766 6.59700871 4.87912130
O 2.50672030 2.17960453 8.69930649
O 1.85120869 8.62803078 5.61514807
O 5.35279846 3.97056961 8.79708004
O 0.69967961 9.29907703 2.29383612
O 4.36600065 9.60787296 8.49501228
O 7.70386124 6.57568550 2.01692581
O 2.32960033 6.15130234 7.65705967
O 4.32453918 3.87511253 6.16317177
O 5.41472864 9.28653908 6.04170418
O 1.42237759 4.80561924 5.38808441
O 7.76103973 2.25274849 6.57103252
O 8.52882385 5.24316788 7.04450178
O 4.95288372 6.89043903 8.08139133
O 6.85886478 0.99633431 4.17636967
O 6.52739334 3.73530698 4.25681734
O 9.76383495 7.62883997 7.56722879
O 8.79960251 8.45968056 0.15265931
O 2.70096874 1.42175102 1.67316914
O 1.56182921 4.49558830 9.40915012
O 6.88317013 1.67370117 9.26127815
O 5.44258499 0.97668552 1.70471287
O 5.61606884 4.40213966 1.56275368
O 9.00311565 3.28100109 0.14752199
O 6.33168030 7.19486380 4.39326382
O 2.65719032 1.51502573 5.92650127
O 8.80600834 4.01026678 2.73153019
O 0.45987096 2.47581387 4.20431328
H 3.38942146 7.82857990 0.28066730
H 3.79878783 4.79473209 1.78681755
H 9.35497665 7.45636129 5.66667938
H 10.37022209 -0.39771166 5.47481585
H 4.07433844 5.91373444 5.41408730
H 2.21750617 2.06489086 9.60042667
H 2.46707535 7.89343834 5.50337315
H 6.12312937 3.35682392 8.73850155
H 0.04752439 9.13582039 1.63849831
H 4.61245871 8.74196720 8.25252819
H 7.23752975 7.09749413 2.65824699
H 2.23905802 5.60359287 8.49890518
H 5.12390900 3.90309143 5.64288521
H 4.86724758 9.64238167 6.73733902
H 0.95804405 5.67280149 5.35891342
H 7.27875137 2.62086487 5.85251856
H 9.10989380 4.58648348 7.37085915
H 4.08588028 6.58279991 7.79441738
H 7.44536495 0.25401223 4.09040928
H 6.13280296 4.03530264 3.44279933
H 9.25671673 6.83214378 7.38205290
H 9.38073540 8.14014530 -0.51846993
H 2.36194253 2.24543762 2.00949502
H 2.15546322 4.67934132 10.16781712
H 7.64012432 2.14087844 9.56171608
H 6.06108761 1.16779995 0.86654949
H 6.29704142 5.06893587 1.54918575
H 9.74755001 3.78314209 -0.12238900
H 6.07840824 7.87955618 5.05277538
H 1.71907520 1.67407143 5.52148151
H 7.98296261 3.80989718 3.20207119
H 0.91021812 3.25221729 4.62282085
H 4.33448553 8.04791451 1.40209866
H 3.05172610 6.05078411 1.96061230
H 9.38727760 7.51710033 4.16379547
H 9.76785851 0.92842627 4.81866741
H 4.36697865 7.00215435 4.39721346
H 3.47111940 2.04114723 8.63535500
H 2.35659599 9.41394234 5.74256134
H 4.97738171 3.88603115 7.91746902
H 1.41513562 8.64681053 2.24151516
H 3.49414301 9.60199642 8.93563461
H 8.16450310 7.16399479 1.38146210
H 2.12506104 5.42601585 7.04703617
H 3.84429932 3.10543156 5.86692905
H 5.85651827 10.02978516 5.58200359
H 2.18095493 4.93493080 4.89715290
H 8.29363060 1.53948593 6.24938107
H 8.75782394 5.25111341 6.08390570
H 5.41055202 6.07783318 8.07436657
H 6.37408447 1.04854286 3.32588768
H 6.58651352 2.82170630 4.04295444
H 10.66383553 7.34073448 7.64947510
H 8.09446716 8.93861389 -0.33855277
H 1.95466554 0.79277706 1.85851860
H 1.89199114 3.77179432 8.94717121
H 6.97270870 1.65997398 8.24086571
H 4.53203869 1.37302685 1.55311489
H 5.63030672 4.12493372 0.62971687
H 8.93912888 3.46593857 1.08991289
H 7.16707802 6.86666298 4.66529989
H 2.58918381 1.75996101 6.87620544
H 8.80025196 4.95516157 2.52533484
H -0.20233074 2.85299873 3.57130718
96
Energy/monomer =  -0.373625  +-  0.000709656  eV
O 5.26290226 4.10257530 5.68385506
O 0.81222475 0.78579903 4.57730007
O 8.38438892 8.62761784 5.63336945
O 9.72585297 1.76647341 1.52046585
O 2.96671677 5.21759510 6.05309677
O 6.47731352 0.54756355 9.34336090
O 6.27126503 5.74320793 3.82629251
O 3.38498449 7.55866146 1.82948112
O 5.86657810 8.37470055 4.34765244
O 7.32665253 1.89669883 3.28956056
O 2.11079216 7.48832130 7.92692137
O 9.45919037 6.00096226 1.67952430
O 4.62285805 4.15483952 9.19225311
O 4.89190769 1.54870415 4.78481865
O 2.14685392 2.83911800 9.08817482
O 1.02436447 5.55934525 9.37112999
O 9.45204258 8.97097778 2.55914116
O 6.92216492 4.64570427 7.73149681
O 1.82237530 5.77886248 3.35977697
O 0.42234802 4.53347397 5.82559681
O 3.11403704 9.40724277 3.99435854
O 0.63057518 1.70523500 7.01020098
O 2.33972216 2.79324150 2.62415838
O 3.03670359 9.48518753 9.49292564
O 5.75873756 6.30204630 1.01795959
O 8.47374821 4.23794651 3.46887493
O 6.85812664 8.85512257 1.59412956
O 8.95591164 6.38191032 7.30410147
O 4.59701920 9.72085285 6.98027325
O 4.93791580 2.47461772 1.45249367
O 8.50258255 2.38535476 8.94719982
O 1.29455686 7.80295753 5.25481033
H 4.32368994 4.48743105 5.85024261
H 0.97567552 1.13124371 5.45583534
H 8.65543461 9.40892982 6.17657089
H 10.55811691 2.25478959 1.61581326
H 2.97623253 5.59602737 6.93339157
H 5.87079382 1.12920284 9.83163452
H 5.95720768 6.66333771 3.98537540
H 4.28995752 7.20258904 1.73327827
H 6.71484661 8.38423824 4.87995720
H 6.63446522 1.66893935 3.92388439
H 1.63617897 6.79747581 8.45900345
H 8.94501781 5.32744980 2.13311625
H 4.97861671 4.94099045 9.59226608
H 5.19075823 2.39219666 5.03620148
H 2.99552202 3.19955635 8.96550751
H 0.59757042 5.69563389 10.22723389
H 9.71595573 9.28583622 3.47559357
H 7.65347481 5.27110195 7.68616295
H 1.83386040 6.16941309 4.23819160
H -0.06964493 4.22928953 5.11828995
H 3.42564797 8.74264622 3.36132884
H -0.03522682 1.55978572 7.71391916
H 1.80343878 2.52825308 3.37558079
H 3.36370373 9.05877876 10.32120991
H 6.40545559 6.96163559 0.90757370
H 7.97325897 3.39223862 3.39718819
H 7.75289345 9.08157063 1.94492674
H 9.16362000 5.90258598 6.49754620
H 3.93942451 9.75463295 7.66957092
H 4.57268333 3.08760548 0.78061581
H 9.05985260 2.33526802 9.74306202
H 0.40876383 8.16851902 5.13872814
H 5.85341835 4.32995987 6.41179085
H 1.62426114 0.39914894 4.30064201
H 8.37151051 7.92575312 6.34323978
H 9.33548737 1.69888246 2.35837936
H 2.04876518 5.11684227 5.73185587
H 6.71181774 -0.07982349 10.07189751
H 5.86381054 5.19137239 4.56901884
H 2.89829540 6.84347057 2.16707993
H 5.19654131 8.62923813 4.97672081
H 6.69849253 2.32262921 2.72814465
H 1.71138763 7.62564468 7.00686502
H 9.07463646 6.82663536 2.01673818
H 5.36457634 3.99918842 8.63247871
H 4.72358370 1.07846642 5.60718918
H 2.12305212 1.93777752 9.49208927
H 1.19883728 4.59487152 9.33049297
H 10.02136993 9.38741970 1.98855782
H 7.40580940 3.93319416 8.17425728
H 1.02325916 6.13633871 2.96972275
H 0.32596207 3.81589484 6.49306345
H 3.79151344 10.07621098 4.18556452
H 1.39744377 2.13058877 7.46177673
H 2.58078098 3.67873287 2.95283699
H 2.84498787 8.69985390 8.92976093
H 6.01073456 6.07027435 1.92154312
H 7.75983572 4.73624992 3.86948681
H 6.25459290 8.81517315 2.36184645
H 9.60961437 6.18704987 8.00501347
H 5.38998318 9.39839745 7.35002041
H 4.18242168 2.32547474 1.95711708
H 7.90287304 1.63161349 9.01256466
H 1.90013874 8.32997608 4.78577232
96
Energy/monomer =  -0.371498  +-  0.000927011  eV
O 6.14492846 7.34165955 6.24255371
O 8.67823410 8.74871349 1.64595604
O 0.77719468 1.87327051 8.54322338
O 5.93870735 4.81694174 7.43220329
O 6.93077230 6.19338417 3.95246196
O 8.63794994 9.74444485 7.52402115
O 4.06012440 6.76696587 0.39968470
O 0.01551628 1.52361584 1.16199875
O 7.63338470 3.48314857 5.70384836
O 2.79502630 4.47920179 1.66863525
O 0.54298973 6.93140221 3.27662849
O 7.16936874 6.51221657 1.10151875
O 5.91968155 1.78519535 4.48134518
O 2.06932330 9.10313034 7.36826420
O 0.01190376 5.33352566 1.10263729
O 1.65479469 2.07166576 3.35586929
O 4.70679474 4.55615187 3.74360585
O 4.57611561 8.41480732 8.02260494
O 3.84602451 2.27840400 0.53195858
O 6.20073891 0.51378554 7.14920425
O 6.48326492 2.03536129 9.50312138
O 1.89003754 5.12966061 6.60846806
O 3.85734963 0.59479046 2.66857624
O 1.40271664 8.82254982 0.09197528
O 7.33013058 1.13869476 2.13249207
O 0.35125032 4.07648945 4.75955582
O 0.05469673 7.87043190 5.79243231
O 3.81800628 6.60213661 5.27909470
O 8.50208092 3.44651699 8.37526798
O 3.28218651 7.72100163 2.87476444
O 9.66217041 5.80996227 7.84817696
O 3.00050545 2.39779806 7.24758530
H 6.33384943 6.49504089 6.64656258
H 9.00946140 8.24594975 2.39396667
H 1.68580437 2.06432295 8.25829601
H 6.24531031 4.32273722 6.63455963
H 6.76587486 6.66598606 4.71861506
H 9.41550827 10.11748219 7.88510132
H 3.84552002 7.12941980 1.30827904
H 0.04996777 0.55138111 1.07200718
H 8.54081535 3.79827023 5.40513849
H 3.07135201 3.66667056 1.24376512
H 0.20758629 7.33361816 4.10571194
H 6.31412220 6.79743767 0.76069659
H 6.32387543 1.48871613 3.67140198
H 1.99180639 10.07476997 7.37613010
H 0.12583923 6.13015079 1.71841240
H 1.14637375 2.10816240 2.55884838
H 4.94409561 3.72270751 4.11466646
H 3.76136494 8.78262424 7.69456005
H 3.86852455 1.62375760 1.28019142
H 7.04697609 0.07104295 7.12114716
H 6.42296314 1.46218204 8.69347095
H 1.19199944 5.64922571 7.04688072
H 3.06218147 1.01560593 3.02952170
H 2.23894548 8.38172340 0.24214531
H 6.74637508 1.44631004 1.40477562
H 1.11768508 4.33998680 5.36428356
H 0.87068635 8.26173306 6.06471252
H 4.66622972 6.87800026 5.65725517
H 8.06233215 3.30066586 7.51925850
H 3.44199848 8.65946579 2.76256847
H 9.16652107 4.97510767 7.89218760
H 3.97072601 2.60069323 7.13146019
H 5.50758266 7.85108042 6.74375153
H 8.38728809 8.07123852 1.01079082
H 0.73592013 1.89472723 9.55093193
H 6.24610472 4.12352037 8.05185890
H 6.18849611 5.59880161 3.83992529
H 8.91890144 9.17641830 6.79764175
H 3.84164047 5.88606930 0.52454090
H -0.79777813 1.69934464 1.58720398
H 7.40254879 2.73744583 5.09497213
H 1.84813499 4.56252241 1.47511578
H 1.53777885 7.14581299 3.33839869
H 7.09379101 6.52495193 2.05546188
H 6.11545181 1.18142605 5.19311619
H 1.96445155 8.77774620 8.29256916
H -0.99536705 5.28128004 1.05613708
H 1.30070686 2.75249434 3.98326635
H 4.05323792 4.42741108 3.05161333
H 4.50353718 7.98605824 8.88556099
H 4.71231556 2.26720572 0.07989120
H 5.67221069 -0.18572111 7.55705786
H 7.29448795 2.51979637 9.46373653
H 2.48085403 5.80305481 6.21942425
H 4.53230667 0.78659344 3.34455776
H 0.98282146 8.65637684 0.92668402
H 7.72520924 0.33096504 1.95579910
H 0.34628040 4.72045517 4.08671284
H -0.07883433 7.17746973 6.41967392
H 4.06215954 5.83321571 4.77438307
H 9.27273750 2.96891022 8.42612743
H 3.73689079 7.41263294 3.62513733
H 9.96041203 5.87219334 8.79150009
H 2.64997792 3.28088808 7.08424187
96
Energy/monomer =  -0.36378  +-  0.000802918  eV
O 9.27746296 8.74703979 1.75051212
O 0.37165546 2.46468568 8.77923203
O 8.39006042 0.87259674 7.13841534
O 5.67123842 5.97350454 3.10782242
O 5.30523157 4.44654655 9.08716774
O 1.01251793 0.77083015 0.78457451
O 0.80670929 0.55302405 5.29678535
O 7.42601681 5.13367176 0.78488922
O 1.82653177 7.02748203 7.45395231
O 2.87343788 8.13203812 5.28456211
O 3.93504333 7.95796394 2.63615727
O 4.25955677 3.43636322 1.64103603
O 1.27774811 4.33727169 1.67820740
O 6.63915205 8.13867569 7.93581772
O 1.31913662 5.86502647 4.39927769
O 2.74514389 1.44012928 6.97735691
O 6.71861315 6.82370901 5.58595276
O 4.36747932 7.12373257 9.40983772
O 4.82442093 0.15396895 5.89215946
O 8.87027740 4.59516382 8.10737514
O 3.50502300 9.84209824 9.36271954
O 1.56289673 7.02329397 1.40834975
O 6.65397882 0.87720203 4.24962473
O 2.73879337 3.39942789 4.16568756
O 0.46362019 2.10671043 3.18076897
O 6.89250422 7.63817787 0.83065605
O 8.74866581 4.65478039 5.48500204
O 8.34870911 8.54286194 4.28444195
O 7.40975761 3.49031544 3.35771751
O 2.45128918 3.90236521 8.11797428
O 6.22754478 2.66346025 7.03812981
O 4.77650595 0.67388338 2.30511761
H 8.60409355 8.33110523 1.11425495
H 0.57570267 1.95090020 9.56859684
H 8.94661140 1.37347889 7.70067978
H 6.19083405 6.11710787 3.93368530
H 4.95070219 4.01987362 9.84276772
H 1.86507320 0.42290401 0.48954105
H 0.60938072 1.06924248 4.52928686
H 7.74506569 4.53750801 1.44466686
H 2.47896719 7.23400688 8.13630676
H 2.18159723 8.79446888 5.28030968
H 4.54126167 7.20607328 2.68008280
H 4.40682030 2.52308083 1.75671768
H 2.11178970 3.95378971 1.42382622
H 6.53161335 7.79013252 7.03796291
H 1.52158356 5.57796860 3.50763893
H 2.63244629 0.84344101 7.75992298
H 7.19859648 6.07173109 5.84174013
H 4.63167667 6.26768112 9.06811237
H 4.21429443 0.83312935 6.02885437
H 9.44908714 3.82091522 8.40022182
H 4.29381943 10.39153957 9.13604069
H 1.43918991 6.02874279 1.40900350
H 6.02582073 0.55939484 4.98129416
H 1.96558094 2.94682312 3.86510372
H -0.42374802 2.24586344 3.37320328
H 7.19285965 6.69638252 0.75298309
H 9.56192493 5.08624315 5.18984890
H 9.06081295 8.40459824 4.86074972
H 7.04312325 2.60743427 3.56669617
H 2.70077705 3.09777308 7.56827021
H 6.92852688 2.01958704 6.96828175
H 4.55419445 -0.26075158 2.21250248
H 10.04599380 8.12075615 1.70271492
H 1.13788033 3.01130652 8.58748436
H 8.32001972 0.01771832 7.56772232
H 6.23814011 5.43269587 2.64268112
H 5.59747934 3.78452301 8.43833256
H 0.35690689 0.04381561 0.82412243
H 0.05421448 0.61769217 5.95020485
H 6.69831085 4.72962475 0.33462048
H 1.44707441 6.20454788 7.73320293
H 2.50668812 7.58138609 6.00840282
H 3.83732414 8.23904324 3.53701615
H 3.99982452 3.69865990 2.51745224
H 0.81787491 3.65035248 2.13273048
H 5.85717773 7.67510223 8.41733551
H 1.99028397 6.56655312 4.53280544
H 2.00131989 1.19442844 6.35916901
H 7.18117428 7.30197287 4.94176388
H 4.63207626 6.94684315 10.28221321
H 4.30127144 -0.63087302 5.70655441
H 8.57642174 5.02261925 8.90192604
H 3.78203773 9.00584316 9.67770767
H 2.47394180 7.12710714 1.72255063
H 7.34516573 0.21678066 4.19611835
H 2.36081076 4.15790176 4.58122444
H 0.54593563 1.49877453 2.41677094
H 6.78987503 7.99937439 -0.03538132
H 8.85005856 4.47968102 6.44802856
H 8.65022469 8.58427429 3.35595036
H 7.64576912 3.87135506 4.24357128
H 3.13550949 4.30846548 8.57441807
H 5.97123528 2.94729137 6.15395880
H 5.48829079 0.76183993 2.91918945
96
Energy/monomer =  -0.38271  +-  0.000919454  eV
O 9.10382175 3.66741037 0.19520187
O 8.12444496 1.21469283 9.03545666
O 7.79321671 7.28240299 2.79143810
O 8.88186836 9.84279060 1.91736603
O 5.71256542 1.97128677 7.98148155
O 6.10982704 1.50057888 3.64471149
O 9.81717873 5.40261507 3.46903467
O 6.03149414 4.46343994 0.67518234
O 3.49239922 7.53957939 7.87763262
O 4.57968807 0.17136955 5.61491966
O 9.42641068 1.47534370 6.10509443
O 0.31924725 6.15219307 8.94858456
O 6.18501282 7.94389153 5.01602364
O 3.20293808 3.12736511 8.80082512
O 8.32479000 3.14129162 4.15266132
O 2.36076927 5.04490948 0.97959059
O 5.99765062 6.27330637 7.24532318
O 4.20733643 2.79666519 1.80813026
O 1.92150593 2.81331730 6.34198475
O 0.43387890 5.07273674 6.30719328
O 6.44353771 3.95654392 6.10181761
O 1.79998207 7.06082630 2.34200931
O 2.72928405 9.72327709 1.55567384
O 6.08720779 7.03963375 0.43989468
O 1.06466293 0.58224392 3.86489677
O 1.32170951 1.25990677 9.21477222
O 5.44363165 9.80788994 0.61845303
O 2.24962234 8.85635948 5.72927380
O 0.41994476 8.88781261 8.00893784
O 3.77043915 3.88815737 4.59518099
O 1.11177254 3.11117077 2.36367106
O 3.59254932 6.61998367 4.25095940
H 9.92760944 3.50399256 0.69396877
H 7.21741867 1.44503009 8.78705883
H 8.35365486 7.95872688 2.34141016
H 8.69417381 9.87965202 0.95810890
H 6.07796478 2.65474129 7.40340900
H 5.42929935 1.77675915 2.98462439
H 9.00192451 5.92033195 3.38516092
H 6.98399067 4.28318596 0.71402264
H 3.06682682 8.09664631 7.17546892
H 4.72163010 0.61362553 6.44925213
H 10.12680817 1.99272728 6.42725754
H 1.24437141 6.22363663 9.01420116
H 6.46179962 7.50156593 5.80456734
H 3.05123425 3.94418144 9.29990768
H 8.64463043 3.65855074 3.36641788
H 2.37919617 4.21227121 1.47417974
H 6.41732025 5.44155931 6.95976543
H 3.73599339 2.29249382 1.11090183
H 2.51469326 2.90664959 7.05371284
H 1.06217766 4.36679220 6.34020996
H 5.69894028 3.88786507 5.47298145
H 1.03362465 6.63671112 2.84929109
H 2.36366224 9.97570515 2.41192555
H 5.83300018 7.98826885 0.58049011
H 0.61426926 0.87206650 4.65045929
H 0.97182858 0.48471069 8.76637936
H 4.58766365 9.87516022 1.04982662
H 3.07968807 9.38639450 5.79012394
H 0.29940796 7.94927263 8.10932732
H 3.74768639 4.90217257 4.58606768
H 1.13503075 2.22287083 2.66878223
H 4.49000978 6.95663834 4.46413612
H 8.83442783 2.76780462 -0.05546093
H 8.51580048 0.85246664 8.21772575
H 7.12218571 6.95829582 2.15872622
H 8.11076355 10.32876682 2.29408264
H 5.09918499 2.49784470 8.49962807
H 5.60323524 0.90941238 4.18910933
H 9.86527443 5.40536880 4.43591261
H 5.91926289 5.38694954 0.52911949
H 3.94125128 8.11307716 8.47901917
H 5.19035959 -0.52735043 5.53434086
H 9.07989311 2.09500790 5.42923260
H 0.12185383 5.47710800 9.57768250
H 6.82836533 7.70089912 4.36455345
H 2.47216034 2.48943901 8.96036911
H 7.52896881 2.70089316 3.75779819
H 2.17428017 5.77665567 1.60352790
H 5.18525600 5.93437958 7.64297342
H 4.70957279 3.54052925 1.42300701
H 2.55582333 2.97162628 5.62165165
H 0.28254223 5.49900723 7.12800169
H 7.25327587 3.97768402 5.53560543
H 2.61113167 7.01085424 2.89056277
H 2.35437512 8.85802841 1.49874413
H 6.70827198 7.09321213 -0.30432606
H 0.34311104 0.34741211 3.25249100
H 1.64255297 0.93000031 10.05818367
H 5.18440247 10.25967598 -0.14974403
H 1.81358528 9.44764328 5.11184788
H 0.87215042 8.95935535 7.20503426
H 3.81762791 3.59472179 3.73345375
H 0.89482880 3.72370291 3.10190082
H 2.99151802 7.15338278 4.79016781
96
Energy/monomer =  -0.393356  +-  0.000757372  eV
O 0.28014278 4.62886381 0.37306976
O 6.19999504 6.84871960 9.27871037
O 4.54410791 8.73034763 8.23018265
O 5.81170511 2.18609619 1.25569725
O 8.07408524 6.24658775 1.18650436
O 3.54212761 1.12716007 3.51213455
O 9.49231529 8.49510384 1.82515812
O 6.10713387 0.43517685 4.04367638
O 4.48477507 6.86985016 1.53549194
O 5.45178938 5.77627277 5.81173134
O 9.59047127 1.97896814 7.81447172
O 7.52615833 9.48901939 0.01611742
O 3.00127029 6.80826187 6.11926842
O 5.10427189 4.71574020 3.02220726
O 2.50423527 8.71342182 2.09179115
O 8.69058990 8.61942291 4.53362322
O 9.44239712 4.64450073 7.39226818
O 1.31557751 5.94980526 2.84432745
O 8.41120052 1.73568535 3.03700256
O 2.80735207 9.49004173 5.86578083
O 6.93358994 1.89394569 8.65601158
O 1.04998970 7.64750147 8.78366661
O 0.16501145 9.28480721 6.82539988
O 5.70480061 4.44587088 8.24315262
O 8.65620804 4.53296185 3.35983276
O 3.35234213 0.93954659 9.53917885
O 1.80487251 4.39920282 5.75375986
O 0.03269386 1.69967651 0.57546043
O 8.18755913 6.07280064 5.54282379
O 2.96743679 3.39317942 8.40768623
O 2.74512863 3.60977697 3.27677631
O 3.26481795 6.06963444 8.89140701
H 0.69319916 5.10832405 1.09674263
H 5.92839622 5.91525221 9.05976963
H 4.45556164 9.04042816 7.35451603
H 6.27100658 2.32853413 0.40298462
H 7.49023247 6.50988960 0.50892633
H 4.53271675 0.97982693 3.58652306
H 9.11240578 8.65068150 2.70256233
H 6.88048744 0.94187546 3.73799038
H 4.72453690 6.12435341 2.04976511
H 6.34356976 6.15167809 5.74837303
H 9.59456444 2.96447039 7.86531925
H 8.21937084 9.20326614 0.60432637
H 3.12342072 6.73718071 7.07922935
H 5.58270216 3.94490528 2.76667023
H 3.13607669 8.04227924 1.86091042
H 7.75823784 8.85885811 4.45233107
H 9.65831089 5.06698513 8.19761276
H 1.82510757 5.16136360 3.02952576
H 8.95360088 1.74017358 2.22664833
H 3.06892586 8.58125877 5.71749449
H 7.12877560 1.09646893 9.25384140
H 0.87991142 8.21398735 8.04352665
H -0.25747550 9.03732777 6.05533409
H 4.86005497 4.01631689 8.21034718
H 9.57859612 4.82635689 3.18688583
H 3.30908775 1.65481567 8.88828754
H 2.12268066 4.09113216 4.88435268
H -0.01751518 2.67679787 0.55487722
H 8.53980827 5.70638943 6.36485100
H 2.97203445 4.17625046 8.97130203
H 2.83456421 2.62899780 3.16523457
H 2.41867757 6.56118393 8.90956020
H -0.59315300 5.07051754 0.51908588
H 5.55270100 7.43849754 8.89330387
H 3.90848947 9.20659637 8.73847389
H 6.40728664 1.74293613 1.87961578
H 8.64459038 6.98756790 1.41245437
H 3.15399170 0.63898563 4.19944000
H 10.38689423 8.77054310 1.84993458
H 6.01162434 0.66908264 4.96877861
H 5.30333948 7.07993889 1.06961727
H 5.52375174 5.25896549 6.62233829
H 9.90339088 1.69814873 8.66580105
H 7.31752014 8.91233063 -0.71969610
H 3.86433029 6.37203979 5.91865540
H 5.31014204 5.00175190 3.92421341
H 3.04092765 9.35500050 2.56069088
H 8.66369438 7.68608189 4.80132484
H 10.27120495 4.52273273 6.89282703
H 1.79128075 6.70999908 3.03206158
H 8.50538921 2.60072064 3.46261787
H 1.85872269 9.39111900 6.15191317
H 7.84577656 1.99023914 8.31970501
H 0.71131897 8.15769482 9.52401161
H -0.01309280 10.25331402 7.00328827
H 6.30730104 3.72557497 8.34153175
H 8.24860191 5.04560661 2.64476585
H 4.16571188 1.24787331 9.98742294
H 1.97820473 5.37112093 5.77978802
H 0.95487595 1.59292603 0.71661216
H 8.48195457 5.56110191 4.83240700
H 2.59857273 3.72578669 7.60145473
H 3.60720253 3.98859215 2.98233914
H 3.67052770 6.50238466 9.67135715
96
Energy/monomer =  -0.395764  +-  0.000943019  eV
O 7.33053350 6.46844292 4.65447855
O 1.80371952 0.39730549 0.42129326
O 1.51782918 2.00926352 5.81004477
O 3.98989058 2.97740316 0.27791023
O 6.21581459 0.76235199 3.35648918
O 6.02190590 3.88129210 7.00305557
O 0.72568703 2.50516129 3.07642841
O 7.18446064 6.22364807 7.59740448
O 8.98564720 0.51455796 1.76097000
O 5.61656523 8.15524864 2.76028252
O 1.63403893 8.85679722 5.50511599
O 3.75238800 2.03261566 7.51802635
O 0.74997711 9.26135445 7.99017525
O 8.02508354 0.43344784 7.74213028
O 9.66472149 7.67905569 1.39618683
O 2.68675995 6.38132477 9.34923935
O 3.70986938 5.38442135 6.80954742
O 7.04175758 7.15524101 0.76608944
O 6.30783367 4.44151878 1.15381813
O 3.18353081 5.21469593 3.91164398
O 3.35662460 7.02365351 1.91172981
O 6.07805443 8.63030529 8.57819939
O 3.85110474 2.01919317 2.98524904
O 1.19771636 4.78189754 6.19404125
O 0.36029625 6.56453514 3.93896866
O 7.30855179 2.05892944 5.51717949
O 7.85798836 4.02773333 3.72641325
O 1.18499660 3.62631798 0.59082133
O 9.06516266 0.08601189 4.81494713
O 8.65532494 2.39540720 9.48993492
O 2.59028435 9.51111698 3.03187966
O 0.03677745 6.51379013 8.17277336
H 6.77240133 7.02983189 4.15467453
H 1.80141258 -0.07025623 1.30369282
H 2.36850071 1.82031441 6.24241829
H 4.78348923 3.44948864 0.45136452
H 6.84703350 0.72513199 2.66376972
H 6.68868446 3.24561787 6.56397152
H 0.40408134 1.62821960 2.86925077
H 6.72784328 6.90492630 8.09701061
H 9.39265156 -0.28340587 1.40503693
H 6.17949295 7.75277138 2.09763527
H 0.76892853 9.24043846 5.34096193
H 4.53250217 2.56099892 7.27414513
H 0.58309174 8.37117004 8.20215034
H 8.94999313 0.05453014 7.86484337
H 10.28085804 7.20040274 0.81803894
H 1.98135567 5.78127909 9.46539497
H 3.55637550 5.60649490 7.68899965
H 7.97321701 7.08730221 0.65155220
H 6.50682974 5.40631390 1.03744698
H 3.42922688 5.54348230 4.73363876
H 2.76387787 7.72554159 2.15972519
H 6.80789566 9.13145924 8.26596928
H 3.97976995 2.37024164 2.10018444
H 1.06924987 3.84141397 6.11695051
H 0.81278419 5.78018951 4.17552376
H 7.70357084 2.78577995 5.05769634
H 8.81163406 3.98391342 3.63658023
H 1.00973606 3.33825111 1.51295722
H 8.85769653 -0.05269623 3.87029648
H 7.91915464 2.93667269 9.75734806
H 2.54620743 9.13748360 3.92538881
H 0.56574100 5.96867132 7.59971666
H 8.22910690 6.84948158 4.52710819
H 2.26065445 1.24636841 0.47789192
H 0.98927289 1.22215843 5.89174223
H 3.24268579 3.54659605 0.19008064
H 5.91660213 -0.16265678 3.21683693
H 6.47390366 4.62224102 7.34393692
H 1.13905907 2.37404823 3.91074848
H 7.09455490 6.49850082 6.60766220
H 8.96490479 1.09635186 0.95981008
H 4.76912642 7.79290581 2.53324890
H 1.68531227 8.66497898 6.45954561
H 3.73140907 2.27794838 8.44046688
H 1.12771225 9.61487389 8.75437927
H 7.96602297 0.85142803 6.87739563
H 9.76069736 7.33680391 2.27556992
H 2.99532318 6.50712776 10.26530361
H 4.40630913 4.74540234 6.92728519
H 6.77465439 7.87603188 0.13914013
H 6.74722672 4.21598387 1.98789406
H 3.15691662 4.31122923 4.07925987
H 3.30563164 6.29650164 2.59211063
H 5.35683441 9.28809261 8.55908489
H 4.65435886 1.61942768 3.21598244
H 2.05272007 4.92141438 6.54376507
H 0.80698204 7.23336601 4.48975372
H 6.57644796 1.70648766 4.96540070
H 7.61273384 4.82662344 4.14237928
H 0.50503254 3.26300430 0.06553943
H 8.45891571 0.79957199 4.98111343
H 8.38649845 1.77274132 8.81463242
H 2.83151054 10.48015881 3.21837544
H -0.89558405 6.26800728 7.97168684
96
Energy/monomer =  -0.377383  +-  0.000872849  eV
O 5.34991407 3.05088067 9.36251736
O 6.43896770 5.82831335 8.64694405
O 6.71497726 0.07447843 9.19509792
O 7.59631824 5.18180180 2.16052175
O 0.61136723 5.51196718 6.62947464
O 9.19316292 3.29522562 1.00835514
O 2.26505613 3.21419096 0.59141660
O 5.13592529 6.44494009 6.01094341
O 1.75675011 2.98425055 4.14568901
O 1.30037689 0.94278437 8.69819832
O 5.33857870 9.76110744 3.60069323
O 8.52588177 4.27355862 8.27925777
O 4.33153677 2.37035942 2.15045118
O 7.83454227 0.13118315 4.72289991
O 7.62845612 1.31883574 1.52468872
O 9.25470638 9.14383602 2.60494757
O 5.92291689 9.25786781 6.75214195
O 1.92086387 0.42360899 3.24354744
O 0.53360844 9.33432293 6.30587292
O 3.52362514 5.35662079 9.34712982
O 3.16234374 9.02119732 5.27345562
O 5.14784527 3.14787030 6.34365177
O 8.37309551 7.95728731 8.53468037
O 4.10530233 4.78338575 4.18695927
O 3.17574763 1.54262853 6.96888590
O 2.50024414 8.46418190 9.66931248
O 7.88589430 2.41654372 6.17742634
O 5.17367935 6.01817322 1.50710678
O 5.32031822 8.63371468 1.19228792
O 9.18885612 4.17966032 4.47572947
O 9.63458443 6.92113304 0.88700682
O 2.84962082 7.00686121 7.37126255
H 4.54905128 3.08732295 8.85933781
H 5.78566504 5.43637276 9.27231598
H 6.32417297 -0.49008411 9.89139748
H 8.16615772 5.87805891 1.83793247
H 0.27687168 4.88592863 5.96822453
H 8.62160397 2.53277278 1.15602958
H 1.43739700 3.24670124 1.12807167
H 4.26555824 6.54592800 6.44085836
H 1.92714405 2.03436136 3.94236708
H 1.16688347 1.65656734 9.32719612
H 4.58374453 9.37678623 4.05108547
H 8.28393745 3.47459149 7.81450796
H 4.93528700 2.01460409 2.73160720
H 7.62250805 -0.27339074 5.59369755
H 8.22864151 0.60293794 1.74538422
H 8.69330978 9.33023548 3.31461692
H 5.81962633 8.34658813 6.66901875
H 2.36002469 -0.07434174 3.96991110
H 0.30398083 10.02172661 6.91707611
H 4.06182051 5.54597473 10.12707138
H 3.59999490 8.28833771 5.68754387
H 4.72765541 3.65734816 5.64125681
H 8.91606903 7.85910368 7.73259020
H 4.53839731 5.43986607 4.74422407
H 2.76372933 1.99794400 6.26260090
H 2.49943781 8.18717575 8.75160980
H 8.16740894 3.20292068 5.68480730
H 6.00755453 5.69444418 1.77126610
H 5.41484785 9.17385864 2.01406479
H 9.95919132 3.74286699 4.10980701
H 9.77244949 7.67604971 1.40448415
H 3.02591157 6.43968391 8.10217381
H 5.89256716 2.38000488 8.92183495
H 6.97443151 6.59425163 8.92631149
H 7.48634052 -0.38471594 8.86645412
H 7.96391201 4.36305571 1.77027500
H 0.00406933 5.31980324 7.32227516
H 9.02262115 3.59176707 0.13639580
H 2.91988277 2.79435730 1.16611552
H 5.51899958 5.68160915 6.41562462
H 2.55139351 3.52912188 4.12818575
H 1.99488878 1.25233018 8.11588097
H 6.13160229 9.85961151 4.09681463
H 7.66853952 4.81421423 8.41746616
H 4.74375534 2.44008040 1.28894484
H 7.89825630 1.10628223 5.13099003
H 7.28070736 1.01210725 0.62917328
H 10.10205936 9.63812447 2.80922174
H 5.86116648 9.54422188 7.65454865
H 2.65496254 0.76131976 2.72275162
H 0.01413059 9.53555298 5.53576803
H 2.99995160 4.65031099 9.72939110
H 2.29510784 8.94321537 5.70311737
H 4.39234352 2.57653403 6.62321901
H 8.76179600 7.56583595 9.31577587
H 4.41454458 4.92811251 3.26270199
H 3.37357259 0.70174974 6.59890604
H 1.96948624 9.23801422 9.60717106
H 6.92440796 2.63510156 6.18984604
H 5.29922438 6.94024277 1.43253922
H 4.44071722 8.80766678 0.85086143
H 8.59059906 4.61644888 3.86394835
H 10.56592941 6.61912394 0.71462619
H 2.04964948 6.66066837 6.96414042
96
Energy/monomer =  -0.368118  +-  0.000833339  eV
O 0.96156120 8.61221504 6.47762966
O 6.67079163 0.92734295 4.46148491
O 7.92995358 1.63737929 0.26343918
O 0.51537728 1.00034761 8.56856251
O 7.68445778 5.29966974 0.71439928
O 7.60733986 0.88078499 7.08628559
O 0.94479942 5.53548527 4.01045847
O 4.39028025 4.45985222 6.40949631
O 6.51042843 9.23456097 1.69702339
O 2.03229427 3.30573702 9.67437553
O 3.53207970 6.06586075 4.41343546
O 1.66631699 8.84698868 0.12148619
O 3.84802628 9.23756981 1.81564140
O 8.57821274 7.32901669 3.83080149
O 8.27871418 8.00924301 6.35507965
O 3.23776054 2.14442444 5.33140850
O 4.85312223 8.10106468 6.96385670
O 9.27950478 1.34813094 3.31177616
O 0.49167335 1.75166988 5.76679707
O 4.85463905 0.96721750 7.44537926
O 0.00232532 3.87302804 1.87438226
O 8.73433495 3.84432578 5.19050312
O 5.24193287 2.88644648 3.12501073
O 1.58295524 4.87600040 7.54664993
O 4.91181660 4.40240812 8.99373913
O 4.28580236 1.91262531 0.49548301
O 3.14631748 8.73097897 4.61203289
O 9.54446125 8.92931461 1.79048431
O 8.08699226 7.85580873 9.72512436
O 8.94976902 3.76145601 8.01891136
O 6.61419058 5.29148722 3.53307343
O 2.81830025 7.09872437 8.36773968
H 1.42126369 7.83949566 6.90726376
H 7.05314541 1.04141927 5.32776928
H 8.86081696 1.48216486 0.31086349
H 1.20981383 1.65688539 8.69906235
H 7.63104439 6.14231968 0.30584764
H 7.82730246 0.92112255 7.98374081
H 0.88108063 5.17500496 3.10346818
H 4.29097509 3.46050358 6.14374542
H 5.62556028 8.99774742 1.98684359
H 2.00599718 3.97591019 8.94221497
H 2.71996546 5.68634224 4.15501642
H 1.25769138 9.44506264 -0.48796716
H 3.16577530 9.04764175 1.20473635
H 7.89554691 6.73158741 3.55003214
H 9.21637630 8.25516891 6.42531204
H 3.76946163 2.34781456 4.55298424
H 4.62952089 8.09153843 6.04533291
H 8.34885216 1.46858883 3.44512844
H -0.14723969 2.48189020 5.63338470
H 4.70919514 0.08246554 7.13394594
H -0.42382258 3.12905264 2.36483216
H 8.05570030 4.24341536 4.60875082
H 4.75464201 2.50098896 2.39365673
H 1.82302046 5.63557768 8.07596207
H 4.54379892 4.96511698 9.64479351
H 4.54608059 1.47472286 -0.29325730
H 3.23127890 7.76323414 4.53310442
H 9.60043335 9.80092430 2.21317124
H 8.83661747 8.08005428 10.30686951
H 9.04187679 3.01597142 8.64614296
H 5.75955343 5.31722116 4.01189613
H 3.52300787 7.59477043 7.89005613
H 1.56890011 8.90403557 5.78670692
H 6.92451382 0.09782200 4.06396151
H 7.52958965 1.09085691 0.95514774
H 0.52393162 0.69281209 7.63235903
H 7.40625954 4.68669891 0.00552615
H 7.73588467 -0.02673435 6.75333738
H 0.31551456 5.03040695 4.45860481
H 4.54879808 4.49525309 7.32432222
H 6.75135612 8.57898235 1.05309296
H 1.29135227 3.35751319 10.24654388
H 3.74192142 5.49728727 5.11903954
H 0.98564816 8.78084373 0.79326093
H 4.13671017 10.12006855 1.43204856
H 9.47246361 6.88220596 3.70329809
H 8.46516418 7.60857487 5.46513844
H 3.78624630 1.65928841 5.97830153
H 5.63186646 7.61343145 7.02758217
H 9.69382858 1.23358071 4.17416191
H 1.40684688 2.02889347 5.53869772
H 5.77472496 1.15478206 7.31894112
H -0.75853235 4.32085991 1.52928066
H 8.51482201 3.91517258 6.11224794
H 5.73061323 2.15543556 3.56626582
H 2.13238668 4.90226793 6.80226898
H 4.98365784 3.54187417 9.37374783
H 3.48383403 2.40521526 0.38398758
H 3.06160402 8.95653725 3.68889809
H 9.33515644 8.36171818 2.49574566
H 8.24356365 8.07948208 8.80561447
H 9.76596260 4.22023010 8.12267208
H 6.32890701 4.74132919 2.83512640
H 2.35065913 7.70786381 8.95774555
96
Energy/monomer =  -0.34933  +-  0.000805605  eV
O 6.13062477 7.90095615 0.18180522
O 0.77057749 1.78313982 3.27842474
O 7.82129049 1.69012082 5.62899208
O 7.98838520 3.99085283 9.26514149
O 7.32692528 4.51633930 2.23124933
O 9.12249660 6.63476753 0.22078991
O 1.93302536 5.98293781 4.80939770
O 1.05525386 3.67467499 0.02119760
O 4.67332649 0.92965037 0.01005745
O 9.34597588 8.86666393 6.98260212
O 9.58729744 4.37920427 3.96055341
O 9.01202583 9.81058407 1.78526485
O 6.03180122 5.75345802 8.16066170
O 7.69941902 9.75002956 9.05177689
O 5.99120426 2.63565159 3.73558998
O 1.28712463 8.12013340 1.47007453
O 7.69277287 9.25581646 4.06431866
O 6.35544586 2.07857752 8.09422016
O 8.14830780 4.37198591 6.25821877
O 2.02994728 0.93623328 9.61478424
O 5.00200748 6.60357952 2.83758378
O 6.15871620 6.95051098 5.37543964
O 4.41433430 3.07042456 5.99850321
O 3.03247142 1.18900394 4.66845036
O 2.69950771 5.99676991 0.62797451
O 0.18445139 7.82271385 3.97965169
O 3.50248504 7.79900408 8.60925770
O 2.67586875 3.79177427 2.42159677
O 5.00804281 9.45021248 2.84123254
O 2.86095691 5.21473694 7.39707470
O 0.20118237 6.23302984 7.49911833
O 2.00256062 0.38614646 7.13826084
H 5.51277924 7.84419346 0.94946373
H 0.40833393 1.15486312 2.67539072
H 8.01112747 2.64355826 5.85145569
H 7.58387280 4.71456146 8.78352165
H 6.58730888 5.09163666 2.18984056
H 9.58821869 6.36751747 -0.58834839
H 2.22683620 5.21471977 5.21116972
H 1.34607518 2.78420877 -0.17110838
H 3.70140719 1.11315334 0.03536606
H 8.73418522 9.26383495 7.63230801
H 10.00014114 3.52876043 3.69512057
H 9.89190197 9.34900856 1.73555493
H 5.85577965 6.22772646 7.36263943
H 7.25065422 10.59502888 9.06232929
H 6.48932838 3.20960736 3.11666965
H 0.56401062 7.76749706 0.92729664
H 7.68919373 10.09529209 4.58261919
H 7.05176926 2.65426731 8.44233513
H 7.41276073 4.96115971 6.09606075
H 1.98296356 0.08785149 9.99992371
H 4.95018244 7.53590059 2.88739038
H 5.67870617 6.74429607 4.54363728
H 5.07165384 3.13152647 5.27710009
H 2.17969346 1.50052834 4.35344601
H 2.95265627 6.29229021 -0.23881149
H 0.78029186 7.36711884 4.59909391
H 3.49563050 8.52223396 7.97192192
H 2.33944225 4.10725260 1.59565794
H 5.83261299 9.65327263 3.33131576
H 3.68597484 4.82244110 7.14374828
H 0.99266911 5.63041067 7.50342464
H 1.17297685 -0.11747348 6.92426586
H 6.95357132 7.67290688 0.50658005
H 1.42290139 2.26847243 2.76488996
H 7.51494122 1.33667147 6.46050072
H 8.73334312 3.75702000 8.71566105
H 7.57933664 4.35149670 1.33466685
H 9.34903431 5.81513882 0.64803314
H 1.20648479 5.60116482 4.31636715
H 1.70181537 4.22724676 -0.42066675
H 4.84704018 0.33749065 0.79872227
H 9.66423702 8.04595661 7.29771137
H 9.00810719 4.62205839 3.24559498
H 8.63203812 9.75926685 0.93784571
H 6.14377117 6.41877127 8.84804344
H 6.98284626 9.08722115 9.14485073
H 6.62368965 2.36662722 4.36002254
H 1.13952637 7.86473942 2.39177418
H 8.24873734 9.40862656 3.30095434
H 5.63375378 1.99303293 8.75616455
H 8.71006393 4.35526896 5.42043400
H 1.88658142 0.81056833 8.72874546
H 4.11542511 6.32549334 3.05335760
H 6.75027657 7.57277203 5.05655146
H 4.91072083 2.68646479 6.77233553
H 3.41901994 1.89877129 5.15618324
H 2.20633221 6.71762514 1.04057503
H -0.50158960 8.31785583 4.45780754
H 4.34833384 7.72732878 8.96412945
H 3.59638333 3.66928053 2.39912319
H 4.59529161 10.20554543 3.19967556
H 2.98824883 6.19136906 7.56803513
H -0.55998135 5.73466015 7.09847546
H 2.30333257 0.55231231 6.26832676
96
Energy/monomer =  -0.347597  +-  0.000900541  eV
O 7.23790836 3.62908030 4.59306526
O 0.30426407 9.37554741 1.72495699
O 2.27696371 2.25385332 7.13527966
O 8.22686768 8.23934937 9.10511589
O 4.92101145 0.44302559 4.02772617
O 9.15625668 5.43786716 3.67316246
O 1.92605495 3.96820927 3.69943142
O 6.40644026 2.15595818 7.88867331
O 3.81317496 3.61504030 8.90109348
O 3.30671310 9.13597012 7.79336262
O 0.09847641 5.90689802 7.10725927
O 7.87045574 3.52362347 1.22736692
O 1.93351364 1.30715621 4.10424709
O 8.98785496 1.34981537 4.44796181
O 3.98414135 5.52591753 4.66439533
O 7.43190193 8.96180344 3.07941294
O 7.70500278 4.66297293 8.43530083
O 5.13147068 6.57744598 2.17316055
O 0.81513542 7.87133026 4.14256573
O 5.26623821 7.83910370 9.47749901
O 0.67412150 9.68753624 8.38652325
O 2.25204849 4.53137779 0.93344855
O 9.30270195 8.44130707 6.39006233
O 2.94171906 8.81066704 1.65676117
O 5.03533888 5.75447559 7.38803482
O 3.28635502 8.22752762 5.16626072
O 7.82226658 6.72498131 1.65725040
O 1.05153728 2.06259060 0.79754299
O 1.65890598 7.05832481 9.46918583
O 5.55739641 3.13687944 2.38849211
O 4.61536694 0.98609942 0.89276159
O 6.92514038 0.32681280 5.95530796
H 6.56979322 3.42403221 3.90708399
H 1.19592321 9.11917496 1.68886566
H 2.44126415 1.38262272 6.77612400
H 8.78248501 8.96620274 8.92046928
H 4.43653202 -0.37062645 4.22881126
H 9.95753574 4.91560078 3.76121187
H 1.91823006 3.04937553 3.84830284
H 5.59797096 2.46622133 8.27690411
H 4.34605408 4.25052977 8.40055084
H 3.89704895 8.72086811 8.37025452
H 0.71406746 6.00259829 6.40953636
H 7.93735695 3.98879051 0.43029639
H 2.06797409 0.62275696 3.48428822
H 8.44147110 0.95881081 5.08716488
H 4.63806438 5.18895149 4.08437347
H 8.18924904 9.48919964 3.02062941
H 8.55515289 4.96136332 8.00677299
H 4.91964245 7.37712288 2.57547617
H 0.30063397 7.10359192 3.89988899
H 5.16285324 7.17574692 10.14364529
H 0.24599558 9.16825390 7.70829248
H 1.98346901 5.40420628 0.73517466
H 8.41871738 8.78021812 6.18969345
H 3.13917184 8.18057632 1.00134754
H 4.73219872 5.76163912 6.46605968
H 3.69085908 7.36877823 5.12371397
H 7.57211637 7.52326488 2.09476948
H 1.88508403 2.56992435 0.97703576
H 1.37709236 7.97527122 9.44658279
H 4.95728350 3.72579837 1.94655323
H 4.95415592 0.82052577 0.02621851
H 6.78596592 0.78088003 6.77952194
H 6.88220930 3.28330135 5.42626715
H 0.36880165 10.27591801 1.33826888
H 1.96165562 2.63663673 6.35783768
H 8.32984257 7.88482523 9.99009705
H 4.46490383 0.75368500 3.28324127
H 8.48739433 4.94717503 4.05366802
H 1.88605309 4.15093422 2.75799465
H 7.11738920 2.74057961 8.15530396
H 3.12929344 3.22981405 8.31281757
H 3.45208549 8.76746559 6.96254730
H -0.41591930 6.72121620 7.15914392
H 8.65997314 3.01144981 1.38663042
H 0.93634987 1.28691173 4.15104866
H 8.43792057 2.14713097 4.26616955
H 3.29947948 4.93736172 4.43047047
H 6.83142090 9.65477180 3.23300004
H 7.06292963 5.20832729 7.97921371
H 6.04344273 6.47842884 1.85513306
H 0.58280277 8.54936504 3.52466965
H 6.20682907 7.80515862 9.27658463
H 1.62896276 9.69399071 8.32053471
H 2.85870934 4.41190100 0.19119301
H 9.61182690 7.98725605 5.59436321
H 3.52015877 9.56238365 1.50173187
H 4.89979410 6.59202480 7.79670811
H 2.36726046 8.20833588 4.90427542
H 8.41745949 6.28487301 2.21981430
H 0.96092033 2.03536224 -0.12206928
H 1.38213158 6.68962669 8.67427063
H 6.44781494 3.31356907 1.98138952
H 5.01378918 1.73297393 1.23872542
H 6.13415718 0.37533656 5.46366644
96
Energy/monomer =  -0.388253  +-  0.000871169  eV
O 3.85030890 0.80983889 6.11712933
O 3.89515591 5.97838926 2.48371410
O 6.16767788 0.16885681 4.73659992
O 2.38009739 7.59852886 9.01057529
O 8.96968269 1.57722473 4.52060652
O 7.57704687 4.26055622 7.99277210
O 3.80793190 3.53560162 6.90656614
O 4.84188700 2.82174015 9.62442493
O 9.55444050 5.69071722 8.90082645
O 9.11264515 8.49135876 9.30474472
O 9.63325119 8.84181595 3.23040485
O 5.92505169 5.14813423 0.83702570
O 2.27942657 4.87932587 9.04843521
O 9.01033020 9.86133385 6.93565369
O 1.02013016 6.50934410 6.13977814
O 6.99082565 1.46518707 7.57529354
O 8.64474583 6.44910431 4.35710192
O 6.61501884 3.03542519 2.60392380
O 4.90482521 8.95713806 2.60937357
O 1.69784927 2.57131743 4.22130156
O 7.16213226 7.89331436 6.10685062
O 6.44120979 9.50085068 0.31504497
O 2.36121225 8.25176048 1.94112897
O 3.58092976 6.04729366 5.56866169
O 1.31733227 1.84047639 6.99354172
O 5.53043604 6.71842003 8.05098724
O 0.37888762 2.06850052 9.58393764
O 8.35568428 1.20946312 1.79532528
O 1.83119488 9.21762085 5.19507694
O 2.33327007 3.03202057 1.29198790
O 7.40609837 3.97436142 4.91687346
O 4.37821150 9.07876778 8.38367653
H 4.05152512 0.23930958 6.86129570
H 4.43799591 6.67816353 2.80586910
H 6.58454990 1.01960874 4.53583050
H 2.40853620 7.68515205 9.97023010
H 8.99108124 1.13763618 3.66951966
H 6.93544912 4.84687614 8.31293869
H 3.63649082 4.31841898 6.33797836
H 5.29344177 3.60660458 9.99549961
H 9.45561314 6.60966396 9.19715786
H 9.20375919 9.00177097 8.50322819
H 9.26823616 7.95584965 3.38550091
H 5.13183308 5.35536385 1.30464077
H 2.61281013 4.26168060 8.39020920
H 8.31954956 10.46589470 7.10968876
H 0.69796371 6.24598980 7.00444412
H 7.10710716 2.40994644 7.73044109
H 8.19383430 5.60181522 4.59526920
H 6.44680786 3.71919250 1.94288015
H 5.42124033 8.94773197 1.81700230
H 1.84503555 2.46103239 5.13780785
H 6.72377682 8.67529678 5.70870924
H 7.28156281 9.13930225 -0.04589443
H 1.72564960 8.51621819 2.60298300
H 2.67080998 6.15721798 5.78797340
H 2.07971954 1.34854114 7.16768837
H 4.99860144 6.45165062 7.32489586
H 0.97842979 2.63898396 10.10019970
H 8.85370064 1.61613750 1.05076420
H 1.05884647 9.17306328 4.60086966
H 2.17017841 3.08561444 2.20483875
H 8.11963844 3.36947560 4.69052982
H 4.73469734 9.44933605 9.17350197
H 3.18122077 0.22773121 5.66582012
H 3.14505076 6.56070709 2.20355701
H 5.38110971 0.45825750 5.26617622
H 2.35435414 6.66110802 8.78295135
H 8.89521694 0.94869614 5.18549681
H 8.39190292 4.68753147 8.27617455
H 3.69760227 2.78289318 6.33382797
H 4.49103880 3.11570358 8.79796982
H 10.46007729 5.37990999 8.93835926
H 9.79785919 8.74003315 9.80423450
H 9.02417946 9.40073681 2.73461723
H 6.20183563 5.83150101 0.19057052
H 2.27314949 4.36971092 9.88621902
H 8.47998524 9.08962059 6.71821117
H 0.32397652 6.19694233 5.60734749
H 6.43911552 1.23855591 8.27406883
H 8.14806271 7.09590816 4.88807917
H 6.81209373 3.55204582 3.43318272
H 5.42278814 9.39565659 3.34894753
H 0.76637268 2.24233603 4.24003267
H 6.51132488 7.55721045 6.73860073
H 6.76782608 10.17228031 0.93967062
H 3.17940187 8.58151340 2.36318898
H 3.63631010 5.75713539 4.63876438
H 0.71028328 1.19246221 6.69149780
H 5.28044224 7.60824394 8.28967285
H 0.69770706 2.18610907 8.66532516
H 7.67633343 1.81116676 2.15889645
H 1.81700230 8.41191387 5.66283178
H 3.17626572 2.61974144 1.25081587
H 7.35733128 4.17985582 5.85937691
H 3.50768924 8.67895699 8.62645054
96
Energy/monomer =  -0.375466  +-  0.000763657  eV
O 9.38009262 1.82621777 4.77831554
O 3.38503695 4.65338182 1.28327656
O 9.36191177 5.07518387 7.36432552
O 7.71172333 1.20051777 9.18053532
O 2.50663757 5.43870354 6.01354599
O 3.57026887 2.89057732 5.58173656
O 2.81849480 6.62979794 8.84836292
O 4.52255392 3.89189959 8.85936832
O 6.76635170 3.46329165 0.44462013
O 5.61318541 8.88969421 5.71549845
O 4.39993572 8.75942898 1.56399250
O 0.99626446 3.13832855 2.02842188
O 6.27914047 6.83724022 2.05163479
O 3.24319077 1.63478279 8.56040192
O 1.19074345 0.98318577 0.46965313
O 5.98065376 4.30255318 2.83010578
O 0.98000097 8.07291985 7.48995399
O 4.87918949 6.28501225 6.78536797
O 2.09648895 6.98066902 1.86243343
O 9.63236809 7.03370237 4.61283827
O 2.58118987 7.99831629 4.38383627
O 7.73065948 7.55776310 6.52494144
O 5.02227449 0.74727535 3.57087255
O 9.28600121 4.70357609 0.34600353
O 9.44158936 7.77575350 9.76389885
O 7.91456795 1.57430172 2.37163734
O 8.79196930 8.44099617 2.46047211
O 7.95234299 2.53184986 6.96217537
O 5.31738758 9.61997032 8.82628059
O 1.76587105 0.26627585 5.88303232
O 6.16543388 3.89490604 5.54067993
O 0.34420460 4.31811523 4.25880527
H 9.53640461 2.71089077 4.47116947
H 4.07053280 4.43641520 1.96212387
H 8.92441177 4.34637594 6.88840103
H 7.16516209 1.80980217 9.62835789
H 3.34841204 5.70817375 6.38878345
H 4.51569653 3.06913471 5.74573994
H 2.34508801 6.67493725 9.68664074
H 4.62201023 4.70103407 8.35831928
H 6.07567263 3.73772812 -0.25897026
H 6.49588346 8.47551060 6.06547260
H 4.43394470 9.62887096 1.98903465
H 0.49271679 3.68986702 1.36075807
H 6.94514084 7.34888649 2.46698856
H 4.05011082 1.11502838 8.68411541
H 1.81688976 1.21089745 -0.22382259
H 5.99235344 4.00186253 3.76328897
H 0.47843608 8.25371838 8.24786854
H 5.13448906 7.05532932 6.19710445
H 2.35762691 6.02665138 1.76569366
H 9.77955055 6.10340881 4.49283314
H 2.71873307 7.24257994 4.95207739
H 8.39106750 7.41955757 5.86084223
H 4.51679420 1.39454174 4.07805204
H 9.48138428 4.89826870 -0.57706165
H 9.33290577 8.18009377 10.63723946
H 6.94583607 1.49921322 2.56589317
H 8.19733143 9.15984344 2.58498144
H 7.90200996 2.07586861 7.85485458
H 6.19351196 9.89131355 9.08695602
H 2.04431629 0.80199093 6.67903090
H 6.82726383 3.31533623 6.07051563
H 1.19904160 4.35103703 4.73140240
H 8.91022396 1.50466800 4.08458900
H 2.59051824 4.13420677 1.52851486
H 8.95450592 5.81988573 7.06486893
H 8.47024536 1.15450788 9.74831295
H 1.94026709 5.56888962 6.78557158
H 3.22654676 3.69562340 5.85873127
H 2.31196594 7.26733351 8.24684906
H 4.04482985 4.17712545 9.72928429
H 6.50368166 3.84734392 1.28990364
H 5.41798496 9.44845390 6.47201443
H 3.60777855 8.33799744 1.85126209
H 1.08848763 2.24891949 1.75558269
H 5.64588737 7.45307541 1.71408558
H 3.64387178 2.50887108 8.48984814
H 1.51698589 0.12785530 0.85186958
H 6.21840668 5.26609802 2.81028748
H 1.16269684 8.83552933 6.95370102
H 4.63929081 6.69069481 7.63835907
H 1.95390701 7.12217903 2.82238150
H 10.49069595 7.36019707 4.88749504
H 2.51792669 8.83351612 4.87749863
H 8.06279945 8.07892990 7.26166487
H 5.19702291 0.04694366 4.24294901
H 8.30877590 4.50169849 0.43574238
H 9.34755039 6.87740993 9.89165497
H 8.06069279 2.47309017 2.08009624
H 9.25578690 8.18129444 3.25971127
H 8.61694527 2.09099007 6.40095806
H 4.79566193 9.18148994 9.54407883
H 1.14214230 0.75356996 5.36681223
H 6.14973068 4.75986385 5.92255878
H 0.51178104 3.72370768 3.49507904
96
Energy/monomer =  -0.388017  +-  0.00075618  eV
O 4.43923712 9.82370377 5.65566540
O 4.28176355 3.04974747 6.96436501
O 2.60222220 2.92388153 4.81080723
O 7.03854370 1.68900514 1.82524395
O 6.70634842 7.32627106 8.51147366
O 9.25581741 1.77096844 4.90048313
O 3.52557945 5.72045040 1.55770051
O 2.33204699 6.96883583 8.07571125
O 4.22460318 4.95733261 4.16141748
O 4.12554646 1.90414703 0.54472154
O 6.45244598 3.28414917 4.02088499
O 5.69501019 7.08519745 1.11771357
O 0.20763969 3.42098045 9.19191551
O 6.94557285 0.09094810 7.02310562
O 9.33939266 5.67502356 0.93858337
O 9.46413422 7.72865868 8.88799667
O 2.65967035 1.03889668 2.58332634
O 8.21888542 5.06587982 5.08324146
O 2.49800396 8.18170166 1.84667492
O 7.87185097 6.93656063 3.12353230
O 6.78085566 2.38760853 8.83410358
O 0.42792320 3.75607967 6.42892933
O 0.56506222 0.64054298 9.43091965
O 3.33101177 7.41850853 5.37090540
O 0.94094658 8.34042740 4.13165474
O 6.48192835 4.78245354 7.20623589
O 8.07451248 9.26836681 4.72285986
O 3.13513589 4.49755096 8.99907589
O 0.98931503 0.34462833 6.72634125
O 5.45083141 9.63789654 2.98853827
O 0.21245480 2.37196946 2.34269285
O 3.86353087 9.02167225 9.51236534
H 4.02052116 9.00254917 5.52896309
H 3.78567266 3.65455341 7.50813675
H 1.86059868 3.38795233 5.22801304
H 8.01101494 1.64047933 1.84330368
H 6.32340002 7.23402309 9.39187717
H 9.32420063 2.59831333 5.40774059
H 3.09022331 6.63156462 1.81201208
H 2.65367031 7.70301533 8.53356743
H 3.95896101 5.09392738 3.23470211
H 5.04755545 2.13512468 0.68085408
H 6.34512329 2.58930540 4.65997791
H 5.36995506 7.85895920 1.61125958
H 1.12856102 3.54026794 9.42135906
H 6.17305756 -0.18585777 6.53944016
H 8.94935131 6.11221123 1.70653534
H 9.47148514 8.54132462 9.33349419
H 2.95051408 1.64929760 3.25310326
H 7.62104416 5.22959900 5.79920387
H 2.81095600 8.93847656 2.35747242
H 7.96155357 7.91198587 3.26970792
H 6.95444965 1.71217060 8.14981937
H 0.22524452 3.52049398 7.36465931
H 0.46561378 1.58255482 9.51287651
H 2.58372498 7.70743942 4.89758635
H 0.03327560 8.29769993 4.49921799
H 6.83757830 3.98491859 7.67339516
H 8.54096603 10.08889484 4.54939461
H 3.30171275 4.80356979 9.91967392
H 1.42653656 -0.28726482 6.19473362
H 5.34420967 9.80891323 3.92011499
H 0.94183350 1.69023311 2.18982553
H 4.63455439 8.93669224 9.04163170
H 3.77675438 10.49322796 5.69382381
H 3.69511437 2.83856201 6.26441193
H 3.18653178 3.59301949 4.45176601
H 6.84951258 2.41998053 2.43609905
H 6.67451286 6.42656803 8.18201256
H 9.55740547 2.06018448 4.00281143
H 4.39184284 6.07230949 1.34217000
H 1.40872383 7.02526951 8.29437447
H 3.91396570 5.81993294 4.50989532
H 3.89657402 2.25374889 -0.37063274
H 5.73665142 3.93774271 4.19746208
H 6.49398708 6.90807915 1.59644794
H -0.25508118 4.13804150 9.72156715
H 7.07587242 -0.66354942 7.57724190
H 9.39107227 6.41923571 0.31830502
H 8.57256126 7.48367882 8.62262726
H 3.32126927 1.27375627 1.90603638
H 7.75085068 4.34622383 4.55846500
H 2.72126675 8.40155411 0.91882324
H 7.88874435 6.47396755 3.94569755
H 7.46265650 2.22372437 9.48672485
H -0.26501083 4.38142109 6.08539438
H 0.77900553 0.53686047 8.45072556
H 2.98512506 7.13364887 6.23470449
H 0.82225800 8.67583561 3.25971413
H 5.79923916 4.37530136 6.70418358
H 7.87364197 9.47848606 5.63750601
H 2.87363338 5.34776211 8.66076469
H 0.49836349 0.86661720 6.10509300
H 6.03654671 10.24520493 2.54506445
H 0.47241402 3.23099327 2.10191989
H 3.83266473 9.93407631 9.88409424
96
Energy/monomer =  -0.351019  +-  0.000945374  eV
O 6.97075796 7.87762547 7.07135773
O 9.45061684 4.30475140 8.57281876
O 2.61487150 1.97331572 0.49548054
O 4.50501251 4.71427822 1.55266571
O 8.94607449 4.50154305 1.52919996
O 6.78900814 9.46131611 9.37211800
O 7.39348793 8.77396011 4.26808023
O 0.10859776 8.65256119 2.08135271
O 8.06871033 5.55720615 6.46490145
O 5.26737118 7.38084507 0.33971140
O 8.02874565 6.79717302 2.39784288
O 4.84804630 0.12234879 4.56897974
O 2.77519989 2.31030083 7.37781715
O 1.76496375 8.21175957 7.77568340
O 0.05229855 1.06385803 3.67330837
O 3.87627029 3.57165861 4.06655741
O 3.02588415 4.93789864 6.25575066
O 4.39144039 7.13346004 7.66830063
O 5.32882309 0.67269850 7.11938477
O 9.56482983 9.06978321 9.25170326
O 6.54876995 0.59245396 2.10313034
O 2.03478813 5.22648430 9.60643101
O 2.16386318 0.17718983 5.59651232
O 6.14351177 3.50990725 7.64669466
O 1.19745064 3.09588528 2.42184258
O 1.82373393 6.36238670 2.17972374
O 6.57910156 5.31817198 4.05826998
O 4.23647738 6.95593834 4.04239607
O 0.58648109 5.85054588 4.87155437
O 3.82711792 9.36127567 1.46976280
O 7.63351822 2.88243437 3.06289005
O 0.67173511 1.59883738 8.84088898
H 7.21241665 8.40836620 6.34735680
H 9.03479099 4.59842491 7.79506683
H 2.21744156 2.43129778 1.23801041
H 3.74784851 4.54229689 1.00025940
H 9.79520130 4.09527206 1.81923234
H 6.61930943 9.93751240 10.19746208
H 7.57262230 7.93977737 3.88175297
H -0.47039795 7.93879318 2.27669716
H 8.78756714 5.78458595 5.86277533
H 4.86442709 7.37528133 -0.55687356
H 7.42636108 6.26691771 2.89432478
H 5.59170532 -0.40291405 4.46279573
H 1.97113800 1.91656876 7.81795502
H 2.67582464 8.17135429 7.94943714
H 0.11482143 0.25707626 3.11374092
H 4.53481865 3.07738352 4.53420305
H 2.77862477 4.06990099 6.56230307
H 3.82877254 6.55130100 7.14680481
H 5.70148754 1.51788390 7.20102596
H 10.28788948 8.72032166 8.72499180
H 6.87238789 1.51120853 2.46081448
H 2.52198029 5.85562229 8.96794987
H 2.90871549 -0.01606369 5.03674269
H 6.77097607 4.07007408 7.12750244
H 0.87599754 2.41109657 3.00546455
H 1.87015462 5.89540672 1.33731270
H 7.16460562 5.42616987 4.80435896
H 4.89638996 6.29230118 4.18460131
H 0.82405281 6.41772270 4.12962627
H 3.52906799 9.06220722 2.32158756
H 8.38707733 2.39159489 3.44790530
H 0.40510988 0.71799791 9.02570915
H 6.98045874 8.39303970 7.90093803
H 9.55710220 3.35038996 8.40020466
H 3.21951103 1.36087132 0.78502750
H 4.89990091 5.52733183 1.34698296
H 8.94805336 4.54959774 0.57234901
H 7.70797729 9.40103340 9.43423843
H 7.44617271 9.45999336 3.63069344
H 0.77454758 8.18845844 1.61241913
H 7.99235487 6.43950176 6.85123682
H 5.99870014 8.05458355 0.38100314
H 8.65749550 6.18217325 1.94194150
H 5.04765606 0.47396088 5.43044424
H 3.29733658 2.17187500 8.16667175
H 1.73007143 8.58476830 6.87931442
H 0.39959908 0.72762871 4.49921322
H 4.26906204 3.91902971 3.28059387
H 3.19617414 4.65163612 5.37085962
H 5.27524376 7.21095848 7.21434879
H 5.51385498 0.26042309 7.93730736
H 9.75461769 8.94409561 10.18888664
H 5.59603500 0.62210083 2.26294231
H 1.18808365 4.89365101 9.21490002
H 2.60551262 0.83026123 6.18792295
H 6.24241257 3.91078091 8.49229717
H 1.27774239 3.84239244 3.01058960
H 2.62590504 6.20218849 2.57018185
H 6.97056675 4.54255486 3.53685522
H 4.39125490 7.55054092 4.77304220
H 1.36326218 5.59326077 5.29592896
H 4.37442970 8.57694817 1.12981510
H 7.98190975 3.41254425 2.30887103
H 1.36887920 1.76423895 9.53846169
96
Energy/monomer =  -0.401426  +-  0.000839529  eV
O 0.46970367 1.11048245 0.62433624
O 3.70462227 1.80917168 8.23499584
O 6.48641491 2.62857246 1.47645760
O 6.96009207 1.63443232 4.13050079
O 0.82826805 5.19740486 7.88636637
O 3.71763039 8.81953049 2.05111742
O 6.13419533 8.02876949 2.79403639
O 4.52762127 4.47978878 1.65670300
O 6.06740189 8.51343060 8.20320034
O 3.92963457 7.42013168 6.39518213
O 4.85214806 2.34751320 5.80488348
O 5.06360149 5.04511070 6.63965607
O 9.73957062 5.47325325 1.93030357
O 1.17905331 7.64521980 6.44656467
O 2.57735682 1.32895076 4.84013653
O 1.53023529 0.50650215 7.30740166
O 8.28867722 9.47603416 7.11263704
O 2.72138977 4.20484829 9.55632687
O 6.75043869 6.02703953 4.61029720
O 6.28663492 5.13291121 9.03005981
O 9.07285213 2.19573212 7.17631483
O 1.81625938 7.07641220 0.84970021
O 3.59765148 6.04780006 3.83222961
O 8.94486332 7.91452599 4.71228504
O 7.63021564 6.83396149 0.75827217
O 8.48446560 9.64154243 2.46337318
O 8.71668243 3.80266523 3.90430212
O 9.50001240 8.30538750 9.49972439
O 8.80620384 3.28104496 0.01725388
O 1.73163319 4.17151499 5.61168766
O 2.90116692 1.44286251 2.08132315
O 5.25702286 0.56094164 0.31295395
H 0.38225365 0.34225473 0.04902744
H 4.12373638 1.94491971 7.39200258
H 7.31972027 2.79923248 1.01388454
H 6.70152283 2.10433030 3.31675720
H -0.07871151 4.98821640 7.95478439
H 2.95038795 8.27038765 1.87307739
H 6.84929466 8.67380524 2.67487001
H 3.90532303 4.13351345 0.98747540
H 5.30555391 8.52030087 7.63483238
H 2.96952629 7.46245098 6.33765173
H 5.63521004 1.98822117 5.34834099
H 4.51472855 5.84910774 6.71607828
H 9.41030884 4.74573040 2.48095322
H 0.47542477 7.69752312 5.83170509
H 2.14713335 0.68894589 5.39031696
H 1.03938866 -0.33293056 7.18460226
H 8.79810333 8.92769814 7.73626947
H 1.95819759 4.53693295 9.14362621
H 6.27356911 6.46387196 3.92720127
H 5.49363613 4.90464640 9.48253727
H 8.77540493 2.52267170 8.02621460
H 1.31135178 6.36667585 1.23524010
H 3.77305245 5.35316372 3.22792816
H 8.59951401 8.48051262 5.47346687
H 7.06115723 6.61096859 0.00713921
H 8.77090263 9.06677055 3.17705727
H 8.30943394 4.69010019 4.07496452
H 10.17515945 7.78737450 9.96022606
H 9.20146370 4.01219082 0.41839600
H 2.12381077 4.81733322 5.01671410
H 2.08263969 1.54850388 1.65916049
H 4.76933956 -0.07634570 0.87618923
H -0.17555332 0.82167119 1.28055286
H 2.94686794 1.38494837 7.90371132
H 6.06151056 1.87469578 0.97898102
H 7.53985262 2.23234892 4.62110710
H 1.25514317 4.60772610 7.22859764
H 3.37855053 9.71390915 2.20273829
H 5.23714066 8.45310688 2.66195488
H 5.26998425 3.83449745 1.67484474
H 5.92401981 9.09392548 8.94259167
H 4.16178751 7.17663717 5.49004698
H 4.98362160 3.26402998 5.78847790
H 5.67569256 5.14755440 7.38763475
H 8.88324356 5.86171818 1.60997391
H 1.03271675 6.94596481 7.07268047
H 3.48174906 1.50185466 5.21550179
H 0.89337730 1.24825573 7.22496462
H 7.47369242 9.01614189 7.37276077
H 2.92104816 3.40334129 9.04565811
H 6.17242622 5.78449440 5.31964970
H 6.79098749 4.41708565 9.31453323
H 8.80753517 1.27120876 7.23001671
H 2.54521370 6.84350014 0.28696695
H 3.54749966 6.75247192 3.22380209
H 8.23369884 7.23505211 4.62244844
H 6.98243332 7.15621662 1.45537186
H 7.89938259 10.33547592 2.85109615
H 9.52899551 3.63118482 4.37252283
H 8.74583530 8.09088707 10.07066059
H 9.40966225 2.53123379 0.00888634
H 2.26386356 3.40875864 5.49520636
H 2.80852699 1.58505058 3.02609611
H 4.57587147 0.98411655 -0.27129173
96
Energy/monomer =  -0.374446  +-  0.000944197  eV
O 3.47478008 8.56278992 1.79057980
O 4.65594482 7.87359238 5.32093334
O 2.77694201 7.36942673 9.15604401
O 6.15828419 0.11717606 1.28583145
O 7.38286209 2.85215187 6.29774380
O 8.59143448 1.69976807 1.11806774
O 1.22102165 5.26610327 9.58633804
O 3.74503040 2.65556335 3.67688608
O 0.60109520 9.63369274 4.54752016
O 6.22688532 3.25029373 9.58683968
O 8.87694740 3.95177078 8.35620880
O 7.93576908 5.70135498 4.95539427
O 4.62516022 3.87787533 6.19281769
O 0.95331669 6.17446518 5.96380615
O 0.03974338 5.94289637 2.09972858
O 7.36414719 6.48999834 9.04937649
O 3.13371944 2.07377243 7.86875534
O 2.37697124 6.67206097 3.47108603
O 5.76795292 0.80448830 7.75922775
O 0.92004108 0.49762923 8.01418591
O 6.44530582 0.63917828 4.63557005
O 4.91579056 5.67017698 3.05952764
O 0.25958160 2.25486374 5.76563406
O 4.89911222 5.52124834 8.40181446
O 2.27816200 8.38261032 6.61037064
O 7.98889446 9.26546478 8.97881699
O 8.16021633 8.42307091 4.04612160
O 1.41716194 0.54691887 1.83640325
O 8.87241173 3.29308033 3.49335098
O 2.33205891 3.11599922 0.64703447
O 6.12503147 3.17068338 2.51335073
O 7.20273209 6.72586536 1.95807838
H 3.33190632 8.30210018 0.90128422
H 4.83607292 7.11903048 4.77350044
H 2.47361827 7.67051411 8.29661274
H 6.94200134 0.72298431 1.33959007
H 7.16503716 1.93469238 6.06701756
H 8.98749161 0.82307720 0.92324924
H 0.87511826 5.81803894 10.28858280
H 3.07231522 2.31228256 3.13020802
H 1.33117199 9.14114761 4.91923094
H 6.29070425 2.80149651 8.76519299
H 9.72397232 4.28197718 8.61802483
H 8.15099335 4.88159370 4.49084377
H 4.11874390 3.39114285 5.50729752
H 1.36444187 6.02886200 5.12085724
H -0.90063441 6.27062416 2.04240322
H 7.38899994 6.37352371 10.01509285
H 3.36533475 2.78433609 7.34322262
H 1.69176674 6.42853928 2.94841957
H 6.22907066 0.39802760 8.53078842
H 1.26401711 -0.13307166 7.38603449
H 6.10080528 1.15931797 3.93393493
H 4.00691605 5.80484486 2.90569425
H 0.72068417 1.85842037 6.44749022
H 4.58649254 5.11927938 7.56056070
H 3.15395164 8.14212704 6.27808762
H 8.72795677 9.43463135 8.43735790
H 9.09318066 8.55890560 4.00529528
H 2.20408535 -0.06931686 1.75180626
H 8.97502708 2.58807945 2.83347893
H 2.95667458 2.84835815 -0.01835467
H 6.92133999 3.53945446 2.82280183
H 7.17182493 7.46344090 2.55435944
H 4.31143951 9.05374336 1.86045074
H 5.22612095 8.60974407 5.16265821
H 2.18229055 6.63482189 9.43357468
H 6.42418814 -0.59981441 0.76161575
H 7.74309635 2.88238525 7.20068836
H 8.96530151 2.26080132 0.43847847
H 1.66703224 4.47280788 9.93573189
H 4.52132416 2.70721436 3.12272215
H 0.57448578 10.50367165 4.96563387
H 5.61509752 3.94409370 9.39496994
H 8.23344040 4.66749811 8.51244831
H 7.39554691 5.54545021 5.70991755
H 5.50260925 3.61462402 6.00058556
H 0.05205822 6.29711723 5.73525429
H 0.06019017 5.08542728 2.46577549
H 6.48770142 6.00162888 8.82477379
H 3.87003350 1.50822544 7.89908028
H 2.69893742 7.49802303 3.01025295
H 5.88634586 0.18319026 7.04394436
H 1.62646866 1.13512242 8.17259979
H 7.11970901 0.06199551 4.26703930
H 5.04238701 4.73222446 3.08051300
H -0.51971966 2.66994524 6.20309925
H 4.14149952 6.11313629 8.62915707
H 1.75371552 7.55906105 6.33916283
H 7.84275723 8.30979729 9.08325195
H 8.11526108 7.51996565 4.31964159
H 1.06523514 0.32275581 2.69819593
H 9.38130379 3.07254791 4.27062225
H 1.97403908 2.27150154 0.93251842
H 6.29746342 3.19186640 1.53674030
H 6.34690475 6.36920691 2.10751629
96
Energy/monomer =  -0.363625  +-  0.000841091  eV
O 7.47822666 5.27545881 6.44124365
O 5.33050251 4.51936531 8.82596684
O 9.24868202 2.97491121 4.13714075
O 4.03311539 5.87000465 0.73554993
O 4.79115963 9.32472992 0.77368015
O 5.74485207 9.62699127 5.91723251
O 1.63420677 6.43976593 9.32923889
O 7.32386303 0.72480202 8.97877598
O 3.67829561 6.60884380 5.91398716
O 0.19738790 6.20614624 1.94143105
O 9.19477272 7.88341045 4.90128756
O 4.36998940 4.07454109 6.31862831
O 2.33555984 8.40241623 7.36755371
O 8.17095470 8.04008961 0.56425858
O 2.55523562 8.50740719 3.02087402
O 8.23309135 5.35135126 9.03019905
O 1.65769386 3.26748753 6.12971497
O 6.46927643 7.27607727 5.13319397
O 4.22456741 1.92533898 2.30113220
O 0.75687599 9.35305500 0.84228611
O 4.31167412 0.18542480 8.18037128
O 5.91451645 7.27735710 2.50769234
O 3.66227722 0.67376137 4.54963541
O 0.40637046 5.61039877 6.48072672
O 7.94729614 4.73269463 2.48517609
O 0.84237862 0.18369865 5.90573740
O 6.82973480 2.66924882 0.92278463
O 0.10335255 1.26689339 8.19293690
O 2.45182610 5.22991943 3.13848877
O 6.66662121 2.28106499 5.27263546
O 1.44831657 2.15590572 2.04243588
O 0.47183087 3.57175732 9.36936951
H 7.05447960 5.91283512 5.87598085
H 4.86656857 5.06452465 9.44284630
H 8.47635174 2.49907970 4.32450151
H 3.34003639 6.18596077 0.07865334
H 4.31555271 10.02698326 1.15671968
H 4.96295357 9.98218918 5.35907650
H 1.06801033 5.74514008 9.04196644
H 6.62109947 0.84221458 8.41116333
H 3.88235331 5.73917723 6.32130623
H 0.44354570 6.31181526 1.03133392
H 9.32645988 7.43503857 4.07930565
H 4.70797634 4.07579231 7.22608089
H 1.98831558 9.13376617 6.78048706
H 9.04021740 8.24761105 0.99734116
H 3.15018630 8.65484619 2.26918125
H 8.17263794 5.35024023 8.07475090
H 1.40794563 2.67337513 6.83170080
H 6.16578865 7.24107647 4.18851805
H 4.24241161 1.52052915 3.23177338
H 0.94795704 9.58661175 -0.07664108
H 3.61294174 -0.55584049 7.97449350
H 6.56557274 6.64326715 2.23987007
H 3.08959770 -0.02113342 4.08945465
H -0.52974689 5.75755167 6.50930023
H 8.75624657 5.23519421 2.20393753
H 0.51040763 0.52548599 6.78091574
H 7.20004272 3.27662992 1.57497537
H -0.82461166 1.14218140 8.28464317
H 2.61443901 5.89514446 3.83064461
H 5.85806942 2.73279381 5.41249132
H 2.38579178 2.19517612 2.27901077
H -0.35014015 4.14204073 9.39375305
H 7.21018934 4.44281721 6.22367191
H 6.14858627 4.96823931 8.78539467
H 9.65805721 3.34243393 4.94302464
H 3.57614899 5.40262365 1.39525795
H 5.68979836 9.48221779 1.06665850
H 5.21281624 9.51242924 6.72725487
H 1.75685501 7.07710743 8.63714409
H 7.23260307 1.46690750 9.58958912
H 4.51739264 6.86327696 5.55012131
H 1.01254165 6.10677052 2.43861198
H 8.27630424 7.72658634 5.06474018
H 3.41053963 3.92804527 6.36194897
H 3.01906586 8.02197266 6.88115692
H 7.99234581 8.88781643 0.29752541
H 1.80557096 8.43791103 2.42615891
H 8.03882599 6.26466417 9.30566883
H 1.28687954 4.14638138 6.43323946
H 6.17788506 8.15849495 5.43448544
H 5.08485270 2.33439946 2.17225838
H 0.94444370 10.13972664 1.36374950
H 4.44795418 0.05173302 9.12771130
H 5.13648415 7.10757637 1.94976139
H 3.00697994 1.16776466 5.15063047
H 0.81670702 6.46648026 6.45990849
H 8.16576958 4.08898544 3.13992119
H 0.19896594 -0.44048119 5.49826860
H 6.46726227 3.28464675 0.23731615
H 0.37629032 2.04870033 8.66446781
H 2.63585472 4.35406971 3.50028038
H 6.53713083 1.37123680 5.65953159
H 0.84339905 2.51087093 2.68371844
H 0.52228373 3.30993986 10.28500080
96
Energy/monomer =  -0.386552  +-  0.000896462  eV
O 8.71796131 1.77988052 5.79069042
O 8.28973961 6.86015272 1.12672138
O 2.38318467 1.22158456 0.07954311
O 3.03813148 2.03347778 2.71320152
O 4.42975426 6.27498436 8.70916271
O 4.34597969 8.32928848 4.27019119
O 8.51140785 3.63194513 7.90807915
O 4.24164343 9.36525917 0.73498631
O 5.69255733 5.73577404 2.21075487
O 5.78579330 2.25306129 6.35046864
O 9.32067299 7.10863113 5.01931858
O 1.82153893 4.72634697 2.84947777
O 5.62330246 1.69234085 1.91534042
O 0.38405323 7.99034119 7.39625931
O 3.65773463 0.99662668 5.17612457
O 7.68401146 8.01056385 8.27083302
O 5.37730026 4.26933861 4.60416985
O 0.40632534 4.47524166 0.58099842
O 1.07773495 4.67998457 7.29739952
O 1.74379253 7.01504230 9.36562061
O 7.08921909 8.77997208 4.12522125
O 3.63847733 2.95793629 8.34535599
O 3.21485257 7.16489124 2.24941444
O 8.36005783 0.91577721 2.75814819
O 5.86295319 4.02290726 8.95697975
O 3.18457603 6.20911980 5.72170067
O 7.79056549 3.90371323 1.33627605
O 9.79878044 4.36866379 4.80466223
O 1.36955833 0.61173439 6.73770523
O 0.29213548 8.46121216 2.59818745
O 9.61382103 1.75024223 0.13876915
O 5.15081263 9.20819950 8.14383221
H 9.27791882 1.06165123 6.01674128
H 8.72222710 7.57110310 1.57095814
H 1.43301058 1.38197470 0.04923630
H 2.66769624 1.76931572 1.90087128
H 3.48735571 6.30870438 9.05522251
H 4.17825699 9.16430664 4.70016098
H 8.51001358 3.03598976 7.12720299
H 3.38083029 9.77893257 0.46762276
H 4.88254452 6.17688370 1.97525215
H 5.34504318 2.66161156 7.11598015
H 9.52553940 6.18817997 5.10449028
H 2.39468193 5.51244926 2.80278015
H 4.70634842 1.72317123 2.19115639
H 0.78576565 8.82900143 7.37020111
H 3.45704842 1.51335561 4.39484310
H 8.50207138 8.47819233 8.04625702
H 5.65046120 4.78038645 3.83145213
H 0.38215160 3.77284145 -0.05949497
H 1.29156494 5.46688700 7.68984032
H 0.99541569 6.50423956 9.73285294
H 7.51499748 9.26236153 3.38676834
H 4.34035873 3.51037598 8.75411797
H 3.60532689 7.59273148 3.00172520
H 8.56059837 1.24528980 3.67396736
H 5.63555241 4.95801687 8.95609093
H 3.50534058 7.03238869 5.30015087
H 7.49225235 4.57354164 1.99338341
H 10.41847229 4.25992966 4.11855268
H 2.20286942 0.74612236 6.26263046
H 1.24196899 8.50950623 2.45259666
H 9.08803940 2.31004143 -0.47865677
H 4.95064545 9.31302261 9.06189251
H 7.80190325 1.54849052 6.00915289
H 8.17605782 7.06539249 0.17094326
H 2.85502219 1.86386573 -0.49171829
H 2.91717911 3.00505590 2.72458839
H 4.80922174 7.13833809 8.86957264
H 5.26806450 8.29255390 4.37471581
H 9.33715820 4.14230871 7.79035664
H 4.84734344 9.99988174 1.14315128
H 6.43120289 6.18414593 1.83910847
H 5.70132351 2.96899414 5.70422649
H 9.64583969 7.43366528 4.16380692
H 1.50114822 4.70622826 1.96360779
H 5.85793686 2.62791252 1.73130035
H 0.15066624 7.89068031 6.44003677
H 4.42764854 1.38569903 5.64181137
H 6.93778610 8.68393803 8.04706573
H 4.62016869 4.78175879 4.91784096
H -0.48225594 4.38274336 0.95404243
H 0.98506546 4.89686728 6.34001350
H 1.26325321 7.63697815 8.87314701
H 7.67842293 8.11405277 4.52975655
H 3.06220436 3.58501816 7.98343086
H 3.47009945 7.71414757 1.47673798
H 7.52903414 1.30632305 2.53147316
H 6.57860470 3.97313404 8.33405304
H 3.29490948 6.31497002 6.66387081
H 7.03421783 3.98288918 0.76075363
H 9.63864899 3.45911217 5.18156958
H 1.52564812 1.00326157 7.58110428
H -0.06704178 9.33669472 2.44706345
H 9.15995407 1.79782295 0.99223709
H 4.66382790 9.90284729 7.76491976
96
Energy/monomer =  -0.383575  +-  0.000927587  eV
O 7.74094009 6.49277496 9.04451084
O 3.83950162 8.29955196 2.96623325
O 1.40008938 2.22585893 0.07924366
O 2.19395399 1.95482969 5.46660995
O 2.52628756 4.90019798 9.44187832
O 1.68514061 6.92916441 4.11736488
O 0.65770149 7.01507568 0.15563279
O 4.58589411 0.47528267 4.88371420
O 6.83398724 4.80780315 1.09866238
O 8.59646225 4.96931076 3.28484917
O 7.90910721 4.45667934 7.23283577
O 5.68521690 2.86426353 4.23016167
O 2.11779785 1.26803970 2.56318855
O 6.98994923 7.15987492 4.16490936
O 4.76300383 1.20984578 1.69098282
O 4.05961227 3.74296522 2.03891516
O 0.34804916 8.99100971 2.14332604
O 7.28568602 8.32990932 6.82892609
O 0.42810154 5.67659473 6.53783607
O 8.17652130 2.42409754 0.75996971
O 7.90053177 1.75177956 7.70792007
O 2.86306763 4.63117409 6.64375687
O 1.33594656 4.56828451 2.68234015
O 7.35229969 9.50665951 2.60266304
O 4.54149151 8.84847641 9.71104240
O 4.43422031 6.44463730 1.10652351
O 5.62261391 5.21258354 5.77358055
O 9.57673550 0.76308823 5.98095179
O 2.06460571 0.66360760 7.93351173
O 8.42885780 2.15107155 3.78784752
O 0.60338974 8.38072014 7.48718691
O 5.49727345 0.46382767 7.41864634
H 7.67056370 5.95428658 8.26720715
H 2.94997740 8.09941578 3.41216207
H 1.56340611 1.72863615 0.90578270
H 2.48452091 2.90916872 5.50687599
H 2.23594093 3.99464798 9.45378304
H 1.16975212 6.59071922 4.83851624
H -0.20074081 6.65760660 -0.08326351
H 4.83166647 0.54375839 5.80669928
H 7.12271786 5.44907808 0.43221760
H 8.60713863 4.12806892 3.74110222
H 8.77812004 4.86616135 7.06345558
H 5.59477520 3.68297768 4.75183487
H 1.47788239 0.58144760 2.52517891
H 7.35971642 7.64029026 4.91833115
H 3.90786934 1.04128432 2.13342857
H 3.17668915 3.52486467 1.90975714
H 0.41749001 8.45629120 1.38202572
H 7.80689383 9.06244564 6.66852856
H 1.23398685 5.13249350 6.49813652
H 7.67379189 3.23210430 0.91637897
H 8.63156891 1.42880249 7.06745529
H 2.83532524 4.63071537 7.60259628
H 1.61114383 5.45345211 2.97173834
H 6.97223854 8.70227337 3.01891613
H 3.61160469 8.88521004 9.58584785
H 4.40563583 7.18515968 1.68997574
H 5.93171692 6.07920837 5.41563702
H 10.30161858 1.35308075 5.64547873
H 2.33715630 1.12594509 7.10241699
H 7.56342697 2.38225937 4.21226788
H 1.17584801 9.13811111 7.72749949
H 5.21564484 0.06035506 8.19174576
H 7.61442137 7.30178070 8.61852741
H 4.28854513 8.89312458 3.58241320
H 0.45182407 2.36197543 0.20806313
H 2.93079472 1.45316696 5.17070389
H 3.23597002 4.98935127 10.05948830
H 1.16675186 7.27108192 3.40845108
H 1.36920547 6.41329145 0.05410040
H 5.18144846 1.20490837 4.62650204
H 6.09943867 5.26127720 1.43864536
H 8.13606739 4.80512428 2.46544456
H 8.05395889 3.52448273 7.53387260
H 5.08363342 2.91510582 3.50241280
H 1.83548355 1.88555717 3.23635674
H 7.70267582 6.53089333 4.00706482
H 4.66962719 2.14482856 1.52522850
H 4.13747406 4.65962505 2.14759469
H -0.61720943 9.25515556 2.20992780
H 6.40772343 8.70522785 7.03990936
H 0.71689987 6.49699783 6.83118820
H 8.07025337 1.94281197 1.53685951
H 8.11426449 1.83427715 8.62240982
H 3.74595833 5.05305386 6.41734505
H 0.35124120 4.74625540 2.81978321
H 6.68967819 9.97220230 2.06023884
H 4.59272003 9.55382824 10.33234978
H 4.72465420 6.94039917 0.34923077
H 6.34607124 4.89455223 6.38000679
H 10.05182552 0.03166962 6.41840649
H 1.88726234 1.25511742 8.65929413
H 8.45822716 1.22457123 3.94270515
H 0.59231377 7.95433235 8.34104061
H 6.30995464 1.05775857 7.62019777
96
Energy/monomer =  -0.37389  +-  0.000864121  eV
O 5.78178835 7.39924622 6.91340399
O 9.38497543 5.20008612 1.13604999
O 1.51620448 3.93860173 4.27437115
O 2.13862562 7.70974541 7.70992279
O 4.51189089 3.38956642 1.59403694
O 8.64983177 0.23163605 8.92429924
O 4.50961208 9.64902687 8.13513660
O 7.86292076 1.55470085 5.53163385
O 5.26078129 6.42230606 0.81246090
O 1.50266171 0.99800873 0.02913475
O 7.83324432 5.58061504 3.43895054
O 4.99541664 2.84120750 4.24352551
O 2.40249252 8.57139206 3.27703285
O 4.68660736 2.68355179 8.03970718
O 3.75177932 0.48796687 4.70084572
O 7.77532196 3.01241255 3.28703761
O 0.08585644 0.01057434 4.70416689
O 5.08313370 0.84852356 0.90955448
O 1.81218815 6.63518190 5.38091660
O 7.12207413 5.30337334 8.12958908
O 7.26002693 2.35999489 8.09617424
O 6.17595291 9.38125992 5.00770473
O 1.80095541 3.42705441 1.19793320
O 8.85130501 0.80269909 1.90830994
O 3.16797829 8.60952282 0.45014763
O 9.83890724 7.82287407 1.58855057
O 7.19528580 7.84518433 1.88818741
O 4.33585262 4.83533096 6.11547565
O 8.95389938 7.10094833 5.66265106
O 1.85202920 0.64418793 7.09910011
O 2.97016144 5.35665512 9.24787712
O 9.27721310 7.44940662 8.52187634
H 5.36598253 6.68414307 6.47350788
H 9.50648880 6.13586998 1.24628592
H 1.45631576 3.72235489 3.37725806
H 2.59315348 6.94340611 8.07323647
H 3.57029963 3.56607246 1.49024677
H 8.49747086 0.21633530 9.89290810
H 4.94216728 8.95568848 7.57564354
H 7.82238865 2.17462349 4.80344009
H 5.27020645 5.55717993 1.21687412
H 1.50839901 1.00592804 -0.95659065
H 7.36772156 6.15301037 2.80620956
H 4.70543861 3.64671898 4.68325281
H 2.86526871 9.25535393 3.87310600
H 5.65544987 2.47489357 8.05209732
H 4.25449276 1.22357881 4.51350021
H 7.79496765 3.97748184 3.30689597
H -0.16263485 -0.89391804 4.89965534
H 4.30386877 0.27986625 1.20860004
H 1.64457703 5.74678230 5.06834030
H 6.26895905 5.57449102 8.50676441
H 7.51068211 2.10315800 7.18368721
H 6.21117210 8.61321259 5.57149792
H 1.62528050 2.61951447 0.70127201
H 8.53058052 1.63587475 2.27848244
H 2.92076111 8.32074738 1.36706924
H 8.90824318 7.91792679 1.53231144
H 6.55513763 7.28571320 1.39331818
H 4.21500969 4.27053642 6.86659050
H 9.01741600 7.07489395 6.66436768
H 1.15543258 0.66984749 6.46132851
H 3.53663254 4.60087204 9.23560715
H 10.20536518 7.39244938 8.43142223
H 6.58184052 7.00523376 7.20686293
H 8.78571415 5.00787449 1.88853049
H 1.72684455 3.12831044 4.81039429
H 1.87938285 7.43895531 6.81426620
H 4.55404711 2.53489876 1.15193737
H 8.33711052 1.10877514 8.63709450
H 3.88767242 9.11385155 8.62239933
H 7.12799072 0.90256691 5.40917921
H 4.46532345 6.50621223 0.29020309
H 0.59454632 0.94047165 0.22893715
H 8.04928398 6.12184906 4.22636795
H 4.72549248 3.12335396 3.36867666
H 1.52011108 8.93189240 3.11921120
H 4.32992935 1.81529236 8.07904625
H 3.15612197 0.72477287 5.43974495
H 6.86978149 2.80125141 3.33940339
H -0.72698879 0.49736977 4.83476686
H 5.25516939 0.42766517 0.07855892
H 2.13898373 7.21144772 4.68902779
H 7.80808640 5.75213242 8.63237190
H 7.20318604 3.30272007 8.13030243
H 5.23826218 9.61771774 4.98452950
H 0.94035500 3.81044960 1.27180958
H 8.77900887 0.22011566 2.62964630
H 2.49248314 9.26447582 0.30021095
H 10.22708130 7.84810257 0.71725273
H 6.69775391 8.52040482 2.29092598
H 3.63185120 5.44904137 6.02543545
H 9.89879417 6.76655149 5.51858521
H 2.07389760 -0.27024460 7.20723152
H 2.20584488 4.98950768 9.74339294
H 9.14375496 8.40335655 8.77079678
96
Energy/monomer =  -0.370122  +-  0.000725045  eV
O 6.33938980 3.85042858 6.35088348
O 2.60386562 4.59056997 5.65047550
O 2.02588391 2.50815535 8.07503796
O 9.54964447 1.45536900 6.72294807
O 0.48203719 5.90761185 4.63025713
O 3.70578098 1.26581860 0.78778076
O 6.65629578 6.60108185 7.31013870
O 3.01800442 8.72788048 3.75874901
O 4.45707130 8.77015209 9.30009365
O 8.77883339 8.25538063 2.79111290
O 7.38597775 9.81651592 0.79098320
O 5.61003017 6.17153549 9.69956017
O 2.03057861 8.39204216 0.88721085
O 0.10709763 0.36698723 9.27987480
O 1.00204372 1.77433205 1.47724342
O 5.23921394 0.19097900 2.91611862
O 1.89064646 8.07054615 6.51226997
O 7.45493317 8.39516354 5.22235298
O 7.78308439 4.95289135 4.33690071
O 2.60167503 5.82318878 8.02191544
O 9.62834358 4.00527143 0.10096169
O 5.87809277 0.93118095 5.55628014
O 0.06665134 0.45533371 4.16250372
O 4.48156643 4.30401039 3.61666203
O 9.47276306 4.22815704 7.20251465
O 7.13161182 2.89013481 0.84438962
O 9.83427048 6.83862877 8.06198502
O 5.89884615 6.36221123 2.67836475
O 8.42736435 2.59034085 3.16397095
O 4.79848433 3.47104836 9.19966316
O 3.58200836 0.22998619 7.04140472
O 0.55982298 6.22437859 1.99266529
H 6.12441158 4.79489517 6.54873466
H 1.73635483 4.89054966 5.33866358
H 1.23565304 2.14240408 7.74737263
H 9.79661179 0.66960734 7.26184082
H -0.42361376 5.64335251 4.62380028
H 2.84237003 1.37244129 1.10157013
H 7.56131935 6.81703854 7.57014465
H 3.84956646 9.22418404 3.57044411
H 5.03215265 7.99835300 9.21743393
H 8.20483971 8.13680077 3.58460236
H 7.48636150 9.05956078 1.36440849
H 5.09741020 5.33671188 9.53545952
H 2.74852753 8.08766174 0.35358429
H -0.82681465 0.25409508 9.52358055
H 0.52048874 2.55248356 1.25412369
H 4.84345818 0.69060326 2.23565960
H 2.20714998 7.35592413 7.04881954
H 7.07013512 7.87980843 5.93921757
H 8.01105976 4.15413523 3.92946434
H 2.69985008 5.40867138 7.15723991
H 8.82208157 3.59275150 0.32007027
H 5.00995922 0.59289455 5.82282543
H -0.38692188 -0.37001705 3.75247908
H 3.84126377 4.43450785 4.38511276
H 8.60665512 4.44836044 6.91385555
H 7.26128674 1.93654823 0.63488704
H 9.62288857 6.00243568 7.66533470
H 5.30362511 5.63513279 2.85986805
H 8.68885803 1.74265587 3.43789101
H 4.91529894 3.35675383 8.29369736
H 3.17993164 0.94202995 7.50802231
H 0.44337887 5.55734158 1.29751492
H 6.69491959 3.91877174 5.49387360
H 2.50183105 3.81661558 6.18011189
H 1.91561139 3.06631708 8.81226540
H 9.43835354 1.11298776 5.83667564
H 0.64210927 6.15044022 3.70406556
H 3.87442684 0.37646198 0.39112854
H 6.07981300 6.44438362 8.16995716
H 2.80216360 8.55381775 2.84066200
H 4.30439997 9.08421230 8.37773228
H 9.28342247 7.48822594 2.68276978
H 6.44964409 9.62225914 0.56960869
H 5.96389961 6.08603287 10.53634262
H 1.29418945 8.71235085 0.37528992
H 0.46289253 0.87026405 10.01769447
H 0.65119171 1.60185242 2.34933281
H 5.61324883 0.81423950 3.49317980
H 2.02803421 7.89098835 5.57372665
H 6.92148972 9.24192142 5.32352734
H 7.32579708 5.43296194 3.62772179
H 1.67201996 6.00241184 8.15012360
H 9.52630901 4.05804777 -0.86040878
H 6.02847195 1.54403973 6.25956345
H 0.99453926 0.27517319 4.12212801
H 4.13808155 3.64876413 3.05575752
H 9.61977768 3.31099510 6.97640514
H 6.37297249 3.17652321 0.37156230
H 10.17525673 7.45486450 7.38007355
H 5.37480164 7.02836990 3.06707287
H 8.01182556 2.46554136 2.31934166
H 4.34442520 2.70869923 9.49719620
H 2.94973755 -0.40475655 6.72768211
H 0.91106087 7.03560257 1.64694500
96
Energy/monomer =  -0.375082  +-  0.000812247  eV
O 1.55773926 8.01545525 2.53307724
O 9.11387825 9.58936214 1.81776834
O 1.55857253 1.84130478 7.01706791
O 9.13299561 4.60333586 1.45694733
O 4.13834858 2.04986954 3.46311450
O 6.14796638 3.84648705 3.62662888
O 5.30993843 8.05203152 7.04564476
O 2.22969484 5.39005089 8.88017273
O 4.44748688 5.69125557 0.38337040
O 8.66786194 4.51115227 5.89929199
O 5.57404613 3.05315042 9.16898155
O 2.10170746 3.90537262 4.86171150
O 4.17751312 5.74283409 5.91078186
O 9.14949799 7.57639408 5.93809509
O 2.09868431 8.84494400 4.94902992
O 8.48835182 5.39012241 8.52019501
O 8.06776047 9.69413280 8.98964310
O 0.61980438 1.15909958 4.44124126
O 5.39473152 3.25531244 6.37643242
O 3.16820335 1.50057030 0.56736374
O 4.65134621 6.22198439 3.01310539
O 5.49735641 8.18395805 9.69920921
O 4.40547752 9.17043304 3.45905113
O 8.17447853 0.66698933 5.79039145
O 1.21827888 3.28197861 0.27509406
O 0.13508415 5.65119362 3.94045281
O 8.33357048 2.22440147 2.82298660
O 2.60553408 8.73084450 9.80691433
O 7.07219315 8.73117733 4.35141087
O 8.75001812 2.45779657 8.55028343
O 1.79726028 8.00633240 7.45289803
O 4.10308170 0.50094128 6.50184202
H 1.66907120 8.17824173 3.46480942
H 8.57632065 9.16792774 2.48594594
H 0.86928606 2.16908741 7.64426327
H 9.86641502 4.16198730 1.03141975
H 4.54921770 1.15524292 3.41395998
H 6.99916649 3.43254185 3.36309052
H 6.00920677 8.20602894 6.35717678
H 2.24444151 6.08037758 8.21430969
H 5.11838436 6.35295105 0.33690643
H 8.96592426 3.63167000 5.81634140
H 5.02865982 2.38685727 9.63314438
H 2.73214531 3.30806732 4.38110447
H 4.63597107 5.01970100 6.30364990
H 8.47372246 7.76159573 5.26258850
H 2.06283092 8.51710796 5.80924225
H 8.71322060 6.20477962 8.23782635
H 7.17629528 9.64309216 9.30114079
H 0.99987984 1.82534218 5.02562523
H 5.56477261 3.17643619 7.29928112
H 2.59653282 2.22750378 0.22344971
H 5.44958115 5.66074038 3.09651756
H 4.58619213 8.47423935 9.91370869
H 4.52115536 8.35750389 2.90208769
H 8.06159401 0.48580074 6.71631050
H 0.54972839 2.80955505 -0.27495924
H 0.76935673 4.99994469 4.26964712
H 8.51236534 2.89889526 2.11379623
H 2.67483068 9.63649178 10.14707184
H 7.23545837 9.59544754 4.79505444
H 8.18484879 3.19966221 8.78768158
H 0.86467361 8.27184486 7.42413139
H 3.43590736 0.62777233 7.15875959
H 1.11674309 7.20859337 2.54316521
H 9.94111443 9.07757378 1.87549245
H 1.85138881 2.70707989 6.76176548
H 8.58774281 4.98592854 0.76371956
H 4.85905743 2.67124557 3.44451404
H 6.08934593 3.87858582 4.59217834
H 4.82651329 8.92849350 6.87752676
H 2.95048189 5.62992668 9.42581940
H 4.25582790 5.79953718 1.31045628
H 9.14157867 5.08493996 5.27783203
H 5.13801384 3.85333180 9.41096115
H 2.58488846 4.60377121 5.26311207
H 4.49097443 6.54059029 6.37905121
H 9.82872009 7.26787472 5.35281754
H 1.38264370 9.52307606 4.76682663
H 8.60390472 4.87973404 7.70656919
H 8.61947632 9.49821186 9.74191093
H 0.07002831 1.64085388 3.79867458
H 5.15681934 2.39542055 6.05131340
H 3.15375519 1.69575691 1.50483704
H 4.35468102 6.23163891 3.90999031
H 5.46779060 8.09144592 8.73177052
H 3.57855225 8.93811989 3.92420101
H 9.09706306 0.76335526 5.56558895
H 1.49423409 4.05668259 -0.24419256
H -0.22024441 5.20001030 3.22930026
H 8.36342239 1.35674477 2.49165154
H 2.19251919 8.26849365 10.49151325
H 6.22328186 8.81291676 3.94065762
H 8.39879704 1.71297932 9.01903725
H 2.06060028 8.53332329 8.20818520
H 3.55390549 0.56367207 5.73027515
96
Energy/monomer =  -0.370787  +-  0.000918378  eV
O 1.29739189 0.40414047 6.02671623
O 8.98810005 9.03706360 7.22927856
O 0.21600445 3.02250481 4.96851444
O 5.86278820 2.45810413 2.42942619
O 7.20017481 4.79174042 3.59301305
O 5.78327370 0.90171432 7.83232498
O 5.21600914 7.74337959 2.13560772
O 1.20415306 5.38366890 4.16146469
O 3.38304901 3.24262094 3.63286495
O 8.26291180 2.08400726 7.48490143
O 3.31634331 5.65093899 0.70148468
O 7.37282372 8.26724434 5.19493675
O 6.22863388 4.87864685 0.54233932
O 3.02503395 8.19086647 0.03971863
O 0.75925064 8.27061462 3.97167587
O 0.43072891 5.99623394 7.91383266
O 6.11491776 4.69256735 7.68259048
O 2.07671738 3.86063957 9.00523472
O 0.74918652 9.27208900 1.16946411
O 4.16940689 2.93815899 7.06652451
O 9.36246109 5.61588097 2.15191078
O 8.17828178 0.81402779 4.40277481
O 8.62970734 3.34001923 9.75995445
O 8.52006149 4.88705444 6.28891897
O 2.32725143 7.83780098 7.31521988
O 4.00497246 6.05821419 3.89905143
O 9.16932869 1.57856941 1.93025589
O 3.92866397 0.50826454 1.34354973
O 8.90436554 7.34037209 9.57428741
O 1.60380173 2.89018106 1.62484741
O 6.81586075 8.99454689 0.25082016
O 4.75385141 7.05966473 6.28120756
H 1.24641228 -0.16443443 5.26373672
H 9.11304855 8.57010460 8.11850548
H 0.79801434 2.40719986 5.45309687
H 6.68982267 1.98093939 2.34255409
H 7.75687170 4.38139343 4.29910851
H 5.17273998 1.63215828 7.71247864
H 4.68792152 7.22575569 2.82008743
H 0.67273617 5.41519547 3.34928513
H 4.26198196 3.05570793 3.30100250
H 8.46875477 2.61741829 8.26871109
H 2.98351097 5.52332687 1.60858727
H 7.66971016 7.34800148 4.95784569
H 6.63856125 5.62646484 1.01969147
H 3.49178314 8.83713722 0.57073975
H 0.87155724 7.35242176 4.20776176
H -0.18154335 5.56824780 7.29084778
H 6.41680241 5.08586550 8.54135418
H 1.52037239 4.50297832 8.53801727
H 1.50721836 8.81205273 0.70899391
H 3.79718208 2.88996124 6.17032146
H 9.46059036 4.90762711 1.53616905
H 7.61808395 0.06091499 4.56078911
H 8.80806732 2.54604530 10.33275032
H 7.86627960 4.74601078 7.02561808
H 2.18374825 8.75378418 7.00418472
H 4.17951012 6.53188515 4.71029377
H 9.56814003 0.72734833 1.66956139
H 4.73495865 0.98617744 1.51038933
H 9.51436615 7.35948896 10.29422951
H 1.62062359 3.11390066 0.69726944
H 7.44098663 8.42252731 -0.09610558
H 5.24145412 7.87663889 6.06218243
H 0.58622360 0.09010506 6.57140160
H 8.40056038 9.76362610 7.46043158
H 0.75372052 3.78964138 4.56419754
H 5.91923809 3.02895737 1.66684723
H 6.48018932 4.06616592 3.41291237
H 5.66514969 0.57700157 8.70610046
H 5.18976021 8.61069775 2.52620602
H 2.12580824 5.61924934 3.98083496
H 2.83558655 3.06086493 2.84324837
H 7.34455109 1.68940163 7.58073807
H 2.92040062 5.00270510 0.14173126
H 7.87295723 8.52893257 5.96902275
H 5.27817535 5.01054382 0.54614258
H 3.27518463 7.30028152 0.36233139
H -0.11343956 8.48553085 4.25770950
H 0.99576187 6.62504101 7.40386724
H 5.97663784 5.46061325 7.14579821
H 2.83781815 3.71489525 8.42912865
H 0.83625698 9.03811169 2.07551384
H 4.95894623 3.48871136 7.05383587
H 8.63973713 5.38463831 2.72994041
H 8.26227760 1.39316559 5.16660023
H 7.96676636 3.87221527 10.19692993
H 8.79773903 4.00678444 6.05728054
H 2.43950081 7.92556763 8.30031872
H 4.44358253 5.25084114 4.09507799
H 9.05954170 1.53195953 2.92011452
H 3.25641608 1.16448021 1.59336758
H 9.34329224 6.77786350 8.87818146
H 0.88850880 2.28681946 1.70583534
H 6.35062790 8.32967377 0.82791901
H 4.02599669 7.38205862 6.80708122
96
Energy/monomer =  -0.390871  +-  0.000901766  eV
O 1.35391426 2.81950760 5.70426178
O 5.59487343 6.88113308 4.30788469
O 7.61260176 5.57024574 5.65037251
O 6.45714426 9.41317272 5.33175850
O 3.03385043 7.08822250 1.04814637
O 1.41434669 6.28234673 8.77124023
O 8.37855911 2.02537155 7.60763931
O 6.11908340 6.77735519 9.58131790
O 9.28573799 3.59410620 2.41470003
O 5.27806187 3.33409691 3.11105347
O 7.26581955 0.06084247 1.11668777
O 2.95899773 4.80919838 2.22023964
O 6.17015839 2.72205734 0.47848511
O 0.76345825 0.37637329 7.81984329
O 4.89659691 8.53859329 7.78082466
O 8.38672161 6.71559048 8.13505745
O 7.04475880 5.30883646 2.00494719
O 1.26261520 9.76673889 5.28268909
O 4.96121788 8.63470173 2.22377014
O 1.07460403 8.34926033 2.81742668
O 4.06969261 3.29013681 6.87388802
O 3.89345622 0.81014252 4.23991585
O 2.97766304 5.28221321 4.85831499
O 6.56438828 2.99389696 5.51788616
O 9.25223732 3.84196854 9.42078304
O 4.35498142 4.61981392 9.22973061
O 8.78911781 0.54732513 3.68305969
O 0.17517394 5.80519867 3.90308380
O 0.29936600 0.06728077 0.76449203
O 2.11724567 2.38933849 1.30580711
O 3.35078812 0.96148491 8.57621574
O 2.52678466 7.66205883 6.40055370
H 2.31526756 2.83905029 5.73785019
H 4.72564697 6.51177692 4.41765022
H 8.34149170 5.77878380 5.05639553
H 6.36419392 8.49432087 5.13493919
H 2.99426985 6.28557587 1.60738182
H 1.64381981 6.86266327 8.07761002
H 7.71299171 2.46012115 7.03628731
H 5.70884132 7.46950531 9.07262230
H 9.70900917 4.06212091 3.16532040
H 4.51150227 3.93110847 2.80485535
H 6.79049778 0.79606789 0.69847298
H 2.67453384 3.96172905 1.84213257
H 5.57126617 3.27890778 0.05160522
H 0.83850765 0.09946251 6.83863068
H 4.63305473 9.26455688 8.30454636
H 9.28623295 6.78492832 8.42314816
H 6.34265041 4.78089142 2.45378256
H 0.42671776 9.91526031 4.81858730
H 5.86063766 8.74619579 1.90545082
H 1.57699776 8.89745522 3.41597939
H 4.97865534 3.09861374 6.51507759
H 3.98029971 1.60191917 3.81346512
H 2.70526505 6.00464153 5.37908697
H 6.11703873 3.02803612 4.66014290
H 9.42023468 3.98311806 10.33194542
H 4.85776615 5.36964226 9.29200840
H 8.61754608 1.41373253 3.51799393
H 0.95465857 5.53870392 4.40159607
H 0.66577148 -0.50552177 1.39065361
H 1.18196011 2.21377945 1.41500092
H 3.77838898 1.71865654 8.18683434
H 2.15501833 8.43721294 5.97631121
H 1.13850594 2.17024231 6.34822464
H 5.51147842 7.36756325 3.44792461
H 6.87241459 5.89476871 5.10524797
H 7.29067707 9.68444633 4.90996742
H 3.85917854 7.56586456 1.23415601
H 1.94123554 6.52407837 9.57353210
H 8.54901505 2.69234657 8.29442692
H 7.01693630 6.72362518 9.24558830
H 8.49993324 4.09418869 2.25759220
H 5.61163902 2.85200310 2.30101395
H 8.18540478 0.21408276 0.89484978
H 2.69051743 4.88047218 3.12757492
H 6.95781326 2.99588013 0.08589172
H -0.03703403 0.95757866 7.79886627
H 5.69001770 8.92392731 7.38537979
H 8.27221870 6.14074039 7.36256886
H 6.64044666 5.89505959 1.38491917
H 1.87963104 10.43031120 4.99833870
H 4.72700119 9.44669247 2.74579048
H 1.73071098 7.85589981 2.33169556
H 4.25164223 3.93131351 7.61368370
H 4.71511745 0.51990509 4.61047935
H 3.24153328 4.62643337 5.47150373
H 7.11544418 3.80214739 5.57295370
H 9.74739647 4.47685623 8.91518879
H 3.46268654 4.67568779 9.56457520
H 8.57962227 0.07917213 2.89498901
H 0.26980239 6.70754433 3.51153660
H 0.69679642 -0.09332085 -0.07776070
H 2.37084961 1.90961218 0.48612213
H 2.42450714 0.91675377 8.18741035
H 3.22414899 8.06487942 6.92332172
96
Energy/monomer =  -0.372278  +-  0.000857369  eV
O 3.15568352 3.01242256 0.13453293
O 0.75085068 9.20745373 6.51311445
O 4.80332232 9.35162449 4.44140530
O 4.54830122 2.19160652 7.86935616
O 2.48685360 6.21176147 9.04992008
O 4.59481335 3.39335346 3.43082047
O 5.08209229 6.01185799 8.59898758
O 7.83887577 6.04890442 2.50176620
O 4.61963177 1.07743454 2.27200842
O 2.66427660 5.67564201 5.40747833
O 7.19085979 1.30936074 8.77525139
O 6.79589653 2.17463684 1.48144341
O 7.52504349 5.30655098 5.27661514
O 5.08340836 6.76431656 5.92330170
O 6.81104469 4.72354507 0.50385094
O 9.51220131 5.51055908 9.81976604
O 0.40220261 0.50823116 1.48498917
O 7.58063698 0.74888229 4.47050762
O 0.38771152 7.46689224 1.59845734
O 9.83837128 1.12030792 8.52715874
O 4.29075241 7.47089481 2.39890289
O 6.07808399 2.95448685 5.79866600
O 0.30991936 3.63805199 2.15416098
O 2.75611115 9.30768299 0.71472073
O 2.53695297 5.40702915 2.44823098
O 2.16291428 3.04866982 5.04666710
O 7.47853661 8.69794083 6.30695724
O 1.32384539 3.59521675 7.98380756
O 5.32891846 8.74831963 8.59430695
O 0.31810093 6.60878563 6.77354431
O 0.34130096 0.88789368 4.17943001
O 3.56880355 9.82383442 6.96579981
H 2.70406532 3.27564049 -0.67402840
H 0.33348846 9.92245674 7.05348253
H 4.57298136 8.65301991 3.88948226
H 3.98361063 1.43060589 7.69545937
H 2.12760639 5.35902023 8.81932449
H 4.04513645 4.04705811 3.04809570
H 5.18552399 6.96227455 8.63047028
H 8.76166916 6.25453377 2.40725327
H 4.77531719 0.54887867 3.03226662
H 3.46788454 6.15239906 5.61806870
H 7.09241056 1.52600551 9.76277733
H 6.07515717 1.64004135 1.86694336
H 7.18035889 4.50102043 5.62533188
H 4.95454788 6.44164371 6.82944870
H 7.15842438 5.09739065 1.32361412
H 8.58069038 5.33213615 9.71792698
H 1.27889252 0.22823048 1.23719120
H 7.77350235 0.03270340 5.13505173
H 1.28968620 7.20598698 1.33048820
H 8.89784241 1.26288605 8.38466549
H 3.59916735 6.74273586 2.43618774
H 5.42330074 2.91196632 6.47907257
H 0.63586807 2.90333939 1.69541657
H 3.22241592 8.68376541 1.32132816
H 1.88526917 4.70170403 2.34092855
H 2.29433060 4.03306770 5.02269936
H 8.22930908 8.11587715 6.36417770
H 1.49214971 3.35110283 7.07863998
H 4.84598160 9.26143551 7.98272705
H 0.48793697 6.26150894 7.60161591
H -0.57115555 0.93223763 4.29576778
H 3.81874824 9.69307995 6.09254217
H 3.33166885 3.78627968 0.65332031
H 0.69412231 9.63833141 5.64127350
H 5.59275293 9.11175823 4.99299479
H 4.17348671 2.48261881 8.68774605
H 3.35065436 6.13280106 8.76317406
H 4.50857449 2.58320236 2.90329361
H 5.60921097 5.69249725 9.37349129
H 7.66774559 5.70224190 3.40059280
H 4.10119152 0.61372566 1.61290169
H 1.97613621 6.05065346 5.98720932
H 6.30952311 1.57014787 8.46258354
H 7.54884338 2.02739716 2.04698181
H 8.49042511 5.28055000 5.30607605
H 5.91282940 6.36961174 5.65045547
H 6.66928482 3.82180977 0.65278053
H 9.53955460 6.24048996 10.45457077
H 0.48771477 0.66827583 2.47093773
H 6.86318398 1.22239304 4.89805317
H 0.19314671 8.40538788 1.37752342
H 9.87256622 0.94162750 9.47714996
H 5.12335014 7.08276272 2.66502762
H 5.64526844 3.30194473 5.01607895
H 0.09759903 4.28448963 1.52772748
H 2.89549637 8.87357521 -0.08981133
H 2.36468887 5.76658916 3.27901316
H 2.99533081 2.66166878 4.80383301
H 6.79004097 8.29573059 6.87192154
H 0.99944192 2.76002884 8.31493473
H 6.06941605 9.33696938 8.80795097
H 0.51411629 7.56338787 6.88888741
H 0.75015640 1.66602516 4.58404827
H 2.58649874 9.67398357 7.00696468
96
Energy/monomer =  -0.377503  +-  0.000879494  eV
O 5.13873291 4.67584705 2.13958740
O 0.82185745 7.46673107 3.80474901
O 3.44206047 9.45744801 0.86277586
O 0.02100123 6.15572071 9.61375237
O 7.91952324 2.85927200 4.10288906
O 5.22545719 2.34808254 3.68805313
O 6.70505142 7.76347160 3.72835541
O 1.40471935 1.82820129 5.38840866
O 0.98017693 2.18243408 9.24132252
O 0.85908508 9.75598335 2.11020660
O 7.75328827 4.53174019 1.17704582
O 6.75917625 4.79048729 5.70192719
O 7.84130859 4.33814812 8.25886154
O 7.79015160 7.96743774 8.14419556
O 0.57721329 3.79786921 7.05376244
O 5.82176304 0.07358551 2.30442858
O 4.05151749 2.31104922 6.22944641
O 4.62199211 0.58144379 8.28772926
O 3.51439524 6.99916458 2.01091576
O 2.21931458 4.70994473 1.31139278
O 1.85648632 7.39654541 8.08024025
O 2.88314915 8.66410637 5.51861572
O 0.11597443 9.72606659 8.06666279
O 0.61232758 2.80955076 2.80523968
O 8.53391266 6.92712688 5.70929813
O 8.06669998 1.26919365 1.13433075
O 3.94662762 4.53271389 8.95679474
O 4.63745117 5.97773743 4.68087196
O 2.79275894 5.31794310 6.58205509
O 7.16442299 1.59693146 8.44275856
O 8.32051849 1.04579735 6.09372997
O 5.55315590 8.49679661 6.34209919
H 5.25255394 3.82627964 2.62617683
H 0.23920631 6.91492844 4.32816648
H 3.21773815 8.51783371 0.85358399
H 0.76453406 6.47526026 9.11709023
H 7.00353384 2.67598343 3.88444448
H 4.94186020 2.21447468 4.60598755
H 7.55710983 7.46560287 4.10234737
H 2.33461285 1.78251457 5.74409485
H 0.96986961 2.70481253 8.42268085
H 0.96953583 9.05135918 2.74419022
H 8.51793003 5.06306744 1.25782204
H 7.38112831 4.36866188 5.05985165
H 7.79750061 3.43884850 8.49414444
H 7.04477501 8.08902168 7.56224823
H 0.66245461 2.95924234 6.47331047
H 5.06173611 -0.13443375 1.73778152
H 4.04653645 3.24470758 6.51865864
H 4.16005707 0.16433334 8.99462891
H 3.18077445 6.13467026 2.04574585
H 1.87780571 4.06080246 1.93896437
H 2.63406277 7.76793766 8.36918068
H 2.31227875 9.42531013 5.37649155
H 0.56981659 10.20608711 8.72590351
H 0.47351074 2.19926643 2.13297653
H 7.96456528 6.13290405 5.85058260
H 7.95462036 2.09161186 1.52785492
H 3.65824604 4.67211151 9.89542389
H 4.48039961 5.59669113 3.84480715
H 3.23611832 4.97205067 7.38419151
H 7.42251062 1.29869747 9.36353683
H 8.00724411 1.22178459 6.97448921
H 6.19451237 8.53925991 5.61945152
H 6.02636528 4.86959076 1.89030838
H 1.41712189 6.89624214 3.32577276
H 2.62846804 9.71007061 1.27262115
H -0.67551988 6.78388834 9.38408852
H 8.20270061 2.16715622 4.71984053
H 5.28371239 1.48437881 3.21646881
H 5.92447472 7.28788567 4.08242989
H 1.46256065 2.22206879 4.48310852
H 1.56882286 2.71845961 9.70970726
H -0.08837414 9.85476112 1.94868469
H 7.70051670 4.46346188 0.20444107
H 7.07358742 4.61998940 6.56875134
H 8.79097366 4.41147804 8.08422852
H 8.29992485 8.77624893 8.23540497
H 1.34678650 4.33028841 6.78932571
H 6.29010201 -0.79768372 2.48195124
H 4.28921223 1.92553198 7.08690548
H 4.70925713 -0.10146713 7.65254784
H 4.47687864 6.94990921 2.05236435
H 1.48837662 5.01085472 0.80581188
H 2.17933512 6.85698318 7.34433174
H 2.33810329 7.97338295 5.09842873
H 0.61920929 8.97922897 7.78820705
H -0.23922729 2.86959505 3.25972557
H 8.46989632 7.43414974 6.53825760
H 7.29135895 0.81627083 1.43005753
H 4.90798569 4.58955479 9.05778122
H 5.29403830 5.35847282 5.07554436
H 3.46800232 5.72437620 6.02508068
H 6.44589949 1.09385109 8.16423416
H 9.12051392 0.59844208 6.28100967
H 4.73881626 8.49424839 5.87848616
96
Energy/monomer =  -0.369088  +-  0.000826414  eV
O 9.80118370 7.07258701 8.81392097
O 2.02439022 0.59698200 6.09673500
O 3.69572449 3.66272736 8.84217072
O 9.46862984 3.20760584 4.48908234
O 3.32951117 5.98736572 7.35536146
O 4.27490997 4.32058907 4.43952179
O 6.64442635 7.73864937 4.31768227
O 6.22612333 6.60739899 1.20681000
O 1.91788673 3.29366636 3.05495501
O 8.61817837 0.88291931 9.38526154
O 6.42003918 3.24769020 5.56872749
O 1.15194702 7.07139778 4.45870304
O 8.39674759 0.68875885 4.16598511
O 7.96484947 7.82095623 6.93495941
O 7.25451851 3.51294851 8.11666298
O 8.23028946 8.40040398 0.89078903
O 2.16767693 5.08028793 0.72320968
O 5.91984367 6.96440220 8.27318192
O 4.11064529 7.28682899 3.52455521
O 2.19280815 8.39179134 8.41305733
O 3.04808712 0.44397742 2.40393066
O 0.15572071 2.10031509 7.13694191
O 0.55333138 9.11132240 2.76805997
O 5.43392944 9.85550213 8.67959595
O 4.51644897 0.24051762 4.74062061
O 6.64594078 0.51297760 6.38076591
O 3.72586155 7.43199921 0.70306015
O 8.47030449 5.68123436 4.98697948
O 6.49674988 1.80148458 2.49535942
O 0.05473899 4.50126934 8.68304825
O 3.03586960 0.98494720 9.47378349
O 6.00401878 3.88207817 0.61111313
H 9.79202843 6.12470818 8.71591759
H 2.14492321 -0.01852512 6.77681065
H 3.25794125 2.86601639 9.01390362
H 9.83628941 3.24133778 5.37768555
H 3.43732643 5.21884155 7.88535595
H 3.75783825 4.77525330 5.06808472
H 7.06854439 6.94989586 4.59694576
H 6.74492979 7.36382294 1.41715622
H 1.07703781 3.39523220 3.50226068
H 8.65945721 1.52495193 10.15193558
H 5.51543713 3.50311279 5.22454834
H 2.07712936 7.04385948 4.33405685
H 7.84675217 0.16965866 4.73734665
H 7.64545250 8.61536407 6.56723404
H 6.99570656 3.51971483 7.14880180
H 8.21445179 9.19454002 0.34713078
H 1.96296883 4.48575211 1.46956766
H 6.12018585 6.84382820 9.24408913
H 4.28339720 6.30076981 3.49548721
H 1.36149216 8.01062584 8.53604126
H 2.17742586 0.12519456 2.53447723
H -0.17997456 1.61163330 7.80640030
H -0.14002609 8.73513412 2.19829845
H 5.85524750 10.19697189 7.84803677
H 4.10946274 0.47339153 3.89711237
H 6.87396812 1.44648361 6.50810814
H 3.26878548 7.93079948 -0.00132370
H 8.56538010 4.74263954 4.81122923
H 6.11441040 2.46474767 1.95307875
H 0.49258047 3.90612698 8.10224342
H 3.93970108 0.78137589 9.20286465
H 6.22049093 4.78130817 0.94876647
H 9.29145432 7.32177353 8.07203484
H 2.95332813 0.62773800 5.78702593
H 4.41184664 3.60336113 9.47691917
H 9.05101967 2.37256002 4.52175903
H 4.14737797 6.46787262 7.52811575
H 3.61910725 3.88171577 3.94257736
H 5.80898285 7.57705307 3.88533306
H 5.35298586 7.01825333 1.11353302
H 1.95731544 2.43745947 2.67300415
H 7.88648033 1.25103760 8.94445419
H 6.76916027 2.91499710 4.78258324
H 0.85950661 7.86571312 3.97576046
H 7.74505615 0.94002914 3.46720886
H 8.10767746 7.16226959 6.24915695
H 8.16087914 3.82107353 8.13044548
H 8.73214149 7.79465675 0.42749691
H 2.63111496 4.54242706 0.08210103
H 6.80990219 6.98951721 7.80925179
H 4.12617588 7.60364342 2.66474915
H 2.62889862 7.71293068 7.82891273
H 3.15089655 0.40967172 1.47427368
H 0.84974575 1.56065941 6.77896881
H -0.00445175 9.69562149 3.30756187
H 5.46910858 8.87139606 8.66482258
H 4.55480862 -0.71899033 4.77552986
H 5.86010742 0.48743248 5.86269474
H 3.14649868 6.60864449 0.60208511
H 9.40703583 5.99219894 4.85477734
H 5.72215271 1.50114691 2.90260744
H 0.64984477 4.76983452 9.38195610
H 2.49763870 0.19567680 9.42830753
H 6.46236467 3.86140919 -0.22380926
96
Energy/monomer =  -0.401823  +-  0.00088164  eV
O 9.09768486 8.18289089 9.06459618
O 9.40966415 6.37956810 1.24992371
O 8.18319416 2.85154343 2.39079309
O 8.82738018 6.62388706 6.89212036
O 3.28404903 5.04123688 9.85585976
O 3.44963932 2.58358669 1.47749329
O 6.81645393 6.27851295 1.20780945
O 4.43185043 6.18258667 2.66278458
O 3.84391403 8.60993862 6.33326149
O 1.74050713 9.09706306 8.00072479
O 6.39610291 3.74954581 9.79417610
O 5.81942368 9.48088646 4.55557728
O 8.43853378 9.61691475 5.72856903
O 1.46094704 5.21123886 6.86773300
O 1.60104370 1.56687164 9.33753395
O 6.23110294 3.93947983 3.96589088
O 1.99300575 2.71397209 3.73883772
O 4.45756149 2.26301384 5.09675980
O 4.85208416 6.08714390 7.83380508
O 2.67198563 7.87127113 0.32642651
O 8.86685848 1.51913655 9.68178749
O 2.25872707 6.88533592 4.57749367
O 0.06504440 0.92999268 3.64401269
O 1.87675858 2.29456925 6.74888659
O 5.05512714 2.15016556 8.07372761
O 0.75897408 3.97776604 1.51446998
O 7.04969597 4.35281754 6.64666367
O 5.69040203 0.94473267 1.54489589
O 0.95339203 8.29800510 2.57340908
O 5.63642263 8.48637581 0.08829308
O 9.42152023 3.43185043 7.75428581
O 7.01758957 0.27137375 8.07152653
H 9.93570709 8.61931801 8.77264595
H 9.87367153 7.11214447 1.66762924
H 8.77498150 3.07453156 1.67860723
H 8.33690929 5.78989029 7.04146194
H 3.67530823 4.42473602 10.41569805
H 2.88722229 2.18384457 0.75024796
H 6.40667915 6.06148529 2.02648163
H 4.70885324 5.48942184 3.22537994
H 4.14052391 7.89254618 6.93480587
H 2.42373276 9.09336281 7.25263214
H 6.59774590 3.10303855 10.50683022
H 6.73506546 9.38312340 4.89056873
H 8.87491989 8.76580620 5.73736954
H 0.66547394 5.73546696 6.77610016
H 1.75001526 1.81096458 8.41978645
H 6.91012764 3.71730804 3.33224678
H 2.85143661 2.38773918 4.09599304
H 4.81329918 1.38422966 4.91086769
H 5.39464283 6.61437607 8.43008327
H 2.30835342 8.34367371 -0.39862061
H 8.91280365 2.33669782 9.16699028
H 2.15319443 6.17925072 5.29339600
H -0.56568909 1.46516323 3.15666866
H 1.48219299 2.55872297 5.97257042
H 5.48852158 2.75428009 8.74749374
H 1.49241829 3.84227180 0.86892027
H 6.32638550 4.79854202 7.11491394
H 4.88270855 1.49436951 1.38278377
H 1.33438110 7.96714115 3.39874554
H 6.15386438 7.88447857 0.65125465
H 10.23266983 3.90573692 7.54766464
H 6.24286222 0.92552185 7.92944670
H 9.29538345 7.53715992 9.76862526
H 9.83337593 5.49491787 1.19618988
H 7.61377525 2.10076332 2.13559842
H 8.83886719 7.09517288 7.69778442
H 3.21017814 5.90199280 10.30452156
H 2.79497147 2.52554607 2.22905731
H 7.76443481 6.31880379 1.26698303
H 3.65524673 6.53811264 3.05423737
H 4.60344124 8.95129013 5.82984400
H 1.91312075 9.96496010 8.41754913
H 6.47021008 4.60903311 10.17321777
H 5.90114594 9.83707237 3.67420578
H 8.03724289 9.71515083 6.59241486
H 1.80124092 5.50382423 7.70809174
H 0.66648483 1.54615688 9.41445541
H 6.58798122 4.09507751 4.85642242
H 1.35079193 2.03384018 3.61965799
H 5.02565575 2.86452103 4.63826752
H 4.29664087 5.52587223 8.41823578
H 2.06570053 7.87431097 1.09798527
H 8.30462837 0.94813257 9.11147881
H 2.83661270 7.50922203 5.03963852
H -0.44003105 0.48793411 4.35794258
H 2.75610733 2.53369689 6.55276966
H 5.15030670 2.63295937 7.23744869
H 1.15787125 3.85400581 2.37397933
H 7.60294151 4.04218102 7.33269882
H 5.64241123 0.16229630 0.97449917
H 0.67416382 9.16569710 2.81015253
H 4.72800016 8.26796913 0.31652451
H 9.53306198 2.69389915 7.16159630
H 6.71689892 -0.27891159 8.77562237
96
Energy/monomer =  -0.383957  +-  0.000775114  eV
O 2.90388107 9.83630848 0.90842819
O 9.83529854 3.06644440 7.77237368
O 7.25435162 5.33279324 2.46698809
O 3.94026256 9.79320335 8.36869812
O 8.39081383 2.96494293 1.04975653
O 6.63787079 0.38547421 7.60073090
O 2.30503845 4.18049049 9.05315018
O 4.15781069 2.08891678 2.02619934
O 1.33256912 4.00172710 5.48745346
O 6.82866955 2.97723389 3.90026474
O 3.72873306 2.54681253 7.37392998
O 2.88211060 9.49085808 4.84517384
O 0.88652039 8.40372276 6.53055191
O 3.60904503 7.70627308 2.50744247
O 0.51101303 0.81593323 9.52980614
O 5.09059238 7.25331497 4.87313271
O 6.76389313 3.37073708 6.66736603
O 2.02909470 2.06022453 3.47478294
O 3.95829535 6.90340424 8.33326817
O 7.21474266 6.29740143 6.18918514
O 6.02720213 2.37529302 9.59391975
O 9.79870892 6.34327316 4.81392479
O 1.35131454 6.89608383 8.71974182
O 5.43262863 6.55319214 0.69687891
O 3.82872963 5.13609028 6.15441561
O 9.12026787 0.73460197 6.27068043
O 7.18965340 7.54088593 8.59727478
O 5.55859661 0.77032661 5.23479319
O 8.77725983 1.06521797 3.39213371
O 2.98710823 4.86079502 1.76684380
O 9.37793732 8.16100883 0.46299934
O 8.35981083 7.91256571 2.99168015
H 3.00387192 9.04738331 1.46894264
H 8.90002728 3.30754089 7.69253635
H 7.90446281 4.91039944 1.92740536
H 4.85937405 10.00896931 8.39060593
H 8.72169209 2.15015793 1.38075137
H 6.62253761 1.17492580 8.10512161
H 1.42251015 3.83674812 8.83964920
H 3.39606047 2.17284012 2.56962967
H 0.88398361 4.78007078 5.22470236
H 6.28571796 2.21975708 4.20921326
H 3.04956770 2.88575006 8.03845596
H 2.94058609 8.86367226 4.11682224
H 1.66542816 8.65575600 5.97438431
H 4.32170486 7.62238884 3.17617035
H 1.28109360 0.95451641 10.08579445
H 5.96542645 6.96196365 5.25165653
H 7.00125885 3.18888569 5.78466082
H 1.91495132 2.79066467 4.10394478
H 4.15434980 7.85179520 8.26985645
H 8.12793922 6.08089876 6.02489471
H 5.39847326 2.35783982 10.36261177
H 9.28711796 6.73897171 4.10695076
H 2.34475899 6.95648575 8.84008121
H 4.72212601 6.76443195 1.30180478
H 2.87808609 4.91005135 5.96155596
H 8.34071541 0.77917862 6.75146389
H 7.04815292 8.47392273 8.26113892
H 5.17890358 -0.06074715 4.98844385
H 8.40904999 0.20639992 3.30638218
H 3.64123154 4.20340061 1.90662956
H 8.75278091 8.02432251 -0.28011513
H 8.67230320 8.19158173 2.14946461
H 3.15862656 9.59252739 0.02022743
H 9.87111187 2.24892426 8.32066536
H 7.09955692 4.64378738 3.11899304
H 3.50164652 10.61874771 8.16576004
H 7.51925659 2.74147797 0.75868535
H 6.25439835 0.62552071 6.76646423
H 2.20248222 5.09860039 8.82672882
H 3.93990326 1.23603821 1.68003845
H 0.82732201 3.67151880 6.20693111
H 7.52372360 2.53521729 3.36926651
H 3.87843704 3.35400391 6.79469109
H 2.37747192 10.26367378 4.53576946
H 0.25990677 9.19506264 6.45624161
H 3.12889481 6.89130211 2.52064896
H 0.03852463 0.06749058 9.87840080
H 4.46649361 6.54767036 5.08314800
H 6.58720589 4.29956913 6.68514013
H 1.35823059 2.18209076 2.80895233
H 4.41487455 6.73572922 9.13527775
H 7.12488937 6.66511726 7.09570599
H 5.58823442 2.90631390 8.86514091
H 10.11191559 7.05592728 5.37546158
H 1.13530350 7.39525223 7.86351728
H 6.00022888 5.99543238 1.28983295
H 3.98083782 5.61493397 6.95572853
H 9.55838203 1.49890327 6.59887218
H 6.39420319 7.27648735 9.11299896
H 4.78717613 1.18186188 5.66407394
H 8.70326996 1.16357136 4.33172703
H 2.68968773 4.88274002 0.87902451
H 10.13290024 7.64099312 0.09098434
H 7.90863180 7.07178545 2.67303085
96
Energy/monomer =  -0.372601  +-  0.00081362  eV
O 8.12041855 5.16655254 3.23402596
O 1.79640388 9.30123329 4.96391964
O 9.81834602 7.91986465 0.90597159
O 5.03508663 9.82174778 8.13580322
O 0.74624556 1.36698914 1.41185689
O 4.04656506 0.33560658 2.97676086
O 5.02826691 7.63737297 6.06497002
O 5.41310072 3.99205017 7.06163788
O 5.46109772 4.62057686 4.38103914
O 0.34932899 3.91395187 4.51037598
O 4.71694851 7.65568686 0.88175583
O 6.28016663 0.45024872 0.68172264
O 3.13416290 3.63985443 8.37388611
O 7.62734413 6.63273430 6.16156387
O 8.79622841 0.31217957 9.70265579
O 9.67062759 3.04483986 7.30144405
O 4.29396725 7.08292770 3.50028443
O 0.50719643 3.76820374 9.76199913
O 5.74599648 5.65920067 9.19876289
O 2.82863426 2.74992466 4.03441143
O 8.68317127 6.01556826 8.93002319
O 8.65184498 9.16345978 7.15534210
O 9.40338898 1.13867414 3.97146940
O 3.27318954 2.28469491 1.18449998
O 1.58664131 6.42257977 4.68221045
O 2.57987595 6.04125023 7.23075008
O 6.92501831 0.10284424 3.60557175
O 2.41345406 0.63506126 7.45794773
O 6.43699646 3.32958317 0.85231590
O 7.15951872 1.87424660 6.58828545
O 8.70095062 7.72778702 3.50115776
O 2.13530350 8.31537247 9.26330090
H 8.23254967 6.06242561 3.41497231
H 1.43091774 8.35731316 4.86616564
H 10.64304161 7.84444904 0.43550980
H 5.66797066 9.94591141 8.85653305
H 0.25252262 0.96989059 0.67704558
H 3.93930435 0.64637375 2.09735107
H 4.80277348 7.59634590 5.11665916
H 4.51496601 3.94612885 7.38010406
H 5.63786507 4.54450798 5.28210115
H 1.19253159 3.51342773 4.22231293
H 5.24170542 8.44541359 0.77832985
H 7.17374039 0.45524216 0.29719639
H 3.71460342 3.43174744 9.09529114
H 7.78218842 6.65569305 5.24199295
H 9.20570564 -0.45719624 10.17849541
H 8.88748741 2.53345871 7.11955070
H 3.25858688 6.98377037 3.47973609
H 0.62188339 3.15115929 10.48410034
H 5.37436676 6.33839989 9.75842571
H 2.92371941 1.80158138 4.12702751
H 8.68492126 6.26162148 7.98958588
H 8.65243149 8.35368156 6.64478302
H 10.07475662 0.41925561 4.10942841
H 3.21178436 2.98490334 1.81092858
H 2.14513779 6.30262947 5.44480228
H 2.94082642 5.29306602 7.70016193
H 7.71751976 0.62841415 3.77979660
H 3.34474182 0.40751076 7.36685801
H 5.98406982 4.06017876 0.45309544
H 6.70273590 2.69997787 6.64424706
H 8.05802536 8.40192223 3.53796387
H 2.99847984 8.14884377 9.61142921
H 8.91565704 4.64426327 3.54546547
H 2.48761749 9.34418678 4.31325054
H 9.34768105 7.27393341 0.27074876
H 5.32516956 8.95549679 7.77823257
H 0.19396733 1.25322342 2.16149449
H 4.97489834 0.40452099 3.19263458
H 4.16680908 7.30489159 6.44963646
H 5.71329641 4.51603699 7.85868073
H 6.27858925 4.48967934 3.86491156
H 0.28764725 3.75531006 5.49410629
H 4.55924225 7.68287945 1.85946465
H 6.11910629 1.38345718 0.83137703
H 2.75721741 2.83734131 8.02401733
H 6.78668594 7.08751011 6.31121445
H 8.67350960 0.11693192 8.76763725
H 9.65685272 3.13222885 8.22522163
H 4.67526531 6.24985123 3.68802452
H 1.30045700 3.66714859 9.25125694
H 6.69123125 5.82750988 8.94228935
H 3.70308495 3.06926584 4.24247265
H 9.29964828 5.30339336 9.06381607
H 8.43153286 9.81114578 6.50411034
H 9.82086754 1.89589798 4.21809721
H 2.33511353 2.04614878 1.02413595
H 0.96705627 5.69359016 4.63823938
H 2.09101486 6.52084923 7.90063190
H 6.75160217 0.09747124 2.62298584
H 2.04419327 0.26762199 6.68654871
H 7.26440430 3.62206459 1.23615742
H 6.80088568 1.48976898 7.38957214
H 9.28035736 7.93899345 2.76707840
H 2.08358383 9.19246101 8.87593842
96
Energy/monomer =  -0.385722  +-  0.00094522  eV
O 2.98432350 5.12209034 2.78638268
O 8.90104771 4.89537048 6.94852877
O 1.44112206 1.15162945 4.74480534
O 5.58992481 3.06215477 4.18430328
O 9.60383797 2.55669022 3.09158993
O 8.98678780 8.52109051 9.84011078
O 5.67199802 9.43896484 5.86322784
O 5.48032188 5.68895721 3.73371506
O 5.17044830 4.45433283 7.44875908
O 0.62290192 3.37827301 9.81432343
O 4.70876503 5.69623804 0.41099548
O 6.92045975 6.64026451 7.10660362
O 8.60546494 1.25191116 0.07798004
O 7.49990845 5.52462101 0.73771286
O 7.97277260 7.12846184 4.28685379
O 7.99041939 2.69499016 5.44729233
O 1.58212090 5.85412407 7.10658741
O 6.45458412 2.87498283 0.98385620
O 3.62487650 7.53747177 5.53455830
O 2.79332924 2.62767076 1.50288200
O 3.28237152 8.14463329 0.54636765
O 2.54413557 0.53782082 8.47281075
O 5.37152672 0.16177483 3.25606537
O 4.48258209 1.89938045 6.87986183
O 9.57335663 5.44719982 2.63768291
O 1.21741104 6.51381874 9.64624882
O 7.86861420 9.31401062 2.83077240
O 2.74793530 3.65806961 5.75020552
O 2.89387512 8.86682129 3.20097494
O 6.09179688 8.43560600 9.08144760
O 8.40442276 0.24286652 7.00090981
O 1.02610970 8.87351894 6.57645369
H 3.76178169 5.41678047 3.24845314
H 8.23972988 5.56927681 7.06859541
H 1.66978359 1.99755096 5.08580780
H 6.37349510 2.84063387 4.70757675
H 10.12357903 1.88512039 3.46892738
H 8.98175812 9.49142742 9.77314377
H 4.94362736 8.86683655 6.04209518
H 6.34051514 6.02928925 3.89085388
H 5.22922325 3.52173328 7.31952429
H 1.29932594 3.04019165 10.45581436
H 4.02107334 6.38404369 0.31929016
H 6.37766266 5.80291939 7.20760918
H 8.31106949 1.15509415 -0.81968307
H 6.78138351 6.14743519 0.64631653
H 8.51878548 6.55521011 3.76537323
H 8.69700432 2.64782524 4.80638504
H 0.64291191 5.59329891 6.80688047
H 7.32559967 2.44672966 0.71469498
H 4.27088594 6.90653419 5.25836372
H 3.57670403 2.21487427 1.15345764
H 2.47631598 7.65336990 0.34270477
H 2.06970954 -0.05316162 7.82085037
H 5.25750923 1.10123420 3.43113995
H 3.82805252 1.50402653 7.43667412
H 9.49564552 4.58290482 3.01547337
H 0.40238380 6.98074913 9.79037952
H 8.22588921 9.03569221 1.99178314
H 3.41196632 3.17775154 6.26157379
H 2.25199127 9.56376648 3.29086494
H 5.23591566 8.20362282 9.42874908
H 7.53783798 -0.18388176 7.02241707
H 0.14337254 9.19651890 6.79598856
H 2.24222946 5.33157730 3.37166405
H 9.04726982 4.63483429 7.81308651
H 1.12802696 0.65955734 5.44434834
H 4.94116497 2.91994286 4.86743546
H 8.95931149 2.05960846 2.62798238
H 8.05953789 8.29542828 9.68513107
H 5.64268112 9.64390373 4.94841576
H 5.58557224 4.72408676 3.92831421
H 5.13234520 4.57278824 8.37277889
H 0.99045372 3.54613876 8.94999313
H 4.45165825 5.16651726 1.14713669
H 6.89967346 6.93599892 6.17476559
H 9.35555649 1.85126114 0.06232452
H 7.09828186 4.65884209 0.80921936
H 8.05976677 8.06682014 3.93607521
H 8.13690186 3.40057564 6.03089714
H 1.39035797 6.09317780 8.04499912
H 6.19483948 2.74152756 1.94972229
H 2.95178461 7.14764404 6.06554508
H 3.09558296 3.27364111 2.11492348
H 3.18375254 8.33186436 1.52088547
H 3.03242111 -0.03324699 9.07128716
H 4.54353523 -0.31608298 3.17946672
H 4.95585251 1.11085343 6.68843460
H 8.97580147 5.45695591 1.91577387
H 1.09079742 5.64795494 10.01789570
H 6.94577789 9.24304199 2.75960922
H 2.63469028 4.44917870 6.20628262
H 2.98731995 8.36889648 4.01736736
H 6.27103233 7.80882645 8.36917114
H 8.16727829 1.03571892 6.52445984
H 1.01562881 7.92970896 6.42259312
96
Energy/monomer =  -0.361775  +-  0.000930917  eV
O 7.80860901 4.55619621 0.92522430
O 6.69191837 2.12894821 0.52709389
O 9.70938015 8.24155998 3.37485361
O 4.97292995 7.87112236 2.04696655
O 4.40500546 9.74837494 6.24244833
O 1.74817848 0.37433815 3.63659668
O 4.80203152 0.54579544 3.70110703
O 2.12712574 3.22882843 4.35757446
O 5.98345566 5.28075886 4.48236227
O 3.54994965 5.61683464 3.36388016
O 4.04182386 1.93644094 1.37938690
O 7.22321701 9.27934456 2.62352419
O 0.80776215 3.34633255 1.99402618
O 5.53490829 6.06795025 0.02077484
O 7.33875465 7.48107147 5.59901810
O 7.80336952 3.90312958 8.15570259
O 0.56375504 8.05186462 9.55661678
O 0.61143303 8.55251884 6.20950508
O 7.84574604 9.13272667 9.82240486
O 5.57962799 3.73581743 6.57947731
O 3.07106662 7.46717882 5.98005676
O 2.05572224 0.36516190 0.16779518
O 5.60823059 8.26789951 8.27766991
O 0.85999298 1.36381853 6.68992805
O 9.63298702 1.87632942 9.29500389
O 0.18119049 6.05701256 1.48889446
O 6.12864876 1.34230232 7.62440872
O 9.14927864 5.71520805 6.78878164
O 8.56761551 4.11641693 4.72428846
O 3.72284412 4.23830986 8.78047371
O 8.21914673 1.73784637 5.86893463
O 1.60307026 6.09270239 7.99642229
H 7.11682129 5.17334557 1.22576523
H 7.06481361 3.02918243 0.83914280
H 9.75223923 7.84597206 4.25291157
H 4.31235886 7.37991571 2.53449249
H 3.98261261 8.86744690 6.04698801
H 1.06205750 -0.29313087 3.52803421
H 4.87829304 -0.35660744 3.32530785
H 2.37811756 2.35013580 4.12214661
H 5.79058838 4.60192108 5.16930580
H 4.48856735 5.41110802 3.56785202
H 4.97083616 2.06040144 1.06693268
H 6.38756943 8.86692619 2.27032042
H 0.42314911 2.88159943 1.27996445
H 5.48046494 6.80356121 -0.60534668
H 6.76460075 6.85081768 5.15132332
H 8.32323265 4.61256599 7.67151546
H -0.32962990 8.43491554 9.56930923
H 0.44989014 8.12588882 6.99534225
H 7.54345465 9.06316948 10.71028233
H 6.38391685 3.96365404 7.07391930
H 3.42489219 6.93555307 5.27042389
H 2.68093586 0.91596031 0.59041023
H 6.26702976 8.78383064 8.81823349
H 0.86908722 0.43597054 6.45685244
H 10.14283276 1.79696655 8.49177265
H 0.45829391 6.57610512 0.75188541
H 6.91967201 1.47511292 7.15973282
H 8.97695637 5.02292061 6.10334682
H 9.49459839 4.10411835 4.47658920
H 2.83197689 4.58096695 8.59560776
H 9.06670380 1.57291031 6.25138664
H 1.36334419 6.93791771 8.40170479
H 8.60738182 5.03011894 1.20819283
H 6.50128317 2.13646507 -0.39958286
H 8.87582493 8.71640015 3.27320671
H 5.20851707 7.27364969 1.31764984
H 4.40884447 10.19171143 5.38479710
H 2.35492897 0.21194744 2.93587875
H 4.42361832 1.07031441 2.94771004
H 1.96822453 3.53657913 3.44121552
H 6.93789482 5.07672596 4.38794184
H 3.18378830 4.93012810 3.86790466
H 3.65461588 2.76881647 1.19181824
H 7.03150940 10.21559334 2.55571175
H 0.70219040 4.21684265 1.65572357
H 4.89471436 5.52252293 -0.45750809
H 6.81270790 8.07444668 6.05577278
H 7.75119591 4.24918556 9.04736042
H 1.21070099 8.76466751 9.81044292
H 1.48255920 8.26085663 5.88501549
H 8.00046253 10.06893921 9.70145798
H 5.52565193 2.72383833 6.76416969
H 2.67480159 6.93639278 6.69569778
H 1.30131292 0.91253090 0.03341103
H 4.99088383 8.77986717 7.75596714
H 1.23071671 1.96748853 6.03497219
H 9.05040264 2.56511879 9.17500305
H -0.19373512 6.71170235 2.10014486
H 5.56507492 0.86331558 7.02647400
H 8.55135250 6.43222618 6.48193979
H 8.40052795 3.31809616 5.20008707
H 4.08186913 4.06192017 7.89557076
H 8.24313354 1.26879692 5.05287361
H 0.80034161 5.91376162 7.48719168
96
Energy/monomer =  -0.376668  +-  0.000912386  eV
O 9.85838699 3.16194534 3.47586823
O 0.14397335 2.96031761 8.81783104
O 6.08339310 6.15749741 4.42012262
O 3.52195549 9.38139820 1.77387238
O 9.01518059 6.46382904 2.51318932
O 0.36755562 0.66954327 6.93763351
O 5.02778053 6.59161568 7.09419823
O 7.59406471 1.96563339 0.14096832
O 2.20058823 3.31416178 6.88627815
O 0.61703300 8.46245575 1.09715271
O 5.94748688 0.57124710 1.85610199
O 8.65035629 8.77108955 8.66508484
O 7.00070190 4.77638626 7.90776062
O 5.77493668 8.78102398 8.90911865
O 6.34640694 4.53867722 0.68967819
O 2.07210922 4.69040108 4.39756680
O 2.42627335 8.81469345 7.38613510
O 7.57459641 3.86185837 4.79364204
O 6.66167736 7.44392967 1.88208771
O 2.88126564 7.10858536 9.69741821
O 4.76811171 1.47075546 8.69364166
O 1.60439217 2.02583694 1.18526459
O 3.70272255 0.89935154 5.95013142
O 3.73487473 4.14599037 9.21641254
O 4.10330009 4.08464527 2.29726505
O 9.70363617 7.80713844 4.82487440
O 5.57790756 2.12051010 4.01216125
O 2.14411831 6.17972755 6.56944704
O 3.12336731 8.52396393 4.19939566
O 9.24121284 6.29718590 7.18915176
O 0.35451508 0.44108200 3.44435501
O 0.45608807 5.46500444 0.47911358
H 9.85322571 2.20482063 3.59624672
H -0.70342255 2.75360489 9.27662849
H 5.91849756 6.52945328 5.27572966
H 3.28499413 9.10887527 2.62851715
H 9.31962013 5.88716507 1.81185079
H 0.57183838 1.37151718 7.64985847
H 4.13505745 6.35043335 7.16467667
H 7.46074533 2.89006805 0.40598679
H 2.04947853 3.78222847 6.05918884
H 1.45504951 8.19412231 0.79216385
H 6.51960754 0.98227406 1.22957611
H 9.21217728 8.72522926 9.48725128
H 6.28425598 5.39649582 7.71720886
H 5.48580933 9.40077209 9.62615967
H 5.54515266 4.34783840 1.21955872
H 1.32459450 4.21256638 3.99530029
H 2.32822609 8.02959061 6.75101423
H 7.83341408 3.75198555 5.66226768
H 6.37594557 7.41169548 2.80552530
H 3.37395477 7.67304802 10.30461693
H 4.97795343 0.55039567 8.55105209
H 1.86816347 1.22426414 1.67332458
H 3.44376564 1.87936127 6.11228657
H 4.61608124 3.81783032 9.11051559
H 4.44711065 3.29575539 2.74249458
H 9.43525505 7.33862877 3.99883366
H 6.27807808 2.66902351 4.32321930
H 1.21159649 6.13003731 6.67836046
H 3.34217072 9.39813995 4.59096432
H 8.51180840 5.68895340 7.31499672
H 0.10271454 -0.27296448 4.12136745
H 0.40680790 4.71174145 -0.12523079
H 9.01531601 3.38894463 3.84366417
H 0.75269699 2.75896645 9.51142406
H 5.32324791 5.68712139 4.17309904
H 4.39639187 9.76366425 1.84927750
H 8.18659306 6.84642029 2.19233561
H 1.06192970 -0.01477146 7.01937103
H 5.11445045 7.48313713 7.49381828
H 7.12794352 1.74173737 -0.61679459
H 1.30129433 3.22016144 7.23018074
H 0.19073105 7.76848030 1.63242722
H 6.05001736 1.01182365 2.72082138
H 9.10992050 9.27613640 7.96980667
H 7.04851913 4.76507187 8.86541748
H 6.76628876 8.69658947 8.92208481
H 6.56262016 5.44909382 0.99552727
H 2.70224190 4.73314857 3.70188522
H 2.58018303 8.39025879 8.25381756
H 7.23759270 4.74499130 4.64953423
H 6.44775963 8.36319733 1.61947250
H 3.11097717 6.24573135 9.95597267
H 3.87038422 1.58282101 8.98879242
H 1.30190587 2.65591431 1.83589172
H 3.37406349 0.37598425 6.69618130
H 3.22052002 3.70783091 8.53459740
H 3.54777193 3.80395603 1.55159569
H 9.46791267 7.16256523 5.50356340
H 5.16277122 1.65835762 4.77029419
H 2.31005859 5.72368431 5.72047472
H 2.20609283 8.40485382 4.22788286
H 8.95178032 7.00440216 7.71461868
H 0.30933762 0.07511902 2.53990269
H 1.03060055 6.06369781 -0.00191021
96
Energy/monomer =  -0.377669  +-  0.000875609  eV
O 6.76548767 8.78622055 4.33168221
O 0.33417320 6.97385406 1.61145115
O 7.51663589 9.64018250 7.03814316
O 2.96752262 2.58603382 0.41020584
O 8.64508438 6.66682816 4.10744190
O 4.19442940 1.36361027 5.21430969
O 6.89891624 5.10081291 5.75391769
O 5.98494434 2.67208099 3.49329376
O 4.17699623 7.78546715 4.43536186
O 0.05743027 8.90786743 6.45229340
O 9.29808807 0.16035938 1.98908997
O 0.67607117 2.96406937 5.52497053
O 7.68713379 2.55181503 0.38459778
O 6.95955658 2.73370266 7.63732147
O 4.71407890 6.26442051 1.01596832
O 3.86510277 7.13653374 8.24521065
O 3.00960732 2.84211254 7.13695526
O 6.93488312 6.66365814 8.01946449
O 3.80518985 3.99056625 2.52071476
O 0.66754341 6.18195915 6.13297081
O 7.50553322 6.23899984 0.89626694
O 1.54169214 5.28239632 3.65666389
O 0.38942146 3.48931360 1.01592636
O 4.13550949 5.33342075 5.91085863
O 4.90150356 9.61186600 7.83479404
O 3.99219322 0.15417480 0.39367616
O 8.29407692 4.35974312 2.76766968
O 6.49806976 0.38492203 1.99636483
O 2.85300446 7.98082352 1.75548840
O 9.72646523 5.09781265 8.39889336
O 1.21468735 7.59331512 8.86163235
O 1.36795521 0.60369831 3.99562550
H 6.83356476 8.99350739 5.26411057
H -0.43907261 6.78852463 1.10273457
H 8.43302917 9.31570148 6.94728899
H 2.91656494 2.61934471 -0.47967148
H 9.26278687 6.44125748 4.77837086
H 4.80581284 1.97324753 4.82311630
H 6.99687767 4.19033718 5.52985764
H 5.32349920 3.30125809 3.20520020
H 3.67850876 8.01807976 3.66490912
H 0.48312378 9.33696175 5.72960281
H 9.78818607 -0.44282436 1.50691795
H 0.93681717 3.79515457 5.18098354
H 7.32434464 1.77587509 0.73777008
H 6.11856079 3.02849531 7.83610153
H 4.64324760 6.30999470 0.07763100
H 4.03940487 8.06422234 7.81749344
H 3.31727028 2.34305000 6.35145712
H 6.61686516 6.02180481 7.42690468
H 3.41693354 3.43488312 1.77694321
H 0.78525543 7.01381016 6.51421928
H 7.79749060 5.39289427 1.22232819
H 2.35057735 4.77548409 3.49622154
H 0.34141731 3.82403350 0.12635803
H 3.93431091 6.16363764 5.57302475
H 4.59540606 10.12253761 7.08170128
H 4.40896797 -0.07742310 -0.44215918
H 9.02772141 4.01739120 2.30300140
H 6.64044380 -0.07820320 2.82367539
H 3.46047211 7.21243858 1.57210350
H 10.25510979 5.17007637 7.57662392
H 0.71222687 6.81987381 8.85566330
H 0.78143692 0.46346939 3.24090862
H 7.60442162 8.23716736 4.23390007
H 0.01001453 7.10980988 2.48349762
H 7.56998539 10.62632561 7.12196207
H 3.33032608 1.69173622 0.46258926
H 8.56170082 5.92681122 3.52538872
H 3.64900970 1.04861259 4.50813675
H 7.28789139 5.58369637 5.01358986
H 5.97647429 1.93691635 2.81708527
H 5.05902672 7.98188019 4.29487658
H 0.65335846 8.96684647 7.19622421
H 8.38531685 -0.11333561 1.85214806
H 1.19433594 2.79923630 6.26966763
H 8.59910202 2.54746246 0.68051910
H 7.32265091 2.56527710 8.50012589
H 5.64030647 6.45770836 1.13940430
H 4.01582527 6.48402405 7.50823975
H 3.06728745 3.66990471 6.70105505
H 7.59110069 7.21102905 7.57037926
H 4.21629000 4.68310165 1.93301201
H 1.25895882 6.10937309 5.34811306
H 7.53790379 6.13318443 -0.09590912
H 1.28104675 5.52052116 2.72873497
H 1.07531738 2.76591015 0.89763069
H 5.06729507 5.20063591 5.77403498
H 5.82966375 9.40614223 7.50142097
H 3.60009956 -0.64983368 0.69160402
H 7.61015892 3.73946953 2.94396973
H 5.58523655 0.17259216 1.61415672
H 1.97385025 7.75909424 1.44366550
H 8.86013412 5.00559807 8.03041840
H 2.15617371 7.35449219 8.84202385
H 1.07750416 1.45134628 4.30627060
96
Energy/monomer =  -0.380974  +-  0.000831214  eV
O 7.29226494 0.26530647 7.31114006
O 9.20189857 3.26593018 8.39140320
O 5.98629379 2.67633057 6.41906071
O 6.36002064 0.15608597 4.64314270
O 9.69950008 9.83115768 4.30708790
O 7.87391281 5.86102343 8.28795624
O 3.08111095 5.32241249 2.56445694
O 6.31580162 9.78221130 9.85161591
O 8.69858551 7.16709709 5.21778965
O 9.16340637 9.40480995 0.28147125
O 3.50398874 1.54623985 7.65002823
O 2.04284286 3.30054474 6.22383690
O 9.40588760 6.66678429 0.77199554
O 2.52271843 9.55313396 2.89526749
O 8.20662498 3.25699425 1.08804512
O 2.35062408 6.44312286 0.06859970
O 7.52695274 2.59302616 3.70476151
O 9.81719398 8.74879265 7.32995987
O 6.49958706 7.90016937 2.53386831
O 6.23551750 6.12564373 5.20547962
O 1.98304820 0.76484776 9.86483765
O 4.10382795 7.72776604 4.34365273
O 2.57071877 8.82110214 6.59242630
O 9.40810585 2.32798958 5.62530804
O 3.94155264 8.74095345 0.44346282
O 3.25481987 2.59172821 3.99532413
O 4.94350243 2.22526169 1.31677246
O 5.32053852 5.14283180 7.58803415
O 0.38710022 5.35231590 3.32557869
O 2.71458626 6.15948868 7.22003746
O 1.27637100 3.32878494 1.11748314
O 5.80400610 4.63856888 2.33615875
H 7.30099869 1.13775826 6.94773102
H 10.11085701 3.56272125 8.44117737
H 5.89366531 2.81981087 5.50126314
H 6.18826532 0.03320885 5.54353714
H 10.35965061 9.59183121 3.69353032
H 8.16699219 6.12450600 9.17306519
H 2.94105721 5.65462494 1.67569923
H 6.57116270 9.74393463 8.86430359
H 9.12944412 6.55217457 4.62692022
H 10.00629425 9.83513451 0.20490265
H 3.16042662 0.72021008 7.35112381
H 1.15280914 3.08278656 5.94147205
H 10.27709579 6.47961998 0.40099335
H 3.11366463 8.81437302 3.27977371
H 7.36700249 3.64433861 1.13739014
H 2.56833839 6.21388435 -0.85168839
H 8.10652733 2.66984272 2.91500497
H 9.69431686 8.49377060 8.21531296
H 6.42223644 8.30553246 1.64571571
H 5.48526382 6.61618662 4.89538860
H 1.76564467 1.65400314 10.27825928
H 3.78630948 8.18090630 5.14816093
H 2.79265594 7.92526102 6.94322109
H 8.75844193 2.67107677 4.95421791
H 4.85191584 8.95581245 0.20871231
H 3.19996071 3.20487976 3.26036263
H 4.53990173 2.53536606 0.55307007
H 5.31315708 4.18261909 7.35871601
H 1.34378052 5.38263130 3.20133924
H 2.52845764 5.29486656 6.81254959
H 1.65845871 4.08401489 1.52655697
H 6.35908461 4.68374681 3.13790989
H 8.18518639 -0.12220383 7.16489601
H 8.96022224 2.99852371 7.47978735
H 5.27352858 2.05400085 6.58027649
H 6.45306635 -0.63877487 4.15773010
H 9.22764683 9.03550720 4.58281279
H 8.39917946 5.08701372 8.15839767
H 3.35874748 6.10095215 3.08358955
H 5.92264795 10.64987946 10.11890411
H 7.78367996 6.92552853 5.45144606
H 8.56173897 10.10841370 0.38988495
H 3.00184917 2.17242336 7.12710190
H 2.55542374 3.09149170 5.37610149
H 9.20029068 7.61197472 0.69656372
H 2.83685875 9.70092964 1.97927475
H 8.38728523 3.00277901 0.14437294
H 2.75736618 7.34768486 0.04405785
H 7.30670929 1.67876339 3.81320453
H 9.51776886 8.05872345 6.71372986
H 6.71236086 6.99452782 2.29469204
H 5.87731171 5.75866556 5.99200344
H 2.55081248 1.05448818 9.13928223
H 4.77969408 8.25461006 3.99986839
H 1.62724876 8.79622459 6.63198853
H 9.72796249 1.46680832 5.39002228
H 3.40070724 9.45380116 0.17248183
H 2.79815865 1.79533768 3.68863916
H 5.11613083 3.00782013 1.82987976
H 6.17397118 5.43317986 8.02956200
H 0.07668686 5.85977745 2.57961273
H 3.64234543 5.95864868 7.42200279
H 0.34963226 3.41494370 1.39120483
H 4.92726898 4.70851755 2.75409508
96
Energy/monomer =  -0.356883  +-  0.000892354  eV
O 7.23563576 1.15594482 8.35290146
O 8.10776424 4.97805786 4.20468950
O 5.63526249 7.99341774 7.01010895
O 8.21170712 8.58586311 7.78440094
O 0.45837498 5.75336075 6.22932959
O 1.24558640 1.85413933 6.19539642
O 9.50049210 0.70787621 4.37974548
O 1.50650215 3.05637360 2.34158325
O 0.34655762 9.30767822 1.53213692
O 7.00679398 0.04266548 3.60003281
O 1.15072250 0.57500362 8.68768883
O 5.67203903 2.36684036 2.40636063
O 3.32917404 7.96537971 3.15769958
O 1.39147186 8.41183376 5.55791092
O 5.70880890 0.75455093 5.82912254
O 6.30688095 7.30381393 0.11218262
O 4.26711273 5.98450947 1.26250780
O 8.03015900 7.28598022 2.17332077
O 4.88589191 1.13493156 9.36284161
O 3.01065636 0.97522789 4.36500645
O 4.82004023 3.82936716 7.38773346
O 5.10224724 9.24674034 1.46073914
O 8.87056541 6.09369612 8.70306778
O 8.33093643 2.75008392 2.74755716
O 5.81215334 5.65632915 5.30856419
O 2.48157310 4.00940323 5.73668528
O 4.13712502 4.39352036 3.60797882
O 2.65931606 2.59506035 9.52185917
O 1.77885818 5.85594368 9.72619057
O 7.35457993 3.83569145 8.58579636
O 1.03140640 5.98748398 2.70488930
O 2.70387888 7.90336847 7.84983349
H 6.63189697 1.10662460 7.56325531
H 7.94315958 5.68107986 3.58031654
H 6.61938381 8.00760078 7.23912096
H 7.84779549 9.28715324 8.26963043
H -0.18846607 5.61770248 6.92150211
H 1.84295273 1.45030785 5.46453094
H 9.83437920 1.11034012 5.21220016
H 1.83815575 2.42707825 3.01202393
H 0.53207588 9.81894302 0.78731108
H 7.96128464 -0.09286499 3.89819717
H 1.68366051 -0.15362740 8.89687920
H 5.50759888 2.18808746 1.48442805
H 2.45266724 7.63231850 3.10634232
H 0.80648613 9.04225254 5.25400543
H 5.50570679 -0.09769821 6.23649788
H 6.44249916 6.85549736 -0.67212486
H 3.43886566 6.11763763 0.79795760
H 8.66866684 7.92130852 1.82863045
H 4.60428095 0.51486969 10.06337738
H 3.03636360 0.12367900 3.90681648
H 4.92997599 2.98545885 6.98647308
H 5.42846107 8.49910736 0.91934204
H 9.72495461 6.15994501 9.05415630
H 8.25427437 3.65123749 3.19283462
H 5.74062347 5.10106373 6.04819107
H 1.87608147 4.72348785 5.91440678
H 3.55404854 4.15861702 4.34318161
H 3.56534863 2.29477310 9.30653954
H 2.22323227 6.32231331 8.94696426
H 8.03446579 4.54367065 8.77564812
H 0.31688309 6.14608002 2.17813301
H 3.60599232 8.05008888 7.63106728
H 7.45083809 2.08034325 8.39826965
H 7.33707571 5.04568100 4.80034161
H 5.54825926 7.20125771 6.45995998
H 9.09793186 8.91737747 7.55280685
H -0.13824844 5.66447067 5.46200895
H 1.54829407 1.47486210 7.07928848
H 9.23790932 1.45794868 3.88498497
H 0.54391479 3.09329224 2.33666229
H 0.46356583 9.77663803 2.31141829
H 6.89266205 -0.66277313 2.96163940
H 1.50900745 1.36765671 9.08242035
H 5.90817642 1.55097198 2.90162992
H 3.77293015 7.11310387 3.07352448
H 0.95303726 7.53194141 5.48433685
H 5.99324036 0.40509224 4.95616722
H 5.69535065 6.70501137 0.56317139
H 4.09798050 5.15435028 1.78193593
H 7.34632874 7.27297974 1.52611160
H 5.77000999 0.88164330 9.21738625
H 3.79069328 0.93948752 4.94214725
H 3.96556854 4.12679100 7.09691238
H 4.35781384 8.89403534 1.89066124
H 8.59518242 6.96814060 8.40265465
H 7.39348602 2.50852966 2.70547771
H 5.27060080 5.27974224 4.63451385
H 2.05251503 3.12676620 5.84177113
H 4.59914207 3.59290504 3.31321716
H 2.61510181 2.91580009 10.41981030
H 1.87568665 4.92239571 9.49404812
H 6.54812431 4.20923615 8.32315826
H 1.45129776 5.16445160 2.49540615
H 2.31318331 8.12195015 6.99762535
96
Energy/monomer =  -0.379239  +-  0.00088249  eV
O 9.22389221 8.29984474 0.21152115
O 2.72751045 6.25143814 3.56837153
O 7.15612602 4.27895927 2.81086540
O 0.39816284 4.27545357 1.50848007
O 3.24479675 3.96542358 8.16120625
O 4.31797218 4.13748360 2.23919678
O 4.63339806 5.62646294 0.07016754
O 0.31048870 8.46833038 7.47748566
O 7.89204025 5.71420097 4.94048166
O 5.44810867 1.62423706 1.93200684
O 1.78718281 1.91221523 1.01581764
O 3.80029297 8.67605972 8.61789989
O 2.24194717 6.49816322 7.87654877
O 0.76683617 5.87916279 5.56888199
O 3.13960266 1.97280884 5.29567528
O 6.09749413 9.46956062 7.41320992
O 0.97363281 3.41900158 4.49648190
O 1.42661667 6.51660538 0.56084251
O 7.61886787 1.41408730 9.37785053
O 9.42846107 0.35892847 2.26873016
O 7.93406200 1.80107057 4.42674637
O 6.62193680 7.52265930 9.19383621
O 3.00457573 8.86503601 4.74740505
O 9.78778076 1.73417044 7.50356293
O 6.73692513 4.84099960 7.65736151
O 2.58970070 1.24888229 8.06564522
O 2.53860664 8.96475029 1.51570129
O 5.79967022 2.48350716 6.19443893
O 7.43787384 8.46389580 5.11924934
O 0.28604507 9.45622635 4.72478104
O 7.36909485 4.15447998 0.22591114
O 5.39507675 8.91598797 3.41587162
H 9.97118759 7.66984177 0.25419235
H 3.06978607 7.09522629 3.83604717
H 6.23754120 4.43317699 2.86371160
H -0.43320084 4.31921196 1.05673218
H 3.02484322 3.06154633 8.18563271
H 4.44338799 4.74347019 1.51095581
H 5.50112724 6.06243706 0.06570816
H 1.02506351 7.86236572 7.58168030
H 7.69401550 6.64472198 4.98888302
H 5.30396652 2.53871155 2.16626740
H 2.53228712 2.10236692 1.58300400
H 3.26630783 9.46309662 8.41221333
H 2.69662857 5.67696190 7.84357452
H 1.06857109 6.22525692 6.40169907
H 2.46398926 2.40562630 4.80198097
H 5.16110420 9.16640663 7.66137505
H 0.33078766 3.56367683 3.80265284
H 1.06987572 5.75897980 1.02696037
H 8.28739834 1.54870224 8.76968384
H 9.34703636 -0.38289198 1.60259247
H 7.70267248 2.33353019 3.69065094
H 7.45141983 7.62481880 9.63347626
H 2.05535126 8.89566040 4.64908791
H 9.32049179 1.39956915 6.70275307
H 6.96081495 4.50022030 8.54629040
H 2.75552177 1.21171188 7.15672207
H 2.47688866 9.92006874 1.50656891
H 6.50615501 2.29828644 5.54757881
H 7.05894470 8.69379234 5.99658585
H -0.45216560 8.86710167 4.87588310
H 7.49241638 3.19253540 0.12220764
H 5.36469412 9.63139248 2.77999115
H 9.34621811 8.68234825 -0.64841652
H 1.99395180 6.20032120 4.18015623
H 7.53056908 4.83789635 3.53535819
H 0.82233143 3.52853203 1.18719482
H 4.06505680 4.23963547 8.58517265
H 3.64553261 4.54677391 2.81088257
H 4.07953262 6.35241127 0.27877808
H 0.58499622 9.06476212 6.75561142
H 7.37931442 5.27619934 5.62807035
H 6.23237991 1.66509056 1.33749771
H 2.16071367 1.85071373 0.17527008
H 3.59466934 7.87756348 8.08839226
H 1.95647812 6.42861366 8.77825928
H -0.19673729 5.77811718 5.62661743
H 3.92633057 2.53063202 5.24278831
H 5.84790421 10.19863701 6.80803871
H 1.05270004 4.32278919 4.82596159
H 1.73938560 7.10879135 1.28886414
H 7.07136631 0.73488617 8.97137070
H 9.94235611 0.99277186 1.77450371
H 7.92327976 0.99449873 3.94742584
H 6.48206234 8.33461761 8.74846458
H 3.23956871 9.74750042 4.94200897
H 9.92679977 2.63373280 7.27114868
H 6.68139267 5.81268120 7.77283478
H 1.65301323 1.44416809 8.01370621
H 3.22766304 8.68997574 0.88426590
H 5.98155880 3.33874321 6.59383202
H 6.66215897 8.46564674 4.49099064
H 0.15152359 9.77479553 3.77060699
H 7.40425110 4.41238785 1.20792294
H 4.55073071 8.87059021 3.84667492
96
Energy/monomer =  -0.396589  +-  0.000807203  eV
O 4.11166382 5.03285027 5.10784912
O 6.97709846 2.94564247 7.96223164
O 3.49749613 5.62017918 0.71987629
O 8.78460598 4.91307640 1.75661087
O 9.47934818 7.47177505 4.48967981
O 5.11418724 8.46691895 2.60537720
O 5.14767838 4.95593643 8.53590202
O 6.76456881 9.12594604 8.34846115
O 3.04424095 3.69156075 7.43079090
O 1.50891304 3.12625504 5.36152267
O 7.41375828 6.03085613 5.19358635
O 6.14955902 5.92464447 2.51948214
O 4.81469345 7.19619179 7.06227112
O 1.09040070 6.65224838 2.35108185
O 5.82147217 3.13176537 1.98396683
O 3.69396019 8.82459831 4.98216820
O 2.66557693 1.37719536 9.24799633
O 1.68215561 0.70686340 4.25447464
O 5.07244968 0.74372482 0.40403366
O 1.69899178 7.46476364 6.00517845
O 7.91522455 9.34433746 2.84227753
O 8.29237843 2.51883793 0.47601318
O 2.72008514 8.45791626 1.19815731
O 1.27609634 6.00229549 8.95118427
O 1.44152927 2.22051239 1.72317529
O 2.32739449 4.44225311 3.08356333
O 1.25720596 8.87633896 8.34068298
O 5.58432579 0.80894470 6.19294739
O 7.71982193 6.60555840 8.18030930
O 8.71637917 3.47879791 5.82454872
O 8.71591949 9.85334015 0.19302559
O 7.22882605 1.76982784 4.25484657
H 3.80116844 4.70924950 4.25164223
H 6.42948914 3.61479950 8.35163498
H 3.56911516 6.50522900 1.03076649
H 9.38980198 5.67717934 1.73606110
H 10.25428009 7.35251236 5.08367252
H 4.60864830 8.44067955 3.43453217
H 5.05611992 5.83090782 8.08465767
H 6.65213728 8.19916534 8.16938782
H 2.98942757 2.90013695 8.00186348
H 1.85309601 3.67029953 4.66135025
H 7.63936234 5.12322330 5.39314842
H 6.10538483 5.89006805 3.44006538
H 5.12672424 6.75645256 6.25775146
H 1.66042137 7.35765266 1.94411087
H 6.27341461 2.67868042 2.74267387
H 3.01741791 9.52681923 4.66433144
H 3.54089737 1.21022987 9.51082325
H 1.69796181 1.11900520 3.40289307
H 5.66220379 0.48700714 -0.34135628
H 1.40119934 8.03162193 6.75000763
H 6.99885368 9.05473042 3.01340485
H 7.82706642 2.62000084 -0.33292770
H 2.47892761 8.84354687 0.37996769
H 1.24957657 5.38830423 8.23261547
H 1.68504238 1.97593117 0.82252467
H 2.26925468 3.60356522 2.55100489
H 1.18963242 7.89719963 8.54347610
H 6.08288383 1.08064651 5.37645578
H 7.38306046 6.04141045 8.85982609
H 8.37133789 3.36458778 6.74059105
H 8.49059677 9.43728638 1.03234100
H 7.82374001 2.40224266 4.58615017
H 3.86013317 4.39259338 5.75939941
H 6.38800049 2.24813843 7.62596464
H 3.13694525 5.01207447 1.40100288
H 8.00037003 5.19891548 2.28904724
H 8.76824856 6.86022568 4.68503523
H 5.50547600 7.59993362 2.55380249
H 4.76034927 5.05480957 9.44754219
H 7.42319965 9.23609161 8.98328400
H 3.56594658 4.33315659 7.90709543
H 1.94939995 3.27297211 6.18943405
H 7.38589001 6.40136862 6.08133125
H 5.89348984 4.99665070 2.33928728
H 3.97668076 7.56315041 6.77312469
H 0.62450027 7.02485561 3.13954926
H 5.83545685 2.40349197 1.35145378
H 4.41551590 9.34075546 5.36676979
H 2.22028732 0.55616951 8.97072411
H 1.61793709 1.53393555 4.77613831
H 5.61485672 0.50260735 1.17565155
H 2.31185722 7.97401524 5.43537807
H 8.46509171 8.81748199 3.43739319
H 8.25463867 3.41055393 0.93116379
H 3.54658699 8.77680969 1.52546215
H 2.02641106 5.76205921 9.50112057
H 0.54763794 2.50017738 1.72379935
H 1.68223572 5.13889313 2.73974800
H 0.38582230 9.25940514 8.54209137
H 6.14409447 0.20339203 6.63325071
H 8.61865616 6.84146309 8.39440250
H 9.64869118 3.30690193 5.76175880
H 8.53356552 10.85000229 0.43060780
H 7.77096653 1.02512741 3.91967201
96
Energy/monomer =  -0.366532  +-  0.000844332  eV
O 2.82952213 1.13365364 6.59222221
O 5.19358253 4.92159843 7.77062798
O 3.99245262 7.93751431 8.47251892
O 0.84860420 2.82505608 6.05189896
O 8.07936192 5.13246918 7.83794880
O 6.27355385 5.98626041 0.82177353
O 3.84642220 9.40960693 2.32557487
O 2.40866280 3.95158005 3.30879211
O 1.53438950 8.55383682 6.93226624
O 0.24180031 5.68349171 6.01251984
O 6.24105835 3.92398453 3.45841789
O 6.13898087 8.53794670 1.23707581
O 9.35960007 2.42214775 8.55986023
O 7.15987396 0.94547749 3.18410873
O 1.78021240 8.50800896 3.99368858
O 4.92847252 2.43524933 1.32450485
O 1.45929337 3.53512859 0.63005644
O 1.91117287 0.30270958 0.10157967
O 4.94673824 2.07852554 8.10719109
O 9.05470085 1.99100590 1.68833351
O 1.35707510 1.27491117 3.47348022
O 9.60444546 6.20140076 3.33456421
O 3.51963806 5.55316019 9.83361721
O 7.95822525 2.51095033 5.31228113
O 8.75330544 4.80567646 1.23756731
O 4.30901146 5.26790619 4.90191698
O 4.72013092 0.42633247 4.81948471
O 6.68635559 9.40002251 7.72357893
O 8.96513748 8.07514000 8.61417580
O 5.82654572 7.87615776 5.62269211
O 0.52130508 7.99536133 1.11226082
O 7.70012093 8.12110901 3.73770714
H 3.34179974 0.85840797 5.77935982
H 6.15357590 5.04997826 7.81023502
H 3.70123196 7.20328045 9.01683807
H 0.45911884 2.79204369 6.92823029
H 8.02535439 6.00933075 8.12486649
H 6.33781624 6.96241760 0.75841522
H 3.20776558 8.75625420 2.60226059
H 2.23269558 2.98130035 3.52830505
H 2.43331528 8.31915665 7.19657183
H 0.69277573 6.46333313 6.32888412
H 6.69537067 4.52485561 2.87874031
H 6.51908875 8.30249977 2.07019234
H 8.71635818 1.82100677 8.21792603
H 7.61688614 1.35845661 3.96638107
H 1.20060730 7.92852783 3.43298149
H 4.91633224 2.42356873 0.37377930
H 1.80044937 2.65851307 0.46810925
H 1.56693649 -0.31745911 0.70567894
H 5.09073257 3.03008080 7.96458054
H 9.95738792 1.95291758 1.90673637
H 0.83685601 1.56352413 4.20987320
H 8.89397812 6.83333588 3.48454666
H 2.77537918 4.96239042 10.05882359
H 8.75650024 3.01159191 5.54623699
H 9.05665493 5.23630047 2.06184649
H 3.51069832 4.92406464 4.52540255
H 4.34362793 0.29878998 3.95300674
H 6.18456268 10.16221809 7.53151608
H 8.21269226 8.62355995 8.37244129
H 5.49275684 7.12912750 5.17387772
H 0.16582489 7.20537567 1.42929935
H 7.73761415 9.03195953 3.55091190
H 2.35606670 1.87531662 6.26611328
H 4.88648415 5.32251740 6.89479923
H 4.79099894 8.36518764 8.87672806
H 1.03935814 3.74082375 5.89860153
H 8.50424004 4.48134613 8.48388100
H 5.37587929 5.75271606 0.52423859
H 3.38913345 9.94905281 1.62945366
H 2.21572590 4.09797287 2.38397217
H 1.73570633 9.47130013 6.78881598
H -0.45434570 5.58311653 6.58864212
H 5.81826401 3.40787125 2.80698776
H 5.27180481 8.80338097 1.59388638
H 9.39955902 2.16084480 9.50041199
H 7.77394676 1.10559940 2.44137955
H 1.79967117 8.15873718 4.91567421
H 5.46362877 1.66614342 1.70403481
H 0.56587982 3.67622471 0.31671271
H 1.46710014 0.10831451 -0.74423409
H 4.30468082 1.74446487 7.49838448
H 8.75103188 2.93495464 1.71552467
H 1.44822252 0.33199808 3.63739014
H 9.87948322 5.86936474 4.19351578
H 4.02673149 5.15805197 9.14793777
H 7.47003365 3.10602140 4.71785975
H 7.94525242 5.36081123 1.09224129
H 5.04466820 4.87410355 4.44456053
H 5.62739563 0.72074699 4.66629028
H 6.27618980 8.71113777 7.17471218
H 9.62587357 8.05901909 7.97925425
H 5.13471985 8.54380226 5.43713188
H 0.05002594 8.29312134 0.36605930
H 7.14763165 8.03601265 4.52417088
96
Energy/monomer =  -0.378193  +-  0.000857924  eV
O 6.31669426 2.48326302 1.79969406
O 1.52484417 8.99135208 0.21250024
O 6.63207960 8.04801178 1.93260384
O 1.49241447 5.76388741 8.49150467
O 1.25664902 0.57408524 7.36888361
O 3.55087852 3.48844719 2.87792206
O 4.85405731 3.64565849 9.59142113
O 9.33430862 7.49860764 1.70863342
O 6.99344635 4.67107391 3.42496300
O 4.61224365 5.87912750 2.23115921
O 7.87470627 7.76610756 5.97049332
O 4.69935226 1.36827850 7.95328426
O 7.58262253 3.22504997 7.04589081
O 3.08398247 9.33204269 5.49526215
O 2.14189911 2.08856773 0.77759171
O 2.20788765 3.24960136 7.39514923
O 2.99805832 6.73225307 6.44713402
O 8.63191986 5.84257507 8.19412422
O 9.10651398 3.12489891 4.55246925
O 5.64639473 6.17327738 5.40721703
O 6.21757412 8.76604652 9.08610535
O 4.48008442 6.51097107 9.37171364
O 1.70886230 4.39097500 4.40868139
O 7.05250549 9.69023895 4.24814367
O 8.45396614 0.60113335 8.28218746
O 5.09942055 3.67834091 6.19258261
O 0.00069809 0.74710464 3.38498306
O 8.45209122 5.01091576 0.89073920
O 1.94013214 8.48965645 3.16723204
O 9.85480881 6.94113922 4.38385391
O 8.76884079 1.54787445 0.86927605
O 4.92607212 1.64224815 4.30273342
H 6.53504753 3.21228790 2.37335587
H 1.98669624 8.65172386 0.94497341
H 6.58697224 8.57933235 2.70104790
H 1.65154839 4.82670403 8.37424088
H 1.46434784 0.08184433 8.14883804
H 4.00711632 2.79709816 3.33183289
H 4.71561432 2.77937126 9.19509888
H 8.39830399 7.77990150 1.61671448
H 6.35118484 5.07383347 3.94857693
H 4.22001839 4.98975563 2.44369125
H 8.13403797 7.56056023 6.85134125
H 4.25255585 0.75090790 7.38355589
H 7.95321655 2.38534927 7.42275238
H 3.80956650 9.92767525 5.23102570
H 2.58952332 2.52888870 0.09617233
H 1.88791656 2.32855415 7.40996170
H 2.96501923 7.70887280 6.29900932
H 8.57832909 5.06128693 7.69487762
H 8.49793053 3.61043739 3.99009132
H 4.85397148 6.63092756 5.64899826
H 6.51614380 8.65900898 9.98377228
H 4.70521545 5.72391701 8.91151237
H 1.84690857 4.31378031 5.37125349
H 7.91906548 9.87856960 3.92142344
H 7.74799442 0.00720978 8.35834789
H 5.15664101 4.62747574 6.20374060
H -0.24969864 0.99434471 2.48209000
H 9.02880478 5.69880486 1.31346047
H 1.54351044 7.75903893 3.57381916
H 10.43358994 6.17247391 4.40603447
H 7.92638397 1.68754196 1.35219479
H 4.95621872 2.21981430 5.01504230
H 5.40533924 2.66535187 1.59173393
H 1.52791405 9.88851547 0.41053098
H 5.89798641 7.42480183 1.85395813
H 2.24120426 6.02289009 8.98400497
H 0.31209755 0.64098740 7.49670744
H 2.78949165 3.61328888 3.47880554
H 5.83296967 3.61329269 9.63045311
H 9.95793056 8.08463860 1.20422363
H 6.85101700 5.28777313 2.65310383
H 4.03774452 6.52386093 2.67798233
H 8.65430927 7.52015400 5.37203789
H 5.16841125 0.72436523 8.50257301
H 8.11959457 3.30265999 6.21282959
H 2.38669968 9.90671444 5.91910553
H 2.75558472 2.28376198 1.48210144
H 3.10329437 3.19572067 7.20189285
H 2.49685669 6.57497978 7.24460220
H 9.53889656 6.14440155 8.11872482
H 9.32503510 2.22895813 4.22096539
H 6.43987083 6.70559216 5.57105446
H 5.71822977 7.94624805 9.02237701
H 4.40993261 6.17173004 10.28313637
H 0.83514023 3.99101782 4.31610012
H 7.29169464 9.14123344 4.96839666
H 8.72970486 0.71960449 9.15142536
H 5.86136818 3.43746948 6.73921299
H 0.73455811 0.12395859 3.33694839
H 8.36774254 5.23401070 -0.10928550
H 2.48023987 8.88957787 3.88666725
H 9.57538223 7.05122757 3.45765686
H 9.15465546 2.39035034 0.62253189
H 5.75592804 1.27436066 4.11197281
96
Energy/monomer =  -0.372052  +-  0.000892238  eV
O 0.59871864 2.50483704 6.14773941
O 1.04513454 5.14017105 6.18792152
O 1.61523747 2.10369158 3.68209267
O 2.67831516 8.48015785 6.57803345
O 3.34334373 7.72188950 0.20947361
O 3.63265419 8.02942848 3.93962860
O 3.23573875 5.28562069 3.38069153
O 6.16320658 5.30183411 6.33252716
O 8.13170815 7.97631454 3.98172379
O 5.62010002 8.15686035 1.76832199
O 8.16070938 5.23574066 8.14092636
O 3.98149490 3.81569672 9.33690834
O 6.51960373 0.43581009 9.43904877
O 1.92282867 2.58076024 0.84169388
O 0.32452011 6.39393044 3.01858521
O 7.62105560 0.00672340 2.11158371
O 3.65561676 0.66007423 9.47951126
O 0.59185028 7.93488312 0.76339722
O 8.52835655 3.66209221 0.57684422
O 6.05500221 1.06713104 3.96165657
O 9.51273537 7.87014961 6.37080383
O 6.17525864 5.57830620 1.10633850
O 4.87500954 2.66637516 6.70893621
O 1.53484917 0.59670639 7.81701660
O 6.68850708 4.91919136 3.70333147
O 3.42215347 5.82571793 7.34119034
O 9.33584213 1.08599091 9.73981094
O 5.03408146 3.07769585 2.15242267
O 7.78189087 7.97564125 8.67087364
O 7.52079964 1.53758049 6.23378944
O 9.03008270 3.45333099 3.26776028
O 3.57992649 0.99351120 4.95475864
H 0.64437485 3.42564774 6.16429329
H 1.20034599 5.19429207 5.24372292
H 1.96207857 2.44116402 2.86562157
H 3.24234962 7.97883415 7.11595535
H 3.61057281 6.79544830 0.03084850
H 3.19621849 8.13222885 4.79978180
H 2.72896767 5.61475754 2.63574791
H 6.43036985 5.07524490 5.39173126
H 8.01353264 8.77902603 3.45488739
H 5.04128838 8.04564667 2.51746368
H 7.51871109 5.21429491 7.39376450
H 4.68941116 4.12912750 9.90312862
H 6.65168381 0.48665047 10.39783478
H 2.47658920 1.84150255 0.60441971
H 0.13670349 5.46629715 3.02417374
H 7.04197121 0.52076530 2.69756699
H 3.52180862 -0.22095776 9.89620304
H 0.38081360 7.35541153 1.50000763
H 8.68815041 4.22921181 -0.15935135
H 5.14187050 1.09916401 4.30144119
H 10.36580563 8.24527740 6.41844940
H 5.80954552 6.45975876 1.37993622
H 5.14554977 3.56214905 6.49592781
H 1.18277550 1.33806229 7.26312923
H 6.67239857 5.33649826 2.84710169
H 2.57603073 5.63276672 6.92919779
H 9.26987076 0.39439392 10.42948914
H 5.75461769 3.74890327 2.05296731
H 8.37107468 8.04154396 7.90240574
H 8.33930969 2.02772713 6.02231979
H 9.09450531 3.41681671 2.32281399
H 4.15889359 1.50528717 5.53608608
H 0.99466133 2.36856079 5.30394077
H 0.24706841 5.64510727 6.43879509
H 2.34160709 1.75693512 4.16566658
H 2.40707207 9.23114586 7.13603973
H 2.40313530 7.70408630 0.38576412
H 3.53217125 7.09379387 3.78968430
H 3.93163300 4.76266193 3.05718231
H 5.26738501 5.61048126 6.29788971
H 7.23694801 7.71505356 4.20485783
H 5.00232506 8.04458427 1.04649734
H 8.10458755 6.14362431 8.40496635
H 3.36058807 3.41826630 9.89343166
H 7.32445145 0.74457359 8.99098969
H 1.05413818 2.36693192 0.49131775
H -0.37341690 6.92607880 3.38707352
H 7.14015770 -0.77746582 1.80213928
H 4.58978271 0.68630695 9.38968182
H -0.11619568 7.93582344 0.10190010
H 8.54130554 2.81828880 0.07612514
H 6.60272026 1.19746208 4.71372795
H 8.99083328 8.13838005 5.59087372
H 6.75656986 5.59342861 0.38319016
H 4.50204086 2.73204327 7.57583809
H 2.29886818 0.99573517 8.27710724
H 7.52941513 4.49533749 3.63912773
H 3.53023911 5.12865448 8.00280190
H 9.75930405 0.73286057 8.99252701
H 5.21719551 2.53874016 2.92270994
H 7.15454102 8.75789070 8.64591026
H 6.89430809 2.10154152 6.62610054
H 9.60581589 2.80901337 3.65532589
H 3.57887578 0.06467438 5.23976040
96
Energy/monomer =  -0.366781  +-  0.000773743  eV
O 9.10484409 4.02864456 2.34678173
O 2.44997025 1.52244949 7.26487923
O 5.40052557 8.55448246 1.81023788
O 3.59328651 8.89505196 6.05530167
O 5.12813473 0.57660294 9.58703995
O 1.48161507 7.97752380 9.62581635
O 8.21391487 9.24091434 0.80900002
O 7.01399612 2.35543823 8.77919769
O 2.72181892 5.91851807 3.98473263
O 6.19817924 2.91253471 1.66592407
O 9.85689354 5.48090267 4.49093437
O 9.46385574 7.61199188 6.14167118
O 5.42061234 5.19396591 9.39133453
O 4.98907089 7.32748556 4.24062729
O 3.21361923 4.02139473 5.89476776
O 6.68850899 5.16200638 4.10951614
O 8.90969467 3.79189301 6.51859570
O 8.09242249 4.95764542 0.10081673
O 0.35551071 5.47509193 8.04028988
O 4.30709648 1.00392246 4.12801170
O 4.88201380 7.90208292 8.41786194
O 3.74557352 4.13341236 1.84796143
O 7.99128532 1.15429974 3.07956076
O 1.28813934 9.27808094 4.47269917
O 0.07855797 1.64351654 9.00756741
O 6.05645370 3.41395569 6.34591770
O 7.37340546 8.64801788 7.47262573
O 2.47608662 0.22485352 2.02069902
O 6.77799225 0.82913971 5.56883097
O 0.26505089 1.81969261 4.52175903
O 1.43902969 2.66255569 1.60358810
O 2.92591405 4.17529964 8.41015625
H 9.93344498 3.66867638 1.99073505
H 1.60185337 1.30780602 7.65515614
H 6.24884605 8.95433998 1.75653267
H 4.01633644 8.21412086 5.59072113
H 5.83340263 1.08951569 9.23349953
H 0.84749603 7.30743790 9.39513397
H 9.02018166 8.81338787 0.96523857
H 6.90516806 2.92321396 9.48223114
H 2.71093941 5.31646729 4.73950291
H 5.28003120 3.21264458 1.83425903
H 9.68492317 6.34853172 4.77906227
H 8.61845398 8.03014374 6.47033787
H 6.30681992 5.41706085 9.70425415
H 5.64908981 6.67435884 4.37498474
H 3.07028580 4.31809998 6.82949066
H 6.46566963 4.54265404 4.85818481
H 9.10579681 4.44472599 5.83450651
H 8.77367783 5.42920685 -0.32392311
H -0.24538612 4.76816368 7.57953262
H 3.65939522 1.00607777 3.34549332
H 4.88173628 8.74438286 8.86719513
H 3.50629210 4.82296371 2.51997757
H 8.16531181 0.51425362 2.34656334
H 1.02116585 10.18742085 4.63580561
H -0.81389999 2.00909805 9.02258682
H 6.24272537 2.48845291 6.14345646
H 6.65327835 8.48053837 8.06447983
H 2.20065403 -0.33105469 1.29169631
H 7.25359726 0.97058105 4.72410679
H -0.01557350 2.37214661 5.26948547
H 2.19556808 3.21790314 1.68516159
H 2.88537884 3.21973896 8.41242409
H 9.39070988 4.58410835 3.09306240
H 2.92667389 0.70368576 7.02624702
H 4.77309656 9.20242977 1.50695229
H 2.78971100 9.04408836 5.58049011
H 4.67259312 1.13508606 10.16682053
H 2.33489990 7.60321426 9.51908493
H 8.21460152 9.44775200 -0.10806847
H 6.48434401 2.83008194 8.13909149
H 3.46166039 6.53077698 4.14278698
H 6.69986534 3.63299179 1.35767365
H 10.72191143 5.64194012 4.19519615
H 9.75234985 6.96107483 6.80489635
H 5.03569031 6.08965683 9.33531189
H 5.26791000 7.53596067 3.32966995
H 2.69329834 3.20818901 5.84067917
H 7.46468925 4.77606583 3.62835693
H 8.01766205 3.64704800 6.64331532
H 8.45212555 4.65711594 0.92722702
H 1.20675850 5.01629829 7.99586964
H 4.09391212 0.23994446 4.61856079
H 4.49455023 8.05863190 7.57126617
H 4.16446352 4.64372635 1.14315796
H 7.33266068 1.72820282 2.65581036
H 0.57542229 8.78229427 4.89591551
H 0.48898792 1.87337875 9.84118080
H 5.16097260 3.60730743 6.04933453
H 7.17043686 9.39611816 6.95694351
H 2.16924953 -0.37434006 2.76096988
H 5.89221573 0.65717316 5.21029854
H -0.48097801 1.69594383 3.94132805
H 1.74214935 1.89005280 2.04075241
H 3.85141397 4.31634808 8.73283768
96
Energy/monomer =  -0.362788  +-  0.000818189  eV
O 4.58872557 6.03706169 1.55768490
O 7.20609093 3.46665764 9.26887417
O 3.16584730 7.94125271 0.10919952
O 6.99881554 7.18239784 1.93527222
O 2.10224342 9.48101425 2.08683491
O 5.79663658 6.15672112 5.75818253
O 6.50551605 8.67778015 4.13950157
O 2.01802158 3.92099762 8.78458405
O 0.28461838 2.29825592 4.30440712
O 0.73114014 2.32176399 7.01156998
O 4.63328505 3.08137417 5.54017448
O 9.56278229 0.36121368 9.57689476
O 2.17678070 5.32622147 3.68572998
O 1.04345322 6.30712080 9.41561890
O 5.86148262 3.67690277 1.87389374
O 4.82873821 0.30484581 6.33790207
O 8.38992310 5.69815540 8.47233582
O 0.00460243 7.10142517 4.27142715
O 9.23569107 5.42846107 1.85112286
O 3.44598198 8.18788528 4.33500671
O 7.89789009 2.03262687 7.12434387
O 3.73729134 7.45321274 6.90683556
O 8.36053467 5.52559757 5.70632982
O 7.41680717 0.17022038 1.69991684
O 7.23684406 9.02721405 7.02583933
O 7.59382248 3.32703781 4.27261639
O 1.18853760 2.95330477 1.44760513
O 4.94274998 0.90056229 0.50607681
O 4.44171906 1.30643082 3.40283108
O 9.51678658 9.65651894 3.61615372
O 2.22821426 9.77032471 7.40886116
O 4.46223927 3.02393436 8.56954956
H 5.40243816 6.54704094 1.61798286
H 7.52781868 4.35010338 8.97703743
H 3.59968042 7.29621124 0.67582321
H 7.04427528 7.44729042 2.86053467
H 2.46269608 9.13009644 2.89244223
H 5.46832085 5.44333839 5.24174500
H 5.61034012 8.39024353 4.13453674
H 1.80519199 3.56740570 9.69625854
H 0.00222969 1.36758423 4.22489834
H 1.05035019 1.41253853 6.94253540
H 3.95719624 3.59405994 6.02733421
H 9.84500504 1.19090652 9.85362148
H 2.45241547 4.50022697 3.26217651
H 1.23657227 5.37864256 9.17512894
H 6.60124779 3.68541527 2.51348495
H 5.19137669 0.95636749 5.81066895
H 8.54778290 5.59019089 7.49300098
H 0.89731979 6.83631516 4.13356781
H 9.46870518 5.58866692 2.75576448
H 3.46521568 9.02151394 4.79738617
H 7.84642696 1.13306677 7.43681335
H 4.66767120 7.12622261 6.72789574
H 7.94287872 4.91645050 5.10560513
H 6.65910530 0.34474659 1.11864567
H 7.56166363 8.33349991 7.48077822
H 8.45941925 2.94899368 4.16909981
H 0.48558807 3.43983746 1.81976700
H 4.27042627 0.36215210 0.15723610
H 4.02148056 1.12318039 2.54589939
H 10.36617088 9.55990028 3.15337753
H 2.33722305 8.87183762 7.20337677
H 4.43417931 2.39783859 7.87124634
H 4.95788193 5.14387703 1.40389442
H 6.31123734 3.58647919 9.00495625
H 2.25975585 7.59293365 -0.07789230
H 7.06203651 8.02229500 1.52251816
H 2.46466827 8.90333939 1.35681534
H 6.76104164 6.00193977 5.76256943
H 6.47114182 9.50443459 3.69698143
H 1.37009716 3.42192078 8.25735474
H 0.46628952 2.40341568 5.24107265
H -0.22393417 2.17625999 6.92979050
H 4.19751024 2.48519564 4.92126274
H 10.27383804 -0.02844620 9.10235214
H 2.90070343 5.84264755 3.29956055
H 0.53033829 6.12774897 10.23390961
H 6.25942421 3.49690628 0.99493027
H 5.57186604 -0.09820175 6.70780182
H 9.21135330 6.03754330 8.70580673
H -0.14771461 8.03533745 4.09764481
H 8.50110912 6.06133461 1.62409019
H 3.53026772 7.58169270 5.05708885
H 7.71350384 2.58784962 7.88053131
H 3.69305801 7.32163048 7.82882500
H 8.91791344 6.13887215 5.18939114
H 8.20450592 0.35891819 1.15761852
H 7.35770321 8.75639725 6.13294029
H 7.27107620 2.99198532 5.08199692
H 1.42605209 2.30345869 2.12828445
H 4.93580151 1.71366501 0.02773190
H 5.09210205 1.94008255 3.13577342
H 8.80473137 9.65755463 2.98027229
H 3.02555847 10.18225479 7.19697189
H 3.56885409 3.37882519 8.63157463
96
Energy/monomer =  -0.376725  +-  0.000946953  eV
O 1.49726963 7.71071243 2.83763695
O 2.01633072 0.32601166 1.81453192
O 6.34287167 8.79822159 1.37997055
O 0.72638226 5.35152817 7.18684006
O 5.23147964 4.02872467 2.38405943
O 3.09783745 6.21994972 0.41881943
O 4.86628151 6.89566708 6.20683098
O 6.65574694 2.26075363 8.25932312
O 7.87178612 8.42227173 5.85313511
O 8.25581169 5.74492455 6.06948090
O 2.37550116 7.25855112 6.02707481
O 0.25053787 2.92446518 6.20002651
O 1.76158142 0.43513107 6.47812653
O 6.55920029 2.85188365 5.13130188
O 8.61995125 8.35865116 2.95552063
O 4.33164883 4.32761765 5.96580505
O 8.45040131 3.28965569 1.91626024
O 3.04331398 1.41733170 9.39160538
O 3.49922276 4.07254982 8.48624325
O 8.99410439 4.69732857 9.52625465
O 6.74016476 4.91193390 8.00065613
O 0.90794659 9.41734886 8.89740181
O 7.72965240 5.50625420 3.43375540
O 8.75368118 0.73758698 7.43274689
O 0.77523041 2.83713531 3.47221565
O 5.22982025 7.45109749 8.99768257
O 5.26639557 9.61811829 4.95801926
O 4.46745968 9.69143867 7.68106890
O 2.98571014 5.21537590 3.61996722
O 4.40939903 7.80187416 3.11510277
O 6.41707611 1.57870102 2.62284851
O 0.15662003 7.06225872 0.39118004
H 0.65594482 7.94253159 3.15549660
H 1.35606003 0.90893745 2.17084169
H 5.72778797 8.38055801 1.97540474
H 0.09312630 5.78447723 6.65158463
H 6.05824566 4.30976105 2.84012270
H 3.22778130 5.73429680 1.26805878
H 3.89336586 7.02066040 6.12971878
H 5.71591806 2.05757523 8.31775665
H 8.19067764 9.11034775 6.46906281
H 7.61258507 5.37140083 6.64815521
H 2.24112415 8.12274170 6.35787010
H 0.46775436 3.80142975 6.49796009
H 2.62370300 0.66610909 6.81604767
H 6.91306305 2.74920487 6.02682495
H 7.84186363 8.72863293 2.52118683
H 4.52967930 5.27507973 5.97761536
H 8.69711304 3.57842636 1.02568114
H 2.99925041 1.21935844 10.36821175
H 3.04484677 4.78831291 8.92405033
H 9.04841805 5.61010265 9.94778824
H 6.55957699 4.02168846 8.22524261
H 1.08873367 9.66802597 7.98740959
H 7.80448914 6.40627480 3.23018360
H 9.21715450 1.47788143 6.95609570
H -0.01364040 2.97265816 2.90885830
H 4.40975571 7.21800804 9.47401047
H 5.17333603 10.52830219 4.64219666
H 4.98484755 9.01114845 8.14015388
H 3.17361450 4.84623528 4.53026676
H 4.37676430 6.97982025 3.61565018
H 6.59781265 2.01560211 3.43299770
H 0.19588375 7.79752159 -0.22676659
H 1.91221905 7.07027626 3.39657497
H 1.91474533 -0.50070953 2.28420520
H 6.17564249 9.69050980 1.60762024
H 0.24948311 4.98923874 7.95585632
H 5.46416378 3.13951111 2.29664135
H 2.20788956 6.56002617 0.51450729
H 5.16932106 6.95140457 7.09943390
H 7.22890329 1.45415115 7.90118408
H 7.03742981 8.82077026 5.56287384
H 8.04393196 6.65901756 6.13409042
H 2.01997614 6.67677975 6.68860435
H 0.34353638 3.00082397 5.27120399
H 1.54016876 1.30513000 6.13673401
H 5.76802063 3.37634110 5.32968140
H 8.40444374 8.68782520 3.82809067
H 3.78602695 4.31393051 6.71655655
H 8.31612015 4.11516285 2.40854144
H 3.57111168 0.78747940 8.95186043
H 3.19364023 3.24788475 8.83024025
H 8.19959450 4.80502319 8.98387337
H 6.25561619 5.50771284 8.56832123
H 1.31092644 10.09202003 9.46566963
H 7.87884521 5.40045834 4.36659527
H 9.35318565 0.33687592 8.08415985
H 1.36146641 3.58670616 3.27406359
H 5.92826843 7.76442528 9.59442043
H 4.77021408 9.02926445 4.42600250
H 4.82143497 9.70293236 6.80814981
H 3.67547989 4.83663368 3.02544594
H 3.53489876 8.16713715 3.00141716
H 7.04961014 2.01618576 2.04943466
H 0.01435852 7.39648771 1.26146698
96
Energy/monomer =  -0.370438  +-  0.000925149  eV
O 3.93375516 9.36684418 0.54560280
O 1.07745492 1.98365974 6.78373289
O 8.60118389 6.44676495 4.02714729
O 0.61667061 2.93576813 3.90691376
O 7.78268814 1.66602707 0.67957211
O 5.94954491 5.74035835 4.88306427
O 4.31594276 6.90951729 8.21329498
O 6.79020882 7.99457550 6.39980316
O 6.61338234 5.67745972 0.72623825
O 3.47212982 9.27577400 6.96273804
O 1.47240543 8.59708881 1.07633591
O 9.46530914 6.80681992 6.68531132
O 3.69137573 2.28817749 6.30152893
O 5.51039886 4.34749126 7.19531631
O 6.93254662 8.29712296 1.06745911
O 3.84320164 4.56972504 1.61047363
O 0.01720047 0.73388290 2.23538351
O 4.57995033 0.03605270 4.13351250
O 7.89718676 3.01519203 5.14572906
O 7.57381630 8.96108627 3.57674408
O 1.79381275 9.34799004 4.55152893
O 6.32916641 2.25040054 2.89467049
O 4.45033264 7.17347336 2.84498596
O 8.02802849 9.46533775 8.56277943
O 0.80818367 8.90043068 8.22074223
O 3.41681671 2.53672600 3.40479755
O 7.40413857 3.77697706 8.93305969
O 6.63845968 0.83487701 6.00995731
O 5.25217056 0.97475815 8.51251030
O 2.17574120 5.87366486 9.47267532
O 0.15816116 4.55242538 8.21443748
O 1.59998608 6.22273684 4.14086723
H 4.06838608 9.85487938 -0.24024200
H 0.63248169 2.31065178 6.02794027
H 8.19818115 7.28254414 3.80688477
H -0.28412724 3.27455902 4.04189682
H 7.29747105 1.72678757 1.50708294
H 5.47588921 6.02767754 4.11128998
H 4.08920860 7.66655731 7.66458321
H 6.65227985 8.22684097 7.32437134
H 6.03196335 5.21707916 1.25904274
H 3.95264626 9.98523903 7.46431351
H 0.98343277 9.31762409 1.51518250
H 9.95192719 6.54023743 5.90994167
H 4.33815765 2.79249382 6.78611755
H 5.22541809 5.17880535 7.62480164
H 7.42374611 8.60977650 0.30574417
H 3.22712898 4.71782494 0.88893509
H -0.75998306 0.31971455 2.55676293
H 4.60843468 -0.56061172 3.44836044
H 7.33549643 3.71170616 5.44946051
H 7.53207588 8.69276047 2.63961983
H 2.19153452 9.16784859 5.37713623
H 6.78473139 2.37058449 3.76765251
H 3.86716843 6.97496033 3.54926586
H 7.91646385 10.24894428 9.11177635
H 0.45038414 8.12713051 7.82011700
H 2.49850845 2.54742241 3.74339819
H 8.27467537 4.14630747 8.69076920
H 5.80326033 0.56076431 5.58016396
H 5.67484665 1.17205238 9.36601448
H 2.94077873 6.26284790 9.00365067
H 0.57198715 3.85986328 7.71851730
H 1.26123333 5.40401697 3.74946785
H 4.79564428 9.03865051 0.83007908
H 2.02868438 2.12390709 6.70375252
H 7.80300188 5.95559406 3.90151787
H 0.48826218 2.29959106 3.20096588
H 7.51106358 2.46522522 0.14776039
H 6.19716072 6.54628181 5.35059357
H 4.79063416 7.20214653 8.93088722
H 7.75821972 7.90821838 6.38955688
H 6.89314842 4.99698639 0.06715393
H 2.59959030 9.36528969 7.40701675
H 2.43770456 8.83463001 1.06568527
H 9.40050507 6.05221176 7.19461346
H 3.75437927 2.54335594 5.42011261
H 5.75022125 4.57649469 6.29359436
H 6.89675713 7.32841969 0.95006943
H 3.40014458 3.91297913 2.17779160
H -0.35367966 1.29115200 1.55855417
H 3.72562218 -0.08496284 4.54315186
H 7.52685642 2.19736099 5.47654200
H 6.68164253 9.09230900 3.78571129
H 1.18407440 10.04573250 4.78853607
H 5.43410063 2.64684486 3.11976433
H 4.27469254 6.41966820 2.22630548
H 8.98694515 9.41629887 8.48109245
H 0.93031120 8.75782585 9.16308403
H 3.63952255 1.61736298 3.29279375
H 6.87630272 4.00957441 8.15829468
H 7.02204752 -0.04875183 6.21700668
H 5.86150360 0.99562645 7.79243183
H 1.81879425 6.49394608 10.04622650
H 0.92183304 5.03560257 8.55726433
H 1.26470375 6.95257187 3.61952591
96
Energy/monomer =  -0.380443  +-  0.000890483  eV
O 8.49718380 6.07626915 3.77840042
O 9.35502148 1.38103485 3.33131790
O 3.15336180 7.66854000 3.25099564
O 9.76282883 3.90872955 2.30302048
O 5.50297070 4.69135284 6.65324593
O 9.77717400 1.85631752 6.64344788
O 3.38076973 2.53877449 0.07197380
O 1.24974251 0.81798172 1.17921448
O 5.30916691 1.70092773 7.81561661
O 3.62549782 8.78208542 0.62482834
O 9.20316410 2.03924084 9.30802345
O 2.06671906 5.86528397 1.53144455
O 5.57121658 7.10124016 9.43987274
O 0.64150620 6.80660486 5.67629623
O 2.15260506 0.17823315 4.15761948
O 8.24418831 5.24759102 6.79182816
O 3.38549805 5.14803886 8.99939823
O 1.81003571 3.67010880 5.37882805
O 8.69098949 8.56474686 2.47057438
O 0.45573044 7.88524151 0.57892609
O 5.88046551 4.58304262 1.77045441
O 3.27212572 2.74129868 2.85008812
O 6.06859970 0.07524872 1.14702964
O 3.79788446 6.74154997 6.36908245
O 8.24515820 7.28990364 9.04092026
O 5.61919403 6.45087624 4.00325775
O 0.44417572 8.97214222 7.36915970
O 7.69473124 2.90638733 5.07162380
O 3.25247955 9.45138359 7.78528261
O 7.46703911 0.02705383 8.71411705
O 5.80506134 1.97356796 3.06146526
O 8.19059563 4.70334435 0.28499031
H 9.20393753 6.55234528 4.28525448
H 8.87641144 1.57654953 4.12279224
H 4.04249430 7.48979759 3.73111534
H 9.05936718 3.92876816 1.61752319
H 6.42146111 4.81026840 6.84287453
H 9.68818855 2.04841614 7.62380219
H 2.67353058 1.90039063 -0.00509453
H 0.76554775 0.65639496 1.96962738
H 4.68460560 0.97150803 7.55420685
H 3.29417992 8.42060089 1.46365356
H 8.80718613 2.89543223 9.62801933
H 2.52511215 6.32698441 2.22234154
H 6.52577209 7.07724953 9.59680176
H 0.49827576 7.47466564 6.36408234
H 2.63485527 0.64373398 4.84162521
H 8.89612961 5.46654701 6.15555954
H 2.49715424 5.17981720 8.61677074
H 2.31340027 4.37096405 5.75922775
H 7.84103823 9.01007271 2.27868319
H -0.06595802 8.17760944 1.35503387
H 5.33619499 5.09000349 2.46355438
H 4.07185936 2.29262543 3.15200996
H 5.14859390 -0.18457222 1.02489090
H 3.63146496 7.32206821 7.13344002
H 7.85388851 8.21314240 8.92443371
H 6.53655624 6.25767708 3.87494421
H -0.05663681 9.66670895 6.88995743
H 8.31328583 2.74613190 5.81393909
H 2.28666306 9.42155647 7.70570278
H 8.04247856 0.67130661 8.94355965
H 5.99459457 1.35853195 2.31991100
H 7.30242348 4.83066559 0.63813400
H 8.91281796 5.32051277 3.35275173
H 9.47571564 2.24811935 2.91938901
H 2.87881708 8.51539516 3.55108261
H 10.50529861 4.42057419 1.96939850
H 5.56319237 3.76826096 6.55921745
H 10.39027596 2.52448463 6.26149368
H 3.42126274 2.58120155 1.01369095
H 1.38874626 -0.05641556 0.76316833
H 4.81850052 2.14138031 8.54549980
H 4.28688812 8.14072609 0.26778412
H 9.83253574 1.80383289 9.98349190
H 2.61672211 5.79677963 0.74994850
H 5.18313217 6.21270180 9.45203400
H 1.36729050 7.13626051 5.24375916
H 1.18466949 0.44357586 4.25725174
H 8.24247456 6.07748604 7.20714569
H 3.56035995 4.15902233 9.11397552
H 2.25070381 3.62239838 4.50456810
H 8.52620125 7.71016693 2.87222266
H 1.03997612 7.20446968 0.83781242
H 5.77646542 3.64760590 2.00057220
H 2.57118225 2.08609581 2.77540779
H 6.51425171 0.00549507 0.24375534
H 4.21367550 5.96717644 6.71018124
H 9.06311893 7.45657730 9.49579430
H 5.47378159 6.50332832 4.94601297
H 0.00618362 8.87379265 8.25894165
H 7.71567726 3.83565140 5.13579845
H 3.47985458 9.23402214 8.71547794
H 6.83481789 0.54729843 8.16263390
H 6.43076324 1.98805618 3.81474590
H 8.33724308 5.44655895 -0.34840584
96
Energy/monomer =  -0.365344  +-  0.000944597  eV
O 4.70962143 0.76612854 6.22855186
O 3.59930563 8.25250149 5.53140306
O 0.61134529 9.54435921 6.38370895
O 7.90168667 1.19952393 1.54161453
O 5.15911198 9.83172989 0.49885845
O 4.43985748 6.01188469 2.41410065
O 0.32839394 5.54457855 8.71276474
O 2.56785774 7.92353821 1.40559387
O 8.25592422 1.25169754 7.81502914
O 2.09472275 1.88669395 6.04831314
O 7.64632130 8.08827400 5.64554787
O 1.52801132 2.96924591 8.39306831
O 3.78481293 3.30636787 2.24753571
O 4.32718658 4.65779018 7.89916229
O 6.40011215 9.09312820 8.06819916
O 6.60848713 5.61569023 4.19701767
O 3.27976608 5.21672916 5.32166004
O 8.97635269 5.08175659 2.83155251
O 8.29306221 4.28396606 0.30227292
O 9.57270813 7.78865814 0.57164001
O 1.61083984 0.42535296 2.45372772
O 7.48571301 3.61565971 6.54528618
O 9.14686012 0.67169189 4.10300541
O 4.13827038 2.39101839 9.52705479
O 5.35040760 3.13147163 4.72165680
O 0.62706757 7.24710274 5.02340078
O 0.21253204 4.78816128 5.94112778
O 0.18243313 0.96623611 0.09156036
O 6.76473236 6.50624275 0.88586044
O 4.95240593 7.08149719 9.06430817
O 1.43920135 3.25151825 3.58712864
O 5.88481140 9.41845798 3.55367994
H 5.39345455 0.49801636 6.89229774
H 3.45907354 7.36100483 5.79982233
H 0.82857132 8.75162601 5.86329842
H 7.00514793 0.87194061 1.43930817
H 4.97061634 9.69004059 1.43333530
H 5.22874832 5.94856834 1.87585449
H -0.40150642 5.03282452 9.12596130
H 1.69186592 7.54575539 1.19287872
H 9.09123039 0.82323456 7.84551430
H 1.88829422 2.14492035 6.97043991
H 8.50281048 8.65849113 5.69752312
H 2.38734818 2.77080154 8.79391861
H 3.96019745 4.22936821 2.24622345
H 4.53630066 5.57503510 8.16659927
H 5.88018227 8.22507477 8.11263657
H 5.84708786 5.94857979 3.73754501
H 2.61983871 5.39381313 4.65948391
H 9.57664299 4.60869217 3.38426208
H 8.51348877 4.43801689 1.27528608
H 9.55751610 8.60738468 0.12790871
H 1.67704582 1.29064608 2.85482025
H 7.77819443 2.73159981 6.75889778
H 9.77087784 0.27687454 3.50240612
H 4.27913857 3.23458552 9.02785873
H 6.16394997 3.47455978 4.97058630
H 0.33263779 7.13782692 4.13979530
H 0.80661011 4.22818804 6.37392426
H 0.40297985 1.87051010 -0.30201530
H 7.31816483 7.23334694 0.97005802
H 5.69041634 6.88776779 9.63450623
H 2.27392197 3.45112610 3.14864063
H 5.42902565 9.83651257 4.28492975
H 4.33004093 -0.11150169 6.06319141
H 3.65065646 8.27114201 4.58474636
H 1.29057026 10.22572231 6.19332695
H 8.00760746 1.26823425 2.51167297
H 4.81885147 10.72962952 0.31367302
H 3.97336197 6.78711510 2.14321136
H 0.03839493 5.41209793 7.79928398
H 2.26263618 8.81377602 1.61825562
H 7.57497787 0.63533783 8.11999130
H 3.01105309 1.56668091 6.11207581
H 7.26364040 8.20061684 6.48430824
H 1.41564941 3.84769058 8.63735390
H 4.37430573 3.06429100 2.93384552
H 3.83518219 4.88496065 7.07278442
H 6.04574585 9.50564194 8.86177826
H 7.02997398 6.39329529 4.60977936
H 4.00829697 4.86811447 4.79859877
H 8.17562103 5.19680977 3.47212219
H 7.96646547 3.39239120 0.35147169
H 9.95370674 7.14449120 -0.00914383
H 1.14654922 0.50641817 1.59545898
H 6.69749117 3.74142647 7.03165627
H 9.57726288 0.60127068 4.95660973
H 4.04798365 2.68971205 10.44437981
H 5.19757938 2.36460495 5.27772999
H 0.37577438 6.38023949 5.39459085
H -0.66564178 4.49706841 6.19239807
H -0.72074223 1.17789841 0.51921558
H 7.32780075 5.75863838 0.65762168
H 4.58162880 7.84418106 9.48153877
H 1.76334000 2.77305984 4.37700272
H 6.64288712 8.96947289 4.00430346
96
Energy/monomer =  -0.385909  +-  0.000906735  eV
O 6.68670845 5.97299767 5.50499344
O 2.83123446 9.65002728 4.94771290
O 0.36448860 8.87668610 5.72321224
O 2.45189095 1.81104660 2.91527939
O 4.01248646 5.96412659 2.56294060
O 4.85993195 3.36805153 3.57315826
O 2.98071289 7.32553291 8.35151672
O 4.78977299 8.13660049 3.95983887
O 0.74137497 5.28123093 3.59833717
O 1.52621460 3.75232506 0.45145416
O 6.08418465 3.08967304 9.06947136
O 7.53274536 6.73459244 8.10189247
O 6.60205841 5.49761772 0.98345184
O 0.38568115 6.98291922 7.79256248
O 7.03146553 9.22136307 8.77845383
O 6.25782967 1.66030502 1.57456017
O 9.59098816 0.12379551 0.44191051
O 2.67041588 9.82289314 1.04111290
O 3.55854630 1.71327019 6.98892212
O 9.84758377 4.69833851 6.16329575
O 8.63655281 7.37078571 4.02265167
O 7.68444109 3.33704567 4.53805923
O 4.38101006 9.69633865 8.95987988
O 9.48595238 1.63647079 2.91495895
O 6.67245293 8.87893677 1.88533485
O 8.91774559 3.97331429 1.68008423
O 3.55706215 4.08210135 8.54358673
O 8.98843384 0.89791870 7.18682289
O 1.06126404 2.55908775 7.68100452
O 9.11600685 6.84433746 0.93699455
O 2.21018982 7.18692017 1.13540649
O 6.33595467 1.86813068 6.45743847
H 6.65394783 5.09171104 5.17196655
H 3.57099748 9.14844036 4.60073233
H -0.11726761 8.48186779 4.99820328
H 2.48974037 1.07952118 3.53801727
H 4.65603924 5.69998550 1.94999504
H 4.56194305 4.20515633 3.25545502
H 2.92230988 7.39908600 9.36173630
H 4.64737225 7.42073822 3.32451630
H 1.66016960 5.53619766 3.60544300
H 1.16920280 3.28187370 -0.29392624
H 5.25351334 3.50158691 8.85363197
H 7.20268250 6.44362640 7.26422691
H 6.43447113 5.46440315 0.05339050
H 1.31930542 6.97449255 8.08185005
H 6.96026802 8.96537209 9.71987534
H 5.74535942 2.22252274 2.11696815
H 9.38558578 0.39343643 -0.41716352
H 3.34116936 9.98076630 0.32777214
H 2.65156507 1.80579185 7.19583416
H 9.89721107 5.38550854 6.87598801
H 9.33219528 6.78379250 3.71321106
H 6.90616035 3.33008766 3.95427322
H 4.37358093 8.82301521 8.58293724
H 10.42011547 1.87132978 3.03238249
H 6.01640701 8.65744781 2.57983041
H 9.18271828 4.37176704 2.48876476
H 3.41530037 3.37369537 7.94447327
H 9.36901283 0.20126724 6.75354719
H 0.94104385 3.30547905 7.09598541
H 9.40096092 6.80130005 0.06270790
H 1.35702896 7.17038345 1.52237511
H 5.39480877 1.92775822 6.26227617
H 7.23655319 6.44929886 4.83111477
H 3.19930816 10.34339333 5.54412699
H 1.24440002 9.12585068 5.41765022
H 2.61914730 1.31377792 2.13788605
H 3.25428581 6.30471420 2.08971786
H 4.14850235 2.77112007 3.45494843
H 3.18874550 6.40454865 8.27163696
H 4.93036842 7.70780182 4.79815674
H 0.49490929 4.96549606 4.47420025
H 0.71721840 3.92852974 0.96714020
H 6.47132492 2.83471680 8.27234077
H 8.43692780 7.00406647 8.05903435
H 7.21123505 4.80401039 1.13217926
H 0.28462982 7.65856123 7.07469368
H 7.16798210 8.36863232 8.35037231
H 6.25742197 2.19047546 0.74341011
H 9.38354874 -0.81729126 0.50305885
H 1.88207436 10.18096542 0.65213966
H 3.79298210 1.01738548 7.63178015
H 8.94515419 4.80574369 5.79171371
H 8.31902885 7.93763161 3.29629517
H 8.28918743 2.61093330 4.34695435
H 5.35045624 9.80213356 9.09289360
H 9.29142952 1.13638949 2.11544371
H 6.71131229 9.77223206 1.65995216
H 8.82435417 3.03697777 1.89210129
H 2.99970818 3.89004946 9.33336639
H 8.01578617 0.74551010 7.18204594
H 0.35818100 1.90761757 7.55592251
H 8.23943138 6.57138443 0.82967186
H 2.49830627 8.11750031 1.28351974
H 6.77576447 2.50380898 5.78979015
96
Energy/monomer =  -0.379635  +-  0.000797847  eV
O 2.33332062 4.80842590 3.93490601
O 9.41847610 5.30938339 4.00272942
O 1.56860638 7.16265965 2.52818108
O 8.01709938 7.93520355 6.97428322
O 7.94116402 3.38526154 2.26006699
O 9.83482361 4.38271141 6.48226166
O 2.39750862 3.39449310 7.61306000
O 6.34072113 6.40895462 5.37158203
O 2.02852631 0.81330872 1.92692471
O 2.06879044 9.02913284 7.19944382
O 0.83229446 8.09078503 9.58034134
O 8.22605133 2.35226440 6.83032227
O 4.03981781 1.03339958 7.78167725
O 1.23288727 1.86614418 9.17542267
O 4.83186531 0.97090721 2.74618530
O 5.87354565 3.23274612 8.68015289
O 1.76438904 4.68288469 1.11003375
O 7.81102180 0.90233231 3.04738045
O 1.47952712 0.44974899 4.59986687
O 6.11566925 8.82173920 8.58734512
O 5.79903221 3.27462482 6.01651001
O 8.41338348 9.40654755 0.78510284
O 7.64101219 6.55473900 0.71455860
O 8.73776627 0.18100306 5.45832729
O 4.28330994 8.09574604 2.97571230
O 3.88169098 4.87012291 9.28310299
O 4.02421761 7.59771919 0.06363678
O 3.80128264 7.17150688 5.70520687
O 9.53010178 5.75935936 8.87502384
O 6.15592957 5.57973099 2.80899239
O 8.37724304 2.10878372 9.60779953
O 3.48637962 2.34232140 4.60354233
H 1.38440132 4.94913292 4.14641380
H 9.54863071 5.28830528 4.97333336
H 1.74546146 6.35840607 2.04998398
H 7.54851151 7.39565277 6.32241631
H 8.35025311 4.09460449 2.84457016
H 9.64209747 4.75909233 7.39348984
H 2.78781319 2.64944267 7.08292007
H 6.09575129 5.51893616 5.44273376
H 1.67596626 1.20845413 1.16038418
H 2.78174400 9.59429359 7.43428040
H 0.12985611 8.58603573 9.92118454
H 7.39547729 2.61336517 6.43518639
H 4.83824921 0.47245026 7.90490723
H 0.26594543 2.09142780 9.15582657
H 4.52948570 0.06258678 2.87825394
H 6.49883080 3.34136391 9.32072258
H 2.54121017 4.73014545 0.52621961
H 6.89525795 0.76964760 3.11662865
H 1.42017126 0.63217163 3.65413165
H 6.59272385 8.97264576 9.44108200
H 5.64859772 3.22021627 6.94600677
H 8.25189972 8.46416092 0.92290497
H 8.24477386 5.95894814 0.24398518
H 8.50232506 0.79557371 6.16284180
H 4.61625385 7.54830933 3.66739202
H 3.19031906 4.60025215 8.65541363
H 4.31905556 7.68882179 0.94322205
H 3.34925938 6.45336342 5.34287643
H 8.93575287 6.31610870 8.34600449
H 6.47013092 5.94660950 3.59044075
H 8.68353271 1.30325317 9.99849701
H 2.75276756 1.66008663 4.59243679
H 2.26860619 4.89910507 2.99658298
H 9.70183468 6.12632608 3.59083366
H 1.40200520 7.82489014 1.84393120
H 7.29366112 8.38302231 7.50591850
H 7.92204952 2.57836533 2.81579781
H 9.31208420 3.60318947 6.45642853
H 1.66165733 3.76551342 7.13775635
H 5.53471136 6.87282562 5.65428925
H 2.90595436 1.21388245 2.02407742
H 1.82137489 9.34809494 6.31183243
H 1.09478569 8.44711685 8.68684196
H 8.13246918 2.25199509 7.76596832
H 4.13903809 1.58054733 8.53827667
H 1.67481995 2.51082802 8.66487122
H 4.45294380 1.54493427 3.43041229
H 5.21384954 3.90361023 8.90247726
H 1.29330063 3.89855647 0.95212406
H 8.18216515 0.44903374 3.87002182
H 0.58980119 0.42349243 4.90202856
H 5.30809021 8.31749344 8.82393456
H 4.99119568 2.82761383 5.69258881
H 8.28761768 9.75207901 1.64572144
H 7.17378426 6.06511879 1.35483742
H 8.67371178 -0.62618428 5.91927004
H 3.32788086 7.82161665 3.02430367
H 4.11602402 5.77590370 9.26951599
H 3.07532310 7.51217079 0.12453079
H 3.08679795 7.73439598 6.06836891
H 10.09388351 6.43452644 9.30655098
H 6.54417419 4.71444702 2.70844650
H 8.17690659 2.72212982 10.33028221
H 3.08061600 3.23428345 4.43077850
96
Energy/monomer =  -0.385066  +-  0.000801269  eV
O 9.56195831 1.65856934 4.63959885
O 8.43782425 2.04119587 0.82217884
O 9.50405788 4.41222572 4.52676487
O 7.28782463 9.76712799 9.01600456
O 5.96776152 5.96306610 1.63905716
O 1.51723099 3.95418739 7.02958679
O 0.48080635 5.28153610 9.24892426
O 4.48434305 9.78657722 0.07836151
O 3.46981621 9.58685875 5.59256172
O 7.87205887 3.90383530 8.82712173
O 1.25568962 2.24845099 1.43399620
O 1.59498596 5.01577759 2.03848457
O 6.41373444 8.57921028 5.10173798
O 7.74244308 7.12289047 0.08948326
O 3.41715431 4.84584236 5.41363525
O 9.25589085 9.07946396 7.32161713
O 6.12842178 1.17636406 6.70758724
O 4.09440422 3.77700424 2.67211151
O 4.34905481 8.29384041 2.37726593
O 7.00464249 9.34489536 2.46708298
O 3.75173187 8.01365566 7.99184418
O 9.48921871 8.72211075 1.78979111
O 1.43077660 1.05744362 6.76532173
O 2.64512539 7.25068283 4.39356565
O 9.58978462 7.44934654 4.55030107
O 5.90196419 4.21987343 6.75347328
O 2.13229370 0.66610527 3.53672791
O 7.02166891 5.79284477 4.26906681
O 4.95597458 5.56119919 9.10191441
O 2.67020416 1.65892029 9.14956093
O 1.30324554 8.34922409 9.37201118
O 6.89072609 2.22123146 3.09759808
H 9.65383339 2.59293938 4.73186302
H 8.15626907 2.70336485 0.25150204
H 8.61983013 4.65390015 4.34358788
H 7.66264725 10.37189484 9.65995979
H 5.52974701 5.73981857 0.74752617
H 1.12230682 4.37442970 7.74321747
H 0.98621178 5.36285591 10.04936218
H 4.40401840 9.16480446 0.81837463
H 3.09962845 10.05179405 4.83799362
H 7.31324768 4.34621620 8.21335220
H 1.50835991 3.16042829 1.64112091
H 2.40261459 4.69987488 2.47857285
H 6.72090149 9.08240318 4.34159088
H 8.56805801 7.35965538 0.58566666
H 3.18481255 5.70565128 5.02308655
H 8.48029327 9.41755486 7.79127312
H 6.58105850 0.97915775 7.50927448
H 4.72802162 4.47006607 2.37105179
H 3.68334556 8.01349258 3.01236916
H 6.86229706 10.27066994 2.63233185
H 4.08794212 8.74498749 8.56345367
H 10.36937428 8.71043396 1.35046005
H 0.95135689 1.38585663 6.01003551
H 1.67514074 7.37825775 4.39973593
H 8.78752899 6.94189692 4.38845539
H 6.39467812 4.65199089 6.09727764
H 2.23960876 1.26997566 2.81301880
H 6.77424097 5.60012245 3.36725736
H 5.04235840 5.01250839 8.36614418
H 2.59949493 1.40905762 8.20689774
H 2.14704895 8.16568756 8.94538498
H 7.28580666 2.30071163 2.24459171
H 8.70218277 1.48779106 4.27658653
H 9.39438534 2.05854416 0.93230534
H 9.83198547 4.95552444 5.29787540
H 7.51525879 8.85569000 9.41021538
H 5.36809492 6.66836548 1.88361359
H 1.77271652 3.09716988 7.33664322
H 0.35099792 6.20164108 9.07138252
H 5.41149712 9.90258598 -0.18222809
H 4.21529579 10.16419411 5.92437458
H 8.53705978 4.61298561 9.03113937
H 1.82598686 1.86869383 0.70530128
H 0.97698593 5.01687622 2.76453400
H 6.50871277 9.06421661 5.95375061
H 7.19267273 6.83257484 0.81262589
H 2.62598228 4.53833580 5.86968231
H 9.80033302 9.83270073 7.09314728
H 6.31590652 2.07512069 6.67755508
H 4.02579308 3.84147453 3.62896347
H 5.13145018 8.70268631 2.81664562
H 7.82190514 9.28129673 1.97758102
H 3.64410782 8.28334618 7.11832428
H 9.65128422 8.23439598 2.61128998
H 2.26892090 0.70430946 6.41764069
H 3.00220966 7.97708225 4.89624882
H 9.33581829 7.99155664 5.25872135
H 5.00286674 4.49151802 6.49715233
H 1.31629753 0.99599743 3.86139679
H 6.60595083 6.58433342 4.61123371
H 4.75360489 6.42304802 8.69012737
H 3.28297806 0.91437149 9.44530106
H 0.87581635 8.92028046 8.77902794
H 6.02677536 2.66458225 3.08308506
96
Energy/monomer =  -0.381651  +-  0.00080945  eV
O 4.25860596 0.80614853 0.71115685
O 0.62356758 5.71915436 5.51191664
O 0.26791000 1.14420986 5.55693436
O 5.52474880 4.74137878 3.74416733
O 5.20121527 3.66787338 8.38750076
O 6.83852005 3.27208519 5.47787476
O 0.24531937 2.89245796 8.13812828
O 5.74314451 7.12496185 4.82231140
O 3.38364410 9.30632210 7.95387650
O 1.46045685 8.93303680 9.72560501
O 2.45954323 2.03380060 2.41013145
O 8.76369476 9.25473022 4.04509354
O 5.18894196 3.43192863 1.19768524
O 2.54561996 3.89585686 7.06182861
O 6.95657921 1.16377258 3.10716629
O 2.35968018 6.54640579 3.52909088
O 9.43313980 3.37361288 4.32903576
O 8.36848640 6.70691872 2.54284668
O 4.70401001 9.63235664 3.72872639
O 6.29982758 9.03401852 8.30094147
O 0.06754684 6.30871630 0.21893311
O 6.11585951 6.37049294 7.33119774
O 1.26119041 9.62378311 2.58012867
O 2.84117174 3.89245701 4.17197704
O 4.07234478 7.82021332 1.61483979
O 5.62242317 1.41701317 7.03616714
O 6.48341560 6.89692974 0.52108383
O 0.58227444 3.81816292 1.56590009
O 3.16963959 0.90488052 5.76152372
O 8.76794243 5.59065628 7.83063316
O 8.89532852 0.43653870 8.23945999
O 8.88303757 1.46785641 1.19199562
H 3.56750679 1.32699013 1.17557716
H 1.28234673 5.69485474 6.21766424
H 1.23483753 1.19224072 5.57120037
H 5.50282669 4.49213791 2.80891037
H 5.53128433 4.51050949 8.07457161
H 7.73531723 3.44445992 5.12513733
H -0.16076660 3.70312881 7.98945999
H 6.64019299 7.43800354 4.82374573
H 3.94608498 8.54524040 7.74455643
H 1.46332169 9.28683853 10.60720062
H 1.83098984 2.74094534 2.07551956
H 8.12758636 9.96900940 3.91762733
H 4.31120300 3.47832680 1.52437592
H 3.42781067 3.95822620 7.41512680
H 7.64948845 1.27830315 2.47247314
H 2.85806727 7.00157928 2.84287834
H 9.81382370 3.98497796 4.96933031
H 8.97766304 7.02005959 3.16084290
H 4.42228413 9.16654015 2.95349407
H 7.15241241 9.40969944 8.50638580
H -0.35021400 5.94662094 -0.61531067
H 6.03030396 7.19678307 7.82577705
H 1.48487854 8.76400948 2.97477245
H 3.85781455 3.95184612 4.24022245
H 4.07544708 8.63949108 1.10286474
H 6.22130013 2.01415253 6.49317932
H 6.76871300 7.63370371 -0.04523849
H 0.60613728 4.63157082 1.09345007
H 3.94904709 1.14093399 6.20147419
H 7.81055260 5.84102249 7.81850624
H 9.65646362 -0.03954697 8.57128525
H 9.49535942 2.21016407 0.99181080
H 3.94554901 0.74680710 -0.19367981
H 1.23962498 5.91511154 4.74685860
H 0.02074146 1.14532948 6.44356537
H 5.52344036 5.68549347 3.82206345
H 5.31381226 3.80181503 9.33515739
H 6.28144073 3.85183144 4.93508148
H 1.19225502 3.10846710 7.86913109
H 5.11062908 7.84823799 4.59852600
H 3.42535019 9.79876137 7.13412094
H 2.30175781 9.19103241 9.32675552
H 1.89964104 1.26528049 2.78543282
H 9.26055145 9.69300079 4.83098221
H 5.24085236 2.49913216 0.99754333
H 2.64868164 3.54894638 6.18119812
H 7.04894829 1.94083977 3.67059708
H 2.57339668 5.63044357 3.48152924
H 9.75236130 2.54624510 4.73846197
H 8.95177650 6.52499199 1.74645996
H 5.42072678 10.18588066 3.41306591
H 5.78728485 9.70372486 7.78303909
H 0.47780037 7.18685436 -0.04347992
H 5.96385622 6.53932762 6.40043449
H 0.29042625 9.45759201 2.70633984
H 2.72176290 3.08798933 3.64983082
H 4.77906466 7.29034615 1.20928526
H 5.48794746 1.94495201 7.76768112
H 7.13068962 6.86854982 1.28120041
H 0.07761288 3.98749352 2.36763000
H 3.54446030 0.52570915 4.94340229
H 9.10702705 5.80996323 6.89543343
H 9.10719299 1.40413666 8.25755310
H 8.70573807 1.07406235 0.35410500
96
Energy/monomer =  -0.377319  +-  0.00087746  eV
O 9.35582542 0.11105156 0.05202293
O 0.74534702 6.29629326 5.99449205
O 7.73151398 8.95958138 4.53999901
O 0.12849426 0.75243378 5.37026978
O 1.61670637 8.74187851 1.07850456
O 3.01866913 8.74202156 8.10972977
O 5.31553459 7.60579872 8.47011948
O 9.70335865 4.46687317 2.62772369
O 3.85667419 6.66102982 1.91776657
O 4.28678131 2.84051323 6.17879868
O 2.48343277 9.26122952 3.63641167
O 9.42782021 6.74863434 0.97828293
O 7.41134644 8.37312889 1.68400574
O 3.90799332 5.06949902 8.80050278
O 3.92499352 2.06420517 0.96515274
O 1.65453756 2.90653229 5.39179039
O 2.93405914 6.70663929 4.44033146
O 7.60453987 2.41792679 5.95166779
O 7.72345972 6.29798698 5.31722736
O 4.96275330 9.21900558 1.09252930
O 0.39121437 8.74641705 7.20245361
O 5.07774019 5.65512085 5.55615807
O 9.79679108 3.22611237 9.84634399
O 6.71610117 3.63693237 8.34499359
O 2.18747282 2.75764704 2.96348405
O 6.30465889 0.49515343 7.69593620
O 2.97295952 1.63200951 8.39883423
O 7.95963907 6.27432060 8.16583347
O 5.10418701 0.54582024 4.30836678
O 7.03195000 2.31655884 3.25541496
O 1.40714645 4.14838028 7.95418549
O 5.92598724 4.01640129 1.34462166
H 10.17946434 -0.26543617 0.40826797
H 0.93312454 5.54519081 6.53827000
H 6.89124870 9.32941341 4.73330498
H 0.26520157 0.09742355 6.08118820
H 1.10159767 7.91794205 1.01290703
H 3.23958969 9.68073654 8.02817154
H 5.66748238 8.20134544 7.88754845
H 9.53042603 5.28975296 2.16799164
H 3.64979362 6.57340240 2.87630081
H 3.43128395 2.90773392 5.74486160
H 2.27168846 9.03387928 2.72574043
H 8.77557373 7.17887115 1.47589874
H 6.45275879 8.54597473 1.49702454
H 4.09507370 5.64854240 8.04853249
H 4.59478188 2.72408104 0.95728302
H 1.54350626 3.21804237 6.28866768
H 2.24973679 6.41964436 5.13325644
H 8.30959511 1.70003319 6.05587006
H 6.85621214 5.84700203 5.21800423
H 4.54015732 10.09143066 1.21670914
H -0.33239746 8.77985477 7.87133026
H 5.14573145 4.72057152 5.55751228
H 9.61684036 2.27155685 9.93712997
H 6.95974255 3.21763039 7.51786137
H 1.57422066 3.45926142 2.60637212
H 6.56540108 1.12359428 7.01196957
H 3.37070656 1.86209393 9.24668503
H 7.09780121 6.64436531 8.28807545
H 4.29568863 0.24310684 3.94767094
H 6.49810600 1.57519150 3.03067780
H 0.81374359 3.94198227 8.69170761
H 6.34068108 4.05403519 0.48631573
H 8.70571899 -0.26786232 0.67131996
H 0.07022285 6.07951260 5.34472656
H 7.55522060 8.07354546 4.80501270
H -0.57231998 0.34274673 4.82959366
H 2.15513372 8.90692139 0.30869484
H 2.10311890 8.63689423 7.75507355
H 4.39173317 7.89166832 8.43782616
H 8.98433399 4.42967987 3.18879700
H 4.21024895 7.56844330 1.77353668
H 4.17253876 2.52504158 7.09569931
H 1.84808350 9.96393108 3.84237099
H 9.03310394 6.67263031 0.12342834
H 7.61624146 8.60690117 2.62226868
H 4.35063553 5.54652309 9.49663734
H 3.31307030 2.41603088 1.59729385
H 0.96784306 2.29819489 5.18675804
H 2.60531235 7.57054853 4.14899063
H 7.33274651 2.42185402 5.06263351
H 7.81642866 6.27620506 6.30658913
H 5.10108376 9.07029343 0.15908432
H 0.36565208 7.86335659 6.82492065
H 4.29382896 5.81387901 5.09324074
H 9.94526863 3.55879211 10.75036526
H 5.73306608 3.78898096 8.29217243
H 2.08979321 2.72861290 3.91680694
H 6.83269691 0.69004822 8.45596218
H 2.19202042 2.08885050 8.48476791
H 7.70968056 5.32014656 8.34078884
H 4.75524521 1.18067932 4.91196299
H 6.60814095 3.12489700 2.87701988
H 2.17355728 4.33752823 8.45906639
H 5.52790642 4.90703678 1.49746418
96
Energy/monomer =  -0.378847  +-  0.000833445  eV
O 8.79793930 9.02887154 3.60806465
O 1.09166813 5.51113319 0.44081211
O 4.95317554 6.79489136 3.21980190
O 5.77454948 2.82678986 7.14562607
O 8.74874687 1.49504089 5.59169388
O 2.65565872 2.10133362 9.05422211
O 0.18717766 3.74192524 2.44335938
O 8.41098976 2.25833893 0.66917419
O 2.96019936 0.29768181 1.26512146
O 7.73466873 4.66455841 9.20467758
O 2.46615791 8.92819500 7.62495995
O 7.50206375 7.82009125 7.44997597
O 7.97629547 5.02743340 3.38863373
O 3.42245483 6.52487564 6.16581345
O 3.70448112 4.49997807 0.06019211
O 6.44420576 2.88610840 4.49377441
O 9.82907104 1.24439049 8.19068146
O 5.05405807 8.92011452 9.46738815
O 2.13135815 2.77447701 4.30823326
O 4.30821037 4.07181740 2.77279663
O 0.33332253 4.29902887 7.94607544
O 0.87870312 7.97455215 1.73559380
O 7.06363678 0.68227005 8.26382065
O 9.20475578 6.15405750 5.60111904
O 5.29759407 5.54035330 8.04858875
O 0.24108124 7.87474632 8.78365326
O 3.56842613 1.41539383 6.28133774
O 4.81612539 0.68047714 3.38521171
O 6.98865891 9.70051765 1.67676353
O 6.85666847 6.86513519 1.07336807
O 1.50947952 6.53133774 3.93301964
O 6.55203438 8.33297825 4.88253641
H 8.06898499 9.43104553 3.10424614
H 0.99926186 6.22892189 1.08716488
H 5.32977676 7.39300156 3.80730820
H 5.91803074 2.94975281 6.19210434
H 8.01134682 1.97707748 5.20944214
H 3.08950424 2.85537148 9.42283630
H -0.55214119 4.24520683 2.84597778
H 8.88336849 2.27791977 -0.15048981
H 2.58920670 0.98018646 0.68904114
H 7.16167450 4.66269588 8.46570206
H 2.72488594 9.57865047 6.96422768
H 8.30849457 7.85547638 8.00779915
H 7.46428680 5.62997246 2.85216522
H 3.89291382 7.16495323 5.63905334
H 2.88786125 4.92027664 0.11303711
H 6.78828049 3.74922943 4.15381241
H 10.51847458 0.62978458 8.17163181
H 5.33526230 8.04300880 9.75666046
H 2.90530086 3.19665337 3.93106461
H 4.16165924 4.40105343 1.90318298
H 0.65493774 4.77774239 8.69319153
H 1.42998219 8.69785118 1.54899788
H 7.00675583 -0.10609818 7.67258167
H 8.83710766 6.78888893 6.24983263
H 4.71452999 5.94731903 7.29917908
H 1.08034515 8.24854279 8.44204044
H 3.02841568 1.79187775 5.59674835
H 3.95476151 0.42228317 3.04802752
H 7.44958115 10.53035545 1.44316006
H 7.40040398 6.34508133 0.40358162
H 2.25343323 6.15321350 4.43459892
H 7.34794235 8.67411518 4.51513338
H 9.49533844 8.81850624 2.95834541
H 0.71440792 4.76982880 0.93201065
H 5.07520771 7.08440971 2.31740189
H 6.08016968 1.98895264 7.35322571
H 8.98312950 0.83877945 4.96392918
H 2.99878311 1.97330856 8.17866516
H -0.18332863 3.05464363 1.83816147
H 7.83547735 3.00534821 0.57747650
H 3.62537003 -0.21492195 0.76041794
H 8.55965042 4.37766552 8.80633163
H 3.14987373 9.03708553 8.26858521
H 7.15726089 6.95220947 7.53591537
H 8.38272858 5.50139809 4.13438416
H 2.84830475 6.98734474 6.73592377
H 4.22977257 5.08412266 -0.56591415
H 5.66614914 2.76064110 3.96576881
H 9.77937317 1.53579998 7.21575260
H 5.89727020 9.45657730 9.31093979
H 1.47334445 3.08777428 3.65132332
H 4.82655525 4.78226566 3.05735397
H 0.78106689 3.44346857 7.85923767
H 1.31872845 7.56593895 2.45729256
H 7.99421501 0.80031395 8.50435352
H 9.54588985 5.47682285 6.16636801
H 5.44647360 4.57008123 7.85431290
H 0.35287094 7.57545853 9.71725082
H 4.27171898 2.05779839 6.47090912
H 4.80415678 0.44261551 4.29721308
H 6.21039200 10.03447723 2.12520838
H 7.11074638 7.76759720 1.21895599
H 0.71464920 6.47206879 4.44729805
H 6.86283112 8.03986359 5.71859407
96
Energy/monomer =  -0.369404  +-  0.000843885  eV
O 7.47081947 9.62168884 3.68332291
O 0.54711342 2.75098038 7.66573286
O 1.17867661 5.67910004 8.52183819
O 6.29584885 1.45722961 0.31312180
O 5.76979733 8.82934952 9.22083473
O 2.49059677 0.13949013 2.04644012
O 3.55696869 3.48784447 4.08121681
O 4.07568645 2.46686935 1.29651642
O 8.39396286 9.50896072 8.63385582
O 5.90493584 7.38221550 3.32183075
O 2.96300125 6.35384560 0.44190216
O 6.87383652 2.60705185 7.86842155
O 7.15617371 7.16932869 0.89736938
O 2.90588379 8.89955711 9.25824738
O 8.76423264 0.66946411 6.05407715
O 6.64599037 5.25182343 6.92388725
O 3.56466293 2.95304871 7.89738941
O 4.99640465 7.15752220 7.11415100
O 5.65072346 1.85512924 4.43472958
O 3.22717857 0.59087181 6.73822784
O 9.74280548 0.50021893 2.19290924
O 7.05740452 4.97392082 4.20194054
O 9.33462906 4.35249901 2.80309796
O 9.04064941 7.16932869 7.15622044
O 3.55041027 8.66543388 4.73372984
O 9.57626152 8.02820587 0.73566246
O 1.20906258 6.41804981 2.48544312
O 1.18658352 7.09383202 5.24189377
O 5.35675430 4.82276630 0.10734272
O 0.77061081 2.76053619 4.90594673
O 3.19822693 5.26387405 6.59544182
O 9.17972374 2.70513701 0.58557701
H 8.32221794 9.68854904 3.22393799
H 0.17178440 2.53854942 8.50135040
H 0.61030006 6.37944603 8.22780323
H 5.94435501 0.62854004 -0.01177216
H 6.19807053 8.18727875 9.81306648
H 2.96357346 -0.39666557 2.74466705
H 3.66828918 3.61323738 3.15344620
H 4.27512550 3.43798065 1.12468719
H 8.43837547 10.21059608 8.01512718
H 5.03680038 7.59686852 3.63954544
H 2.29050255 6.03683472 -0.19503593
H 7.03136444 3.50722885 7.69701385
H 8.02672577 7.59154320 1.05400085
H 2.46037674 9.48991013 9.90002441
H 9.47220612 1.25864410 5.73472595
H 6.79300261 5.27546692 6.01333046
H 4.46480179 3.22145367 8.24415207
H 4.23732948 6.57306480 7.16444397
H 5.71593904 1.75902939 5.34445763
H 3.29377365 1.47341919 7.18916702
H 9.49343109 1.16094935 1.56907654
H 7.82806921 4.58362389 3.72142220
H 9.68291855 3.78234482 3.49805188
H 8.89880848 8.05526066 7.42428684
H 3.39836788 9.41898727 5.27320576
H 9.84063148 8.81608009 1.26434040
H 1.94324112 6.31552315 1.83361053
H 0.31841469 7.19325829 5.68916368
H 4.82980728 5.57409763 -0.04846478
H 1.67744446 2.57394791 4.67383766
H 2.29041672 5.55650711 6.54705238
H 9.47266006 3.32054687 1.24308205
H 7.09638786 8.79216194 3.37262535
H 1.45427418 2.63011169 7.79886150
H 0.78212547 4.96191120 8.04980278
H 6.54710579 1.98564911 -0.44903564
H 5.53450298 8.30027771 8.46000290
H 3.03940964 0.93900871 1.91698456
H 4.17824173 2.77545738 4.37769699
H 4.75756645 1.95879745 0.79788208
H 7.49276352 9.50899506 8.92446136
H 6.05507278 6.62457275 3.83172607
H 2.90769958 7.31412315 0.22643852
H 7.58597374 2.17679214 7.36938477
H 6.97309875 6.89848137 1.77382660
H 3.83207321 9.00118828 9.40656281
H 8.29953957 0.35889244 5.25079346
H 5.98551846 5.94991302 7.14050865
H 3.33612061 3.86009502 7.58862019
H 4.94058800 7.67572594 6.34827423
H 6.06921625 1.12409973 4.00559998
H 3.09898186 0.01778984 7.44963837
H 10.68022728 0.57549608 2.31994629
H 6.37054825 4.31537247 4.32681847
H 9.73056793 5.26109791 2.76095772
H 8.25037003 6.66299486 7.47625256
H 2.76773071 8.04987717 4.76610327
H 9.44806099 8.25218582 -0.18207741
H 0.53489304 6.87347889 2.03829193
H 0.96591759 6.92509270 4.28730106
H 6.27354813 5.05788708 0.04247952
H 0.86041260 3.06945419 5.78298378
H 3.33636093 4.88801956 5.71549416
H 8.23686790 2.51710796 0.79847908
96
Energy/monomer =  -0.375495  +-  0.00094364  eV
O 3.01551247 0.79984474 4.18006897
O 8.27221870 2.01538849 4.24747753
O 8.72395134 7.02467346 8.72747231
O 3.41839218 2.38220215 0.69672012
O 7.72462034 5.45892715 6.77711868
O 2.01594925 6.91522408 4.39132690
O 6.54278564 9.55524635 7.48356247
O 4.20432281 3.18473816 4.92972565
O 1.62987900 9.11221695 6.06414795
O 2.65399170 7.00794601 8.05107498
O 6.18267059 1.91761398 9.07769012
O 5.67329025 6.21721649 1.89607048
O 6.95539093 2.88390160 6.44024658
O 9.64036179 6.82487106 2.67095947
O 0.92634010 1.98982048 8.47649384
O 9.09818363 0.27743721 7.53987312
O 6.10998154 7.53083038 9.40653419
O 8.90624046 9.27848625 4.26972198
O 9.17400742 8.83952904 0.94972610
O 0.15757942 3.35704231 0.95173264
O 1.41235924 0.81013227 1.74754333
O 4.74413776 9.54559708 1.12265015
O 4.38820839 8.03890800 3.80430889
O 4.60629225 5.06635952 9.49043846
O 2.73452616 9.84158325 9.13737965
O 2.41355133 4.92506981 6.34110165
O 0.97929001 5.83978367 0.17110443
O 7.11845684 1.06644821 1.75258720
O 6.98550415 7.85729027 5.43303347
O 7.85310936 4.51305008 2.66521263
O 3.64695358 4.33604050 2.49297905
O 9.85158539 3.47457933 6.29685831
H 3.30250740 1.61398315 4.60115242
H 8.95790577 2.56500053 4.63994265
H 7.90724945 7.23221493 9.15723705
H 4.12303543 1.82315445 0.94562912
H 7.03922224 4.81881332 6.79377174
H 1.76477051 7.70754623 4.82473755
H 7.49523926 9.71831322 7.48117828
H 5.02275848 3.36340714 5.33773804
H 2.22778320 9.63798904 5.49559021
H 2.75120735 6.30986404 7.36986923
H 5.39216614 2.45042706 9.25448990
H 6.17898369 6.88019943 1.39632797
H 7.14542389 2.29446983 7.16511536
H 10.47138596 6.69418526 3.14117432
H 1.49152184 1.28007507 8.72860718
H 9.81791973 0.85509109 7.81492615
H 5.53274155 6.92255783 8.97709465
H 9.41310692 8.78355026 3.66468048
H 9.09717178 8.11495018 1.58222675
H -0.45143509 3.91569805 1.38944244
H 0.80683517 0.07022190 1.41284180
H 5.57603073 9.95804214 1.29168129
H 3.53020287 7.59296322 3.95559597
H 3.79689407 4.80817890 9.14221764
H 3.49076700 9.86383152 9.69732666
H 1.60517502 4.40971375 6.18049812
H 0.22262001 6.06980991 -0.31879425
H 7.51264572 1.35781860 2.54248762
H 6.74066925 8.36514664 6.25749397
H 7.00057411 4.65326691 2.21474457
H 3.51541519 3.73478317 1.70286751
H 10.01990891 2.81603312 6.97903347
H 2.51306725 0.96553230 3.44584084
H 8.63267803 1.11952972 4.35188103
H 8.43691635 6.35690594 8.06686783
H 2.75252724 1.65795898 0.79271317
H 7.48502731 6.17816162 6.16704178
H 2.07466888 6.19856071 5.08731842
H 6.34998703 10.23774624 8.15139008
H 4.18406105 3.47367477 4.01441193
H 2.16221619 8.56286430 6.66045570
H 1.83836174 6.78055191 8.47629166
H 6.65032578 1.83273983 9.96283913
H 5.16644859 6.64368057 2.56868172
H 7.38673401 2.43844795 5.70902252
H 8.98131180 6.26076317 2.99591064
H 0.62895203 2.47406006 9.29495239
H 9.58088875 -0.26741219 6.95147896
H 6.34403229 8.15993500 8.74476433
H 8.23296928 8.67009354 4.68000412
H 9.32940292 8.46848106 0.07477570
H 0.80288506 4.03793335 0.59476852
H 0.96469307 1.64734674 1.67337036
H 4.93597507 8.69485855 0.64863968
H 4.21210289 8.94846821 3.47417164
H 4.46651125 5.46288347 10.35661983
H 2.68340778 8.93311977 8.88921547
H 3.18999100 4.41065788 6.07126522
H 0.70821953 6.32272434 0.96742249
H 7.81632566 0.52437210 1.43375623
H 6.18044662 7.94927025 4.93395042
H 7.79526329 3.72258377 3.16332626
H 4.40560913 4.89369965 2.31479073
H 9.15210724 4.06398869 6.63555098
96
Energy/monomer =  -0.371082  +-  0.000822969  eV
O 1.10961151 3.80918121 3.19254875
O 3.67544317 5.16113472 2.35311842
O 4.55187511 8.23190498 1.03697205
O 4.58067513 1.32146072 5.62768173
O 3.70968580 7.87651062 3.90813637
O 0.57466125 8.08691978 2.45374680
O 6.19823074 6.40079117 8.37217903
O 6.37411880 2.62771606 7.26442719
O 0.54972458 6.34953690 8.32635117
O 0.05615234 0.50499153 0.02502823
O 0.32146645 3.57173634 7.57754517
O 0.34613228 5.80371475 1.08215714
O 6.91535950 1.54509926 4.02709198
O 3.08670425 0.88964653 0.60067368
O 2.77725410 3.37878799 6.41563416
O 6.34564829 4.23125076 3.07078171
O 7.37939835 9.02500534 1.66706848
O 8.41978264 8.49861336 6.34864807
O 0.84209538 8.98639870 7.59261513
O 3.28339386 7.61498070 7.60412598
O 5.50659180 8.85577393 6.37906647
O 2.29898334 6.19581604 5.59225655
O 3.92914009 5.66103268 9.49434853
O 8.19495201 2.87582350 9.34977341
O 2.00634003 9.67963028 5.02725887
O 4.13434601 3.02350807 8.87391472
O 9.19491768 1.93897390 5.66834641
O 7.43280935 5.45550346 0.88653088
O 1.31103897 1.07255936 2.70209885
O 6.98336601 4.99958801 6.21696281
O 6.33730316 7.32353973 3.83280373
O 9.23951149 6.29900503 5.13634777
H 1.30020714 2.99267387 2.80505180
H 2.91990471 4.69431686 2.68141961
H 5.53830624 8.16837692 1.10194206
H 3.78337574 1.85331345 5.52851105
H 3.31389093 8.00426483 3.02688789
H 0.14044952 8.01629257 3.32423019
H 5.46159744 6.01935101 8.92618752
H 6.91458130 2.74260330 8.06273651
H 0.49129486 5.55706406 7.83582497
H 0.90149117 0.81449699 0.36206436
H -0.12876129 3.17369938 6.84598541
H 0.68325806 6.66579819 1.32965851
H 6.62343597 2.24615669 3.40612793
H 3.44472122 1.69738197 0.18615341
H 3.30269432 3.35517502 7.20547485
H 6.92575550 4.60291290 2.43590164
H 7.84934235 9.71465302 2.09484100
H 9.09414101 8.77251244 6.98173523
H 0.66696930 8.04701805 7.81544399
H 3.97904396 8.12236214 7.10655975
H 5.21269989 9.67256069 5.99203491
H 2.86487317 6.49840736 4.92377663
H 3.59601402 5.71847343 10.43684196
H 7.88747025 3.68799734 9.76688957
H 1.75762177 9.24510384 5.85018826
H 3.92017365 3.89536285 9.19261646
H 9.58483124 1.05244446 5.66291046
H 7.24022913 6.13445854 0.22931576
H 1.70727539 0.72354126 3.47708988
H 7.79808617 5.34720612 5.77266312
H 6.25389099 6.41864014 3.60941887
H 10.17952919 6.41867685 5.24957466
H 0.80043793 3.53885078 4.07439804
H 4.39355850 4.75998497 2.75319624
H 4.23980808 7.79192352 0.31246948
H 5.21414375 1.85458374 6.13679504
H 4.66910601 7.77684021 3.74761391
H 0.76734161 8.99111748 2.29526138
H 5.77957153 7.08867931 7.87312317
H 6.45315361 3.53097916 6.86690521
H 0.43801498 6.06171417 9.23805618
H -0.53218079 1.22615814 0.03221893
H 1.28873062 3.46941090 7.39440727
H 0.65475845 5.23567200 1.79491806
H 6.15329742 1.14533997 4.41385651
H 3.67430115 0.16936874 0.61719513
H 2.73351097 4.26981831 6.06159210
H 6.95689726 4.19998932 3.79513359
H 8.09645844 8.57264137 1.27597904
H 7.63885689 8.87199020 6.67465973
H 0.37014198 9.38619423 8.33494568
H 2.58815193 8.21765804 7.85122681
H 6.09005737 8.59856892 5.74274445
H 2.54395461 6.67569160 6.39604378
H 3.46134758 6.27938080 8.85654259
H 8.83833504 3.07957220 8.71330452
H 2.80853653 9.18897152 4.78627062
H 4.97443390 3.09812927 8.37714767
H 8.33915901 1.76287365 5.29176331
H 8.34405613 5.59611320 1.13857365
H 2.04394913 1.01943588 2.10551643
H 6.90841103 5.57643890 7.04679680
H 6.54489517 7.76984406 2.98176384
H 8.77142906 7.02163076 5.59628296
96
Energy/monomer =  -0.381332  +-  0.000850333  eV
O 4.71921349 8.97249889 4.25723076
O 9.30134678 9.39912224 4.96590424
O 8.82999706 7.24279785 9.45392799
O 2.47555637 0.76421356 4.85876846
O 3.65035295 9.11903763 1.72580147
O 7.16741943 0.11345291 3.18243027
O 4.16649246 4.04587078 8.36783791
O 4.60881615 2.65060425 5.68214417
O 7.50275421 4.68407059 8.32417488
O 4.15802765 9.17070198 8.45030785
O 1.35968208 0.97220802 1.63072777
O 8.66819191 5.58274841 3.90036106
O 9.58306885 3.30967903 2.09520721
O 6.76998520 8.34985924 0.73451233
O 2.54689217 6.37808800 5.62947464
O 1.06505108 2.91399384 5.77419090
O 5.95512772 4.53469086 3.80201340
O 0.39249039 9.58497620 9.10674286
O 8.51103210 2.68454933 4.54845285
O 0.56712341 8.08528805 2.83325195
O 0.56835556 5.37707615 0.67330933
O 5.31109715 1.69106865 9.46414185
O 1.54713631 4.47859478 8.08798599
O 7.69971609 6.96797371 6.11715126
O 2.34910202 5.68596458 2.95204163
O 6.72983551 2.84748459 1.71179199
O 6.90463829 1.18060398 6.20614243
O 5.07016754 7.46658897 6.43349981
O 1.91068649 8.94305992 6.77715969
O 4.96375847 6.40839005 1.95029354
O 3.67961121 6.66179276 9.17383766
O 8.14678764 1.66866207 8.71598244
H 5.60357666 9.37690544 4.06970406
H 9.79035950 8.83912468 4.32610178
H 8.04455376 7.71338654 9.83911800
H 2.99465847 1.48850250 5.22047424
H 3.89191866 9.07357025 2.60166359
H 7.12278366 0.95865631 2.70044708
H 4.41455841 3.29242516 8.93772507
H 5.24195290 2.10401917 6.09680176
H 7.89160538 5.28550339 8.97112846
H 3.97333527 8.28519630 8.87359238
H 2.27580070 0.82423306 1.94964981
H 9.27973938 6.14204407 3.44295311
H 9.02350616 2.88818550 2.80072784
H 6.04456711 8.76777077 0.31633377
H 3.44981575 6.56879997 5.93679047
H 1.71123505 3.40588379 5.27901459
H 6.84879303 4.75798035 4.01689243
H -0.19976425 8.82430840 9.17877197
H 9.36877632 2.69259834 5.04128170
H 1.23768806 7.46181583 2.58625031
H 1.29147339 5.51824284 1.30349731
H 6.10146046 1.77026176 8.99445152
H 1.09985924 4.83071518 8.87807083
H 8.36510181 7.69402599 6.34536457
H 2.27322769 5.89126873 3.89502048
H 7.48966217 3.24618721 1.29498005
H 7.20792198 0.47695732 5.67579269
H 6.02350140 7.19398308 6.42012548
H 1.97420883 8.14734840 6.33167839
H 5.49067116 5.87129211 2.54092026
H 4.05005264 6.17927933 8.45541954
H 8.95415688 1.12193274 8.88114929
H 4.89794350 8.49610901 5.03907394
H 9.95989418 10.06764221 5.28146982
H 9.37784767 6.86308098 10.07721138
H 3.09474850 0.12797546 4.47060013
H 3.51768923 8.19360352 1.49393845
H 8.06459808 -0.05254364 3.48871231
H 4.44803619 3.77385330 7.50714493
H 5.12664986 3.38741302 5.40437317
H 7.14921570 5.20884705 7.66550827
H 3.45228577 9.28070831 7.82501411
H 1.26537514 0.34859180 0.91832733
H 8.99420547 4.68562317 3.74844646
H 10.03363037 2.51144981 1.69932556
H 7.12955475 8.91171074 1.40588379
H 2.15524101 5.84999275 6.31244659
H 1.15303802 3.26109695 6.66237926
H 6.01893616 3.80461693 3.15531921
H 0.92251968 9.53666115 8.35820770
H 7.88622856 2.23184395 5.11230707
H 0.92134094 8.99493980 2.69464111
H 0.11286926 4.70927858 1.14628601
H 4.87197399 0.93502235 9.08744049
H 2.46175003 4.25675869 8.26060867
H 7.74763393 6.78069115 5.16945887
H 3.29242516 5.79859877 2.73219538
H 6.23504257 2.35386658 1.10407829
H 7.45922470 1.20299244 7.03129959
H 4.94712543 8.14078331 7.13118362
H 2.04981613 9.60280228 6.00513077
H 5.56714821 7.13305664 1.74847698
H 3.80180740 6.12430573 9.92244911
H 8.47670937 2.53461409 8.42494678
96
Energy/monomer =  -0.380955  +-  0.000836887  eV
O 0.18603706 7.63606167 2.75992775
O 3.48483181 5.02536201 6.99521971
O 2.45433283 0.60709190 0.88182259
O 0.27668571 8.85657883 6.52967834
O 5.06737185 1.65091324 8.15462112
O 8.05497360 9.64910126 3.57703018
O 8.70645523 5.66714191 0.19780350
O 4.35525322 2.85512161 1.19798279
O 7.19384384 5.12393951 2.48448849
O 5.94556427 6.48456192 9.13990974
O 0.51644516 2.11451817 9.59631920
O 7.41451073 5.72669220 6.57020378
O 7.59091187 2.37019539 2.88629913
O 3.50429916 8.05654335 7.44702530
O 3.37443352 2.10078049 6.24341965
O 9.82347488 4.73719788 6.51104927
O 0.47574806 6.72593117 8.22166252
O 2.47471809 9.31349945 4.68616486
O 6.12007141 9.39779663 0.02381539
O 2.39657402 7.80570507 0.07170486
O 0.41849136 2.21400762 6.98703766
O 3.85560369 5.71068382 0.87614250
O 6.07410622 8.63185787 6.39901543
O 5.47272444 9.28847694 2.62135935
O 4.93285561 1.75391960 3.76352119
O 7.50883102 3.01569557 7.57525635
O 5.10494137 6.63944817 3.08907318
O 2.82545352 6.13545036 4.56132078
O 7.65650368 1.76142120 0.04645406
O 1.00191498 4.31386566 3.80048275
O 1.93157578 1.90449524 3.38921165
O 1.25778961 4.50302029 1.07292747
H 1.08443642 7.56007576 2.42682457
H 4.20497370 5.25937462 7.51094913
H 2.42651272 -0.31940651 0.71618748
H 0.99111176 8.82815552 5.92043686
H 5.95799589 1.78208923 7.90600395
H 7.79588699 9.16125870 4.33254623
H 9.36739731 5.09144306 0.55310440
H 3.64249992 2.23561859 0.86961365
H 7.42604828 4.24361420 2.78703594
H 6.03687286 7.38846779 9.33340645
H 0.69486427 3.02405739 9.73317337
H 7.07170105 6.20175552 7.39587212
H 7.35178375 2.22840691 1.98338318
H 3.25035095 7.17954063 7.11007309
H 3.76235390 1.75085258 7.04916000
H 9.01707077 5.22901154 6.42829418
H 0.23157501 5.99871254 7.65917206
H 3.21127129 9.00341797 5.21286011
H 5.81757736 9.39060783 0.95513874
H 1.59284782 7.59138298 -0.38432312
H 1.33666611 2.14714909 6.69431305
H 4.34737206 5.86358070 1.73056221
H 5.65394974 8.91477966 5.56230927
H 6.42524815 9.41297436 2.84207392
H 4.59431458 2.11828470 2.98024225
H 8.18806076 2.62503815 7.02875423
H 5.25768948 7.59897709 2.89477921
H 3.64775467 6.16222954 4.05968332
H 7.61013603 2.37997627 -0.71115434
H 1.72740936 4.91723251 3.98525143
H 1.82117844 1.63405991 2.47080040
H 2.11816788 4.93005419 0.95880222
H -0.12121391 6.76496410 2.80267715
H 3.48710966 4.07240677 6.87813568
H 1.74320316 1.08175659 0.42481899
H 0.16023636 9.77633667 6.66316605
H 5.03943872 0.79849625 8.60028076
H 8.86831284 9.15661430 3.29964828
H 9.20124817 6.17542362 -0.48821831
H 4.02633476 3.74059296 0.98513031
H 7.71159363 5.27349854 1.67992210
H 6.73404694 6.23602486 9.67849731
H 0.42615318 2.09688473 8.63069344
H 7.26315689 6.36404037 5.87960052
H 8.16352081 1.66831207 3.22423553
H 3.26153183 8.10818672 8.40138626
H 3.88544273 1.83411980 5.44676208
H 10.29175282 4.64707184 5.67573166
H 0.29678726 7.48655128 7.61189842
H 2.01239014 8.49435616 4.56343460
H 6.78808022 10.13062477 0.03100140
H 2.83414078 6.92782784 0.21310043
H 0.29981232 3.17012501 6.87804413
H 4.54180002 5.90579414 0.19108963
H 5.38121223 8.31498146 7.01703262
H 5.05311441 10.11662006 3.01127195
H 5.85886002 1.94446421 3.68770218
H 7.38652802 3.88566017 7.22997236
H 5.91789246 6.19095612 2.89594269
H 3.13207960 5.83151054 5.42004824
H 8.57428551 1.64544868 0.16303307
H 1.33811760 3.42105103 3.83211327
H 2.31799316 1.09546661 3.75947952
H 1.04017639 4.37708139 2.00177860
96
Energy/monomer =  -0.382947  +-  0.000809741  eV
O 3.14345169 7.32798672 2.46194839
O 6.10353279 0.03331184 8.99275970
O 6.17492580 6.71994972 1.30609798
O 4.62669182 8.17387772 7.11638641
O 8.25808239 5.29224777 9.42835236
O 3.92364883 4.63508701 4.12829208
O 4.45383835 9.41003609 3.70935249
O 3.63923454 2.18429565 5.46962738
O 6.54450989 4.57424164 3.02670097
O 8.17957306 3.86047173 6.45048523
O 1.56818199 9.14182854 1.11803818
O 0.63549232 0.64109039 3.50431442
O 8.18874359 8.37975883 0.83435059
O 4.22656631 5.38157082 6.91521454
O 6.45806313 1.45622253 6.32801819
O 1.42647552 7.07584763 4.57614803
O 1.96077156 8.18274689 7.13922501
O 1.53715324 0.73954201 6.00230789
O 6.18500614 2.62300682 1.25665808
O 1.89852524 4.37291336 8.32906723
O 9.35414505 5.01561022 3.68001556
O 9.73719501 2.25197792 7.93953896
O 6.81085968 9.00275326 4.84929466
O 3.67969513 6.39478302 9.83258915
O 2.86548805 4.12527514 1.54955101
O 8.54030991 1.11311913 0.60981596
O 0.37669468 3.06147575 2.07276154
O 0.58555889 6.97737694 9.11649609
O 4.24172783 0.88790131 1.20336509
O 9.17408180 8.12559128 3.26156712
O 5.84835434 3.96025085 8.60852051
O 7.55056000 6.72507954 7.01258183
H 2.53578568 8.12374592 2.17730141
H 6.76440811 -0.27215195 9.56718254
H 5.41833687 6.58502007 0.70262718
H 5.34609795 8.07058334 6.45365143
H 7.72100449 5.59820557 10.13098335
H 3.49126816 4.45876694 3.30232620
H 4.05239105 10.19895744 4.07224560
H 2.84115791 1.79278564 5.83561707
H 7.43413925 4.83600998 3.22981453
H 7.43560028 3.21286964 6.56032562
H 0.96819305 8.65547371 0.56931877
H 0.53766441 1.49726868 3.06469345
H 7.40745544 7.81658745 0.94278717
H 4.11875534 5.30667305 5.96314621
H 5.58539009 1.81495476 6.09271622
H 2.08567142 7.00212479 3.87265205
H 1.66867828 7.76868820 6.30203056
H 0.74785805 1.10745239 6.46928024
H 6.03184986 3.06579399 0.38016930
H 1.48652458 3.51566315 8.09386444
H 9.62419510 4.41629457 2.96515656
H 9.25459099 1.80874634 8.61249542
H 7.57122421 8.65725422 4.33217621
H 3.50035238 6.85522652 10.66385555
H 3.53347969 3.49957752 1.21854782
H 7.67716599 1.51389694 0.68837959
H 1.28371143 3.38259506 1.91040039
H 0.82083416 6.06348991 8.85270119
H 4.15784645 0.28791428 1.94893885
H 9.73733711 8.95684052 3.34496975
H 5.05710983 4.31433868 8.17436028
H 7.92603683 6.49499702 7.87101030
H 3.83076668 7.79072380 2.98261452
H 5.37376785 0.13197899 9.55307961
H 6.10673523 6.04508591 1.99211216
H 4.95173073 7.99938202 7.98065948
H 8.97807884 5.89756012 9.55842209
H 4.87353134 4.71022034 3.84873962
H 5.30761719 9.33860397 4.19679356
H 3.45438957 3.07907104 5.33931732
H 6.57219315 3.90678406 2.30599117
H 8.06548882 4.61463165 7.01233292
H 0.92829895 9.67634010 1.58262253
H 1.06611443 0.79814529 4.38590050
H 8.53961182 8.38444710 1.73620605
H 4.24974823 6.31047630 7.12252426
H 6.31801414 1.02755356 7.15365601
H 1.02381134 6.22861862 4.49008274
H 2.90007591 8.18816566 7.12638855
H 1.67035103 -0.18583298 6.34836197
H 5.50984383 1.90807915 1.32021844
H 2.67070198 4.44611263 7.80508804
H 9.00031281 4.54254007 4.37668610
H 9.09144211 2.89555168 7.67420006
H 7.02842712 9.82396126 5.26693535
H 2.89519978 6.63506317 9.37405682
H 2.82071877 4.84330082 0.98676682
H 8.40845871 0.14208984 0.65501791
H 0.15546513 2.57019234 1.24410629
H 0.95741081 7.47596169 8.37925911
H 3.60039711 0.66672134 0.56786829
H 9.75440025 7.49958801 3.72659016
H 6.55437469 4.60348129 8.71619034
H 8.29315186 7.16387606 6.67297173
96
Energy/monomer =  -0.383423  +-  0.000781418  eV
O 7.71076393 1.00215435 2.88884354
O 2.86502004 6.56850338 1.72437286
O 8.40569115 0.82635880 8.05135441
O 7.47218323 4.71794128 2.21655273
O 8.74394894 2.98941803 5.13376427
O 2.16516113 3.48773479 4.70661545
O 7.62363434 7.80714417 5.93988323
O 3.90513802 6.20956421 4.68112183
O 4.26965332 2.16229439 3.40308952
O 1.20392036 5.34697247 9.84472847
O 5.12978363 9.39815140 2.63786888
O 5.07047462 9.74403763 5.98794174
O 5.75687408 1.43874359 8.40859222
O 0.31278229 7.04046822 2.79176331
O 9.64637184 5.94673538 5.41163635
O 6.68254089 2.31682587 0.87039948
O 6.34925079 7.11781883 8.23455620
O 0.51827049 0.17701721 2.35317612
O 2.26470566 2.71924400 1.44222939
O 5.72724819 3.23909473 5.50354767
O 1.08993912 2.17596364 6.84593964
O 8.37673187 6.37759209 0.26052856
O 6.35980797 6.90541458 3.84513664
O 0.17028809 4.07715130 2.63146067
O 2.04357719 5.83092737 7.12858009
O 2.66096878 8.35989571 5.80052137
O 0.16858292 9.39425278 5.13634872
O 9.77566719 8.81175232 9.76900768
O 3.19130135 2.82501984 8.85678864
O 2.62975693 8.71517754 8.57960701
O 5.12433243 9.16807938 9.83949280
O 4.62634277 4.92960739 7.36221647
H 7.04886436 0.36627102 2.82652092
H 3.69382715 6.15036011 1.51413155
H 7.49121952 1.08006287 8.20344734
H 7.97060394 5.36397934 1.71181488
H 8.78223991 2.18653488 4.53545189
H 2.87430191 2.98040581 4.19077301
H 7.14075089 7.78400993 5.09078693
H 3.21970177 6.82176590 4.99797058
H 4.81075668 2.70620155 4.03118324
H 1.43939209 4.70495510 10.50288391
H 4.95467758 9.26564598 1.70674515
H 4.77486229 9.79923248 6.90076828
H 5.70941162 0.65489578 8.96380615
H 1.25114441 6.96592522 2.66366959
H 9.54775047 5.03459549 5.14426804
H 6.30561447 2.27425766 -0.04867172
H 5.92487335 6.26885223 8.06481171
H 1.32519531 0.70227051 2.12320328
H 3.07800293 2.39371872 1.84799016
H 6.60842896 3.47014904 5.22522354
H 1.40683746 1.30303013 6.93578339
H 8.82834339 7.21058083 0.18799400
H 5.47623634 6.56944180 4.06144238
H 0.94334030 3.58835983 2.24001741
H 1.75459290 5.80872631 8.00124741
H 3.36012268 8.96957779 5.60328341
H -0.77602863 9.15421104 5.38087463
H 10.04234123 9.35682297 10.54906273
H 3.50858116 3.67708397 8.55110931
H 2.59654617 8.21863365 7.77460909
H 5.35763931 8.34111786 9.40532112
H 3.77942657 5.17766428 6.99074888
H 7.39294243 1.59672070 2.16949844
H 2.32774663 6.30973053 0.95703602
H 8.78107357 1.54316902 7.57649660
H 8.20842934 4.19963074 2.61819839
H 9.46176910 2.89233017 5.71430397
H 1.37195969 3.59705639 4.13238144
H 8.28467941 7.07319069 5.90025330
H 3.48177528 5.31604767 4.58194733
H 4.58839035 1.24199867 3.29607487
H 0.26274681 5.40587234 9.87581444
H 5.29694748 8.61975670 3.14052010
H 5.99013519 9.46929550 5.92375183
H 4.89479065 1.89642334 8.45204926
H 0.15296936 7.98001289 2.65987778
H 9.81904030 6.41188622 4.53408432
H 6.82285500 3.25287247 1.06754684
H 6.75551224 7.40829086 7.40731621
H -0.28168869 0.70094299 2.48590851
H 2.44409180 2.81014061 0.49576128
H 5.79281235 2.43778658 6.00418091
H 1.66921997 2.62940836 6.15245819
H 7.54974890 6.55676842 -0.21678925
H 6.92277145 6.18116474 3.63130569
H 0.46632576 4.98054218 2.60448217
H 1.28266525 6.02384281 6.59786320
H 1.80167389 8.69588280 5.60692263
H 0.19969845 9.39872742 4.18445206
H 9.23987198 9.39906502 9.23620415
H 2.65963936 2.55162239 8.11255455
H 1.75208664 8.75830269 8.95436764
H 4.19648743 9.33664131 9.77194214
H 5.08798218 4.44821501 6.65573835
96
Energy/monomer =  -0.378569  +-  0.000988191  eV
O 0.68548965 4.29726124 8.86139107
O 1.54470289 2.88918877 5.40162230
O 2.25827026 7.00864410 6.95889568
O 8.20964813 6.28286362 3.14356995
O 0.66654778 2.75194931 2.49253273
O 4.80685425 9.15920067 0.26854324
O 7.86383057 3.58026695 2.52342415
O 0.47994614 8.93756294 7.73799133
O 5.29271698 3.29487419 3.54497647
O 0.38881874 0.13837624 2.83921814
O 6.27499390 6.87649155 6.14779472
O 5.05887985 0.53414536 3.53559494
O 7.79431152 0.32412338 3.99193573
O 8.90681458 4.94192696 6.69249725
O 3.37875366 5.88646698 9.14786530
O 1.31919289 5.54605484 4.89150429
O 1.70772934 6.75173759 1.36357117
O 8.53142929 6.54428101 0.49168968
O 7.67980289 9.27462959 6.63219261
O 5.87851524 6.73914146 8.97812653
O 4.16125488 3.24063921 9.78939819
O 2.06143141 8.10725975 3.71961403
O 5.72551537 7.73672676 3.12755680
O 3.26992035 1.02715683 8.42367744
O 9.69521141 9.08586693 0.38009644
O 7.30794525 0.16429710 9.23554802
O 7.66383076 2.58255386 7.07309341
O 0.38662910 1.74572945 7.53693295
O 4.80108452 1.77924538 6.09396839
O 6.91104126 2.66776276 0.12450981
O 3.21826935 2.17431641 2.19979668
O 4.51864243 5.74547434 4.50898027
H 0.68622017 3.39950848 8.81151581
H 1.07419455 3.74717712 5.27384806
H 2.69650936 6.48526096 7.65274954
H 7.57829285 6.95112610 3.37331009
H 1.54014111 2.98616409 2.17493248
H 4.90870285 9.02444553 1.19198990
H 7.82133102 4.52553558 2.65494537
H 0.42379379 9.88103485 7.53118896
H 4.64158630 3.34686089 2.87174654
H 0.29164505 -0.20113945 1.93654251
H 5.58045197 6.49343109 5.65596008
H 5.08308792 0.56356812 4.51226139
H 7.80952454 0.01113129 4.90833282
H 9.50236130 4.91851234 7.45697784
H 2.85908890 6.18563843 9.86095810
H 1.49615097 5.99549103 5.77850342
H 1.64830208 7.26156807 2.17956161
H 8.78814125 7.45009995 0.54311562
H 7.14219093 8.53598213 6.36791182
H 4.98112202 6.40547276 9.11523438
H 3.86538315 2.41692090 9.31998444
H 2.64286065 8.45967674 4.39878654
H 5.70163536 8.66991901 3.44516659
H 3.69581604 0.31258392 8.89971542
H 10.19295883 8.94402599 -0.44568062
H 7.29253769 1.16577339 9.35996151
H 6.76831579 2.39967346 6.80012894
H 0.85022068 2.24423218 6.83602428
H 4.32324409 2.38705444 5.52815390
H 7.25232315 3.10672760 -0.62861252
H 3.52859116 2.42144775 1.30815887
H 3.58337784 5.57906866 4.66173029
H 0.50149727 4.47659779 9.74468231
H 1.42495131 2.48243332 4.56405258
H 1.67192841 7.66950893 7.38027143
H 8.40169144 6.26992035 2.18788528
H 0.58607292 1.77091599 2.66456413
H 5.08024979 8.22899818 -0.07758331
H 8.81884766 3.32328796 2.58978462
H -0.38708115 8.50898933 7.66033173
H 6.12784195 3.47700882 3.14307737
H -0.50864601 0.23746490 3.19912338
H 7.00205994 6.26742935 5.95944214
H 4.88678169 1.47803879 3.27322388
H 6.99768829 0.83304977 3.85285950
H 9.35475540 5.20229149 5.87717056
H 3.47087860 4.91690063 9.29613113
H 1.20068169 6.22361374 4.24771309
H 0.79579353 6.53924942 1.32875252
H 7.72739220 6.62453461 -0.01132393
H 7.31311417 9.59828186 7.54235125
H 5.95883846 6.92876244 8.03073120
H 5.12929153 3.09744525 9.68921661
H 1.29642308 8.74259758 3.70328331
H 5.15064049 7.23032856 3.68762589
H 2.40733671 0.87772942 8.66709805
H 8.86165047 9.44931221 0.05472851
H 6.35600662 -0.04462242 9.47541046
H 7.74494171 3.54137611 6.94070053
H -0.54357815 1.87489700 7.32160807
H 4.13662529 1.34860611 6.62259293
H 7.32657623 3.13556671 0.91675377
H 2.96973038 1.20867538 2.23199272
H 4.93123627 4.87674236 4.29317570
96
Energy/monomer =  -0.382204  +-  0.000883384  eV
O 4.60524368 3.92878580 1.64643860
O 4.47972918 3.40328598 7.70208502
O 6.98528481 0.25414085 8.19192410
O 6.44663048 8.19672012 2.11491013
O 5.31371593 7.92619705 8.58185768
O 8.80607224 9.46697044 1.91896057
O 1.16147614 6.06984329 0.97292900
O 7.37963295 6.57336044 4.02940369
O 2.44380951 6.87096786 4.60779715
O 4.33669662 2.89201164 4.03248596
O 2.26884079 9.39717484 5.77074051
O 8.77392387 6.99339676 8.08622932
O 9.13867188 2.29121017 2.29718781
O 3.09774399 9.34860229 9.50975037
O 9.85680962 7.14621353 3.29934311
O 3.63468552 6.47070313 0.88607407
O 4.78508949 0.54047012 6.62919426
O 7.95691299 8.53145027 6.12736702
O 0.43042183 5.02936745 7.01261520
O 0.57375526 8.39105701 9.79542542
O 8.64854431 2.82354712 6.06669617
O 6.59952593 4.03332710 9.44745636
O 4.88542366 6.67033291 6.04157925
O 7.02406025 6.43048859 0.36310959
O 4.36022949 0.23041198 3.26527405
O 2.43990326 3.92960167 5.52736092
O 7.05668974 3.57622147 3.78068542
O 0.33254814 0.84147263 7.46636772
O 1.51477432 1.31643867 3.89587927
O 8.66756439 1.84240341 9.55123234
O 2.91344452 2.68618774 9.77429771
O 0.54673004 3.90659618 9.48739624
H 4.38398743 4.80163050 1.43721390
H 3.89260316 3.94302082 7.15216064
H 7.51226234 0.80095482 8.80794430
H 7.22402954 8.70067978 1.92416382
H 4.55217552 8.32059479 9.00302696
H 9.16670990 8.97003937 2.62856674
H 0.88456726 6.78716087 0.40396500
H 8.32146263 6.72209930 3.90989685
H 2.80293655 6.93084145 3.71934652
H 4.45396423 3.22846794 3.16293335
H 2.35120010 8.51011086 5.40447617
H 9.43032837 6.40293503 7.70791149
H 9.85079956 2.17147064 2.90536499
H 2.13038254 9.13713455 9.41235733
H 10.00070000 6.57767487 2.52154160
H 3.80625725 7.37129211 0.68170166
H 5.58496189 0.60983467 7.24445534
H 7.79007530 7.82987404 5.53281212
H 1.22076225 4.85039330 6.51394510
H -0.23044968 8.18280125 9.30847549
H 8.26177216 3.09371805 5.23090363
H 5.82672930 3.89300728 8.86432648
H 5.14075279 7.14171886 6.77651978
H 6.26278734 6.70686531 -0.14854717
H 3.55939293 -0.01893312 2.79344177
H 3.08200073 3.50459671 4.95259190
H 6.15592194 3.42510414 4.08771133
H 0.92077732 0.20466232 6.97552490
H 2.39104462 1.52222824 3.65230441
H 8.94379044 1.77904892 10.46270657
H 3.51164246 3.15657043 10.39424896
H -0.10453796 3.22265100 9.70293999
H 5.39791489 3.67994308 1.17506409
H 4.38925886 2.55033493 7.29053116
H 7.57805729 0.22934437 7.45309067
H 6.44989395 7.49208832 1.47937012
H 5.94475937 8.62850571 8.50942230
H 8.80057907 10.38262463 2.18770599
H 0.96593094 5.29836082 0.40521240
H 6.96872902 7.08553314 3.30403137
H 3.24527740 6.78762245 5.21286774
H 4.72298431 1.99952888 4.00605774
H 3.00379181 9.39257050 6.35726166
H 8.32411385 6.64514160 8.89709377
H 8.35698700 2.66933060 2.75506592
H 3.10696030 10.27826118 9.34051132
H 10.47484398 6.92678070 3.95010757
H 2.65320396 6.33986664 0.80585670
H 5.03461647 0.53972435 5.70160007
H 8.21775818 8.12414742 6.95193291
H 0.44785881 4.69304848 7.96515083
H 0.31998062 8.76957798 10.61095428
H 9.01575851 3.58676505 6.48731232
H 7.30694485 3.43612480 9.23066902
H 5.66065598 6.32573605 5.70378208
H 6.92288971 5.48962021 0.09677410
H 5.04207611 -0.39927670 2.95245123
H 1.65719604 3.36596870 5.49811792
H 7.16440201 4.52537251 3.86040497
H -0.16748047 1.32896805 6.80688572
H 1.66336441 0.71238136 4.64377642
H 9.26228714 1.26156235 8.96853447
H 3.23066711 2.89569092 8.88698578
H 1.39352417 3.47675538 9.59780979
96
Energy/monomer =  -0.372892  +-  0.000870098  eV
O 2.02825546 3.63160801 4.47090149
O 0.72695637 8.27833748 4.41592312
O 2.67600250 7.97883034 6.16489887
O 9.32234764 2.64221191 2.96965027
O 5.82924318 5.85313416 6.05927658
O 1.51154709 9.26185513 1.56424332
O 9.11969757 2.07524872 7.94376564
O 5.25832176 1.03182602 6.14548492
O 0.82283401 1.45331764 5.68818951
O 3.74877930 0.64714622 3.17893219
O 6.74055481 1.70710564 9.77699661
O 6.68859100 3.53656006 1.99674416
O 8.86009979 7.33164024 7.81352997
O 4.79992676 4.02997398 4.34098816
O 7.39001274 7.26588821 2.25621796
O 6.39685059 0.20250320 2.27310753
O 2.93394852 3.36598587 1.24610138
O 5.08766556 8.07294083 4.58250046
O 8.00893974 5.50655937 0.18206406
O 4.37767410 2.50243330 8.92548752
O 1.65116501 4.34395456 7.15916443
O 4.21791887 5.13471794 8.09471703
O 2.13390160 6.34304047 3.15679622
O 0.42837524 1.60116005 0.75510883
O 4.90540314 6.22512150 1.88792849
O 0.81267929 5.31624413 0.93776035
O 7.87178040 0.39182091 4.91032028
O 7.92742062 7.47960472 4.99964809
O 2.94343567 0.56272316 7.53967142
O 1.45117569 7.38561249 9.05790043
O 6.82155609 9.35023117 7.92427826
O 4.19553757 7.72856522 9.47820854
H 2.96291542 3.72083235 4.47306061
H -0.22031403 8.09094620 4.43346071
H 3.48815727 8.00531292 5.62979317
H 9.90638733 3.26824951 3.43018341
H 6.74792767 6.09905624 5.80288315
H 2.30812836 9.61744118 1.91347504
H 9.55204773 1.70766258 7.16265869
H 5.82932854 0.32119751 6.50980377
H 1.11673737 2.15549469 5.09603548
H 4.65618134 0.44005775 2.81993484
H 7.56935120 1.95212364 9.33984756
H 6.74863434 4.05618286 1.18101215
H 9.78536987 7.56252480 8.11487579
H 4.91178894 3.16372108 4.69385147
H 6.59512520 6.73431015 2.10417938
H 6.73898697 -0.67342758 2.07387543
H 3.33879280 3.92762375 1.88204956
H 4.88630295 7.63623238 3.75309372
H 8.97282982 5.31751823 0.23756218
H 3.82949829 2.84139299 9.65776062
H 2.32951355 4.82876730 7.64975739
H 4.71177959 5.31163597 7.28612518
H 1.66457748 6.10414696 2.36689329
H 0.06765270 1.89416695 1.62233353
H 4.02663803 6.07799482 2.27573061
H 0.96916199 5.95762062 0.20630169
H 7.74805450 0.67214584 4.00767136
H 7.89813185 8.42642403 4.96050787
H 2.67314911 -0.33526993 7.32371426
H 2.31140900 7.52472687 8.69756794
H 7.57159424 8.86273956 7.67592812
H 4.55057526 6.96647263 8.97196579
H 1.61789894 4.00601435 5.28923416
H 1.15234661 7.41519165 4.04853392
H 1.95033073 8.14690304 5.54365206
H 8.64525032 3.24595261 2.65624237
H 5.64998627 5.19394684 5.40049362
H 1.17721176 8.75317860 2.30225754
H 9.43770218 1.64752769 8.69835854
H 4.40082741 0.75884247 6.52148438
H 0.29787445 0.87200737 5.15545034
H 3.91175842 0.53949356 4.12313461
H 5.99238205 2.06722260 9.30710220
H 6.63812256 2.64159775 1.64358234
H 8.44022369 6.81449699 8.49684906
H 5.49458313 4.04189873 3.64595795
H 7.45508003 7.46918869 3.17219162
H 6.43401527 0.73109055 1.47463989
H 2.49101830 2.68714333 1.76667786
H 5.59861374 7.36255455 4.98275185
H 7.99933624 6.13478661 0.91709423
H 3.84625816 1.92189169 8.36935043
H 1.05168533 3.79002976 7.63809967
H 4.42706919 4.18410301 8.29190254
H 2.12319946 5.53373432 3.70689583
H 0.85996819 0.79110336 0.95099640
H 4.73171806 6.65241671 1.03270817
H 1.50331497 4.58882904 0.88313770
H 6.99857950 0.46902657 5.24486160
H 8.33905602 7.34453392 5.88426590
H 2.25730133 1.00458336 6.99608040
H 1.49835968 8.09398270 9.73189926
H 7.14989471 10.10403061 8.35901070
H 4.67782593 8.53395367 9.19447327
96
Energy/monomer =  -0.379664  +-  0.000903453  eV
O 6.88411140 6.06366062 2.36005020
O 4.03089046 0.20794106 2.60290074
O 2.18618393 7.12408018 9.46224689
O 4.47626877 3.25778580 8.95619965
O 7.68630600 7.73242950 9.85268021
O 8.26182175 4.90980434 8.31792831
O 6.11752319 2.17347527 5.18710136
O 8.20716667 9.46423340 2.32604980
O 0.41414642 3.21756887 0.51416779
O 1.34615707 3.60253334 5.62947464
O 3.68362045 3.59830475 4.15804482
O 1.60282326 0.85286713 1.31422424
O 5.98469543 0.93616104 0.39101410
O 4.23762512 0.44330406 5.94182205
O 8.14079666 2.19708252 9.35719299
O 9.53161240 5.11165237 3.01171684
O 3.79835224 0.63769722 8.59743977
O 5.76539040 8.12564087 7.83646393
O 4.27877998 6.15270233 4.70385265
O 7.85151482 2.21970820 2.82203293
O 1.88669586 4.09646511 8.38192749
O 0.09219532 8.83568573 9.45401001
O 0.62431717 7.74225140 2.95802426
O 9.56948471 5.74104309 5.86318588
O 3.31968117 7.24366570 2.13210011
O 6.22290802 9.00227928 4.23741722
O 9.74127197 8.49343872 6.70979309
O 8.40213013 1.20542145 6.53697491
O 2.31922150 8.35659409 5.50954342
O 5.54304886 3.54038048 1.71931684
O 5.81403351 4.70045090 6.99507523
O 0.20138931 1.67670441 4.04464912
H 6.94915962 6.68395138 1.62548637
H 3.33550167 0.64860916 2.10098648
H 2.07897377 6.22317219 9.18000412
H 4.99924088 3.71563339 8.28150940
H 7.08756828 8.01965332 9.15918159
H 8.28453445 4.00260925 8.49303055
H 5.38002396 1.62764931 5.52941513
H 7.49679756 9.20890045 2.94584656
H 0.88152313 3.44797564 -0.27860069
H 0.84041595 4.41062546 5.49509430
H 2.95640945 3.60076714 4.84298897
H 0.94624138 0.23408508 1.05651760
H 5.18627167 0.76763153 -0.11399841
H 4.15228271 0.62425232 6.85295105
H 7.49701691 1.82879257 9.90786743
H 8.66217804 5.26983643 2.68152046
H 4.09667110 1.53375053 8.61949825
H 4.91616821 8.49520493 7.99571800
H 5.12076092 6.27352142 4.21996403
H 7.99063873 1.28152013 2.60688782
H 1.48057938 3.75519729 7.54288483
H -0.78153270 8.35128593 9.52059174
H 0.30313873 6.87233734 3.11435580
H 9.62220573 6.67103958 6.09708691
H 2.48594093 7.60215378 2.45663881
H 5.51777649 9.63674355 4.12594318
H 10.68324661 8.53442192 6.47289658
H 8.57841301 0.26366234 6.58412361
H 2.85663605 7.53376007 5.34926987
H 5.04240417 3.68081093 2.53425264
H 5.99602509 4.10327911 6.32183266
H 0.79494858 1.25932598 3.42447877
H 6.46135521 5.25383043 2.03825378
H 3.87801456 -0.71747971 2.43801475
H 2.67316246 7.14172077 10.26527596
H 4.76585770 3.47355270 9.84911346
H 7.95065689 6.88124847 9.51673889
H 8.97279739 5.05022049 7.71180725
H 6.85022736 1.79476357 5.72939301
H 7.95816994 8.85674286 1.65348816
H -0.39009094 2.77698135 0.21118927
H 1.06634140 3.01150036 4.96136475
H 4.31484222 2.96250439 4.59559059
H 1.11798096 1.71484375 1.22118187
H 6.04208374 0.28200912 1.08294678
H 3.46119308 -0.09452248 5.66497803
H 8.18922424 1.53260040 8.69155884
H 9.86412239 4.59009933 2.32806969
H 2.99138069 0.67679024 9.11283684
H 5.61287117 7.17258644 7.66069794
H 4.26878929 5.21702576 4.83127785
H 7.17900276 2.35710120 3.48746490
H 2.78924561 3.75313902 8.57678223
H 0.82133305 8.22258377 9.47240639
H -0.08057213 8.40930367 2.99414110
H 9.38021278 5.61464691 4.94381046
H 3.72840309 6.78859520 2.89990520
H 5.98593521 8.56577110 5.08644772
H 9.87642765 8.27078438 7.66130829
H 8.83699989 1.45914459 5.71760750
H 1.68944931 8.34885979 4.78217125
H 5.66945267 2.59370613 1.71414721
H 6.65780640 4.80065918 7.45493507
H -0.40656281 2.10714722 3.45803070
96
Energy/monomer =  -0.375332  +-  0.000838161  eV
O 4.92765236 3.28234291 0.76208496
O 1.79586124 4.02195549 2.99428320
O 8.83702278 6.44677067 6.83085489
O 0.94460869 7.30931282 4.15620422
O 6.83292532 0.79647446 6.22563553
O 5.23250580 4.09571934 3.32761383
O 6.40097427 9.36959839 3.05813408
O 1.00781250 8.59893417 0.98439789
O 7.30157852 8.24948883 0.70247269
O 0.31539536 5.86456203 1.04089737
O 4.87664413 1.69341660 4.27234650
O 4.16804504 7.47614288 9.19213390
O 2.80023193 2.06665421 8.31774139
O 7.00198364 7.82513237 5.28256607
O 9.81926346 8.92496872 8.25531006
O 0.24903107 1.60342789 2.04189682
O 7.16989517 1.84241867 1.57841873
O 4.23297882 9.48988342 7.20701981
O 9.17608261 2.46924210 5.18294430
O 3.74809456 6.88880825 4.28280640
O 0.64203644 0.22130585 5.26879120
O 5.53792191 5.44727898 6.20238304
O 9.58693123 1.90191460 9.17941189
O 2.10906267 5.72372437 8.63463879
O 8.80188560 4.60984421 8.83206844
O 4.07717896 8.28827667 1.99074173
O 6.05260992 5.00468731 8.69050980
O 8.26726913 4.26273537 3.38213491
O 3.40341568 3.32959366 5.92794609
O 3.12634659 9.55436897 4.86930466
O 8.31311798 6.89250565 2.99516392
O 1.02969742 4.87849998 5.76299334
H 4.80599403 3.58904886 1.67374802
H 1.18927002 3.26534653 2.88840795
H 8.52539635 5.81745434 7.48493385
H 0.84800911 8.21876335 4.41136169
H 7.63425064 1.32537079 6.11881065
H 5.21189117 3.24686432 3.75737762
H 6.92009354 8.96010399 3.77664185
H 0.56312180 7.75590515 1.22878265
H 7.83971024 8.36405468 -0.05652618
H -0.22811127 5.40906906 0.36302948
H 4.46311951 2.15953636 5.05432320
H 4.26928329 7.73334885 10.11801243
H 1.89479065 2.12028122 8.30453491
H 7.75975418 7.42708969 5.75297165
H 10.27400208 8.81398010 9.07213593
H 0.59987068 0.78524780 1.75471497
H 6.87423134 1.18276978 2.18468904
H 3.83021164 9.24523735 6.39044952
H 9.93080330 3.09187126 5.30602455
H 4.18912888 6.08914948 4.24137878
H 1.56107712 0.11339378 4.95233154
H 4.79936981 4.80933189 6.19632721
H 9.78574562 1.75111771 10.08665276
H 1.40543079 5.93915558 9.24445152
H 7.86450577 4.67886162 8.99134159
H 4.88719177 8.79919243 2.28294754
H 5.54791451 4.33221436 9.13997269
H 8.54079819 3.56550407 3.99196720
H 2.66635132 3.86681175 5.65765762
H 3.74148178 10.22284126 4.64466715
H 7.79591370 7.16900253 3.79567146
H 1.56745529 5.14487457 6.60371017
H 4.10187340 2.82064342 0.52021217
H 2.62661362 3.76191902 2.67996049
H 9.39055824 5.94335651 6.20898342
H 0.13611412 7.10323906 3.73345947
H 7.07483673 -0.11574173 6.14121056
H 6.02832794 4.44217396 3.62640381
H 6.91092300 8.97627831 2.29474640
H 1.86803055 8.48431015 1.38204956
H 7.64507294 7.44990444 1.02043438
H 0.61370850 5.21255589 1.67877197
H 5.66926575 1.26719475 4.57723618
H 4.24907684 8.26305389 8.71219158
H 3.13275146 1.23501205 7.95462799
H 6.28895187 7.14587784 5.39025497
H 9.39441299 8.12298203 8.03847504
H -0.70644188 1.56118011 2.08215523
H 6.37409019 2.28494644 1.24693203
H 5.01514435 9.98697090 6.95901871
H 9.66296577 1.57080078 5.12014294
H 2.81570816 6.70691442 4.35086823
H 0.51456070 -0.28153610 6.08077240
H 5.84458780 5.35246849 7.17304611
H 9.20136833 1.06453514 8.89114857
H 2.79996157 6.36183167 8.83048725
H 8.97171783 3.71414232 8.61875343
H 3.97349930 7.60836411 2.65934372
H 5.51879168 5.85838127 8.79281616
H 7.87322569 3.74194908 2.69072580
H 3.19541550 3.05175209 6.85780144
H 3.34461975 8.77497673 4.38172579
H 8.31811523 5.96583939 3.04566002
H 1.12964249 5.47460556 5.00389576
96
Energy/monomer =  -0.372232  +-  0.00102325  eV
O 7.25557518 4.30689573 2.40226173
O 5.60000658 8.21302509 6.91282654
O 3.42332554 0.50909746 6.59388590
O 7.92086029 6.35226631 0.60845947
O 4.17201471 9.10919952 8.97369766
O 8.49724579 0.14338493 3.71723938
O 8.33956909 8.25483513 7.35253906
O 8.99732018 3.97060776 4.56014252
O 3.17139053 5.28595638 2.28870010
O 2.57290268 4.67241859 5.08354187
O 4.68228149 0.37484550 2.19693375
O 7.91275406 2.10842896 0.93975067
O 5.02043915 2.89328003 2.93183136
O 8.06774139 7.19043732 4.07726288
O 8.29034424 0.86941528 8.27226257
O 2.08501816 2.69056702 0.08910561
O 0.93530273 5.27807617 0.65555668
O 2.44769669 6.94130707 9.17721558
O 1.22915077 8.38412094 7.23031044
O 7.56733131 1.86741161 5.61988449
O 1.01792908 7.11126995 4.87290955
O 8.61165142 5.17470360 7.15233612
O 4.91145897 2.68496323 5.72143173
O 3.53574467 8.75338554 4.06962776
O 4.16112137 5.78757143 7.11450291
O 6.26709747 4.79797363 8.47611618
O 2.21272945 1.26717091 2.45978928
O 1.11918831 2.19484138 4.77219820
O 1.03092575 1.38583946 7.59367371
O 6.83765793 8.79239845 1.61279130
O 5.58375549 7.01243973 3.21407127
O 4.57757187 3.42510414 0.31416416
H 7.13812828 5.16442394 1.97485733
H 6.55229139 8.09377670 7.13199806
H 2.64355898 1.00299168 6.95927191
H 7.55566788 7.19074059 0.71500397
H 3.69270277 8.27482986 9.20455551
H 8.30899429 0.69594288 4.43888092
H 9.19480133 8.23485565 6.98556519
H 8.47033882 3.29215622 4.97569275
H 3.88027954 5.92915344 2.27847290
H 1.87080765 3.98475456 5.05175781
H 4.31346130 -0.13228035 2.92944908
H 8.49636078 1.61281967 1.57481003
H 5.00316620 2.95186615 3.90554810
H 8.15734100 7.14249611 5.02679443
H 7.95860291 1.36266708 9.10774994
H 1.48973465 3.39418411 0.08221149
H 1.56996155 5.29029083 1.41279602
H 1.96965218 6.27232742 9.67108154
H 1.42617989 7.93157959 6.43581009
H 6.57935524 1.90515566 5.67297363
H 0.26868439 7.32689524 4.32028961
H 8.85997963 6.08531761 7.31802368
H 4.47734833 1.89966774 6.04311371
H 3.48693514 9.26762009 4.89294720
H 4.62953949 6.58884001 6.90700245
H 5.51822662 5.15976334 7.95503139
H 3.06121540 0.81968975 2.41682053
H 0.33248520 2.67302513 4.52008486
H 1.46720886 1.80418968 8.35563660
H 6.18445587 9.52613449 1.62780070
H 5.06664276 7.68512726 3.69398403
H 3.61832809 3.18052006 0.34910488
H 7.91108894 4.36858511 3.07891464
H 5.17179394 8.55778217 7.70850945
H 3.70387983 -0.04091815 7.29004908
H 7.42212296 5.91051292 -0.12320709
H 4.49780798 9.52050781 9.79116249
H 8.42099380 -0.70742035 4.13895416
H 8.30971527 9.07468987 7.81605530
H 9.06063652 4.56949997 5.29982758
H 3.46169662 4.48021507 2.71528530
H 2.76216125 4.91516304 4.19645309
H 4.94455338 1.21436310 2.55420303
H 7.71353912 2.94359207 1.32779884
H 5.76219940 3.51290894 2.79517365
H 7.15871811 7.05019760 3.91254044
H 9.21293640 1.11117172 8.22428131
H 2.03092003 2.28282166 0.98805714
H 0.13086319 5.61591721 0.93862724
H 3.21382141 6.45426178 8.76506042
H 1.58436012 7.79156685 7.99161148
H 7.92471313 1.74779415 6.49525833
H 1.15412140 6.13193893 4.88632965
H 7.71475410 5.06987190 7.58103371
H 4.75560760 3.26281548 6.47403049
H 2.61917400 8.47849464 3.90669346
H 3.67454910 5.66843414 6.24505138
H 5.81613922 4.14941406 9.13090801
H 2.06721973 1.53839493 3.34482193
H 1.00494194 2.03097725 5.71348906
H 1.36213303 0.47102547 7.62575531
H 7.52922821 9.23134232 2.13300610
H 5.94264221 7.61465836 2.48962402
H 4.98402405 3.04363728 1.14871120
96
Energy/monomer =  -0.369328  +-  0.000936563  eV
O 2.63422394 4.65236855 8.53031158
O 7.26954937 1.72664833 9.62103081
O 0.90206623 6.89723396 8.63313293
O 8.71862030 4.46674156 8.70676422
O 0.88064671 2.86882401 7.54836655
O 7.46127701 4.61583805 4.86466217
O 5.61722565 1.44737816 1.93477249
O 2.06015778 6.43844986 1.57016754
O 6.94963074 2.12265205 6.48524857
O 2.59777069 4.54529953 3.55378342
O 9.27024841 0.01411629 0.56255531
O 3.35689926 9.64078140 4.76930666
O 9.27442169 3.20963287 2.62307739
O 5.51942062 8.92530060 0.58564377
O 5.55524826 4.37213135 2.82073975
O 9.30657196 5.69517517 1.28564739
O 5.98524857 0.24042320 4.48177385
O 1.50426102 0.89444351 2.99279404
O 1.86484337 9.53699493 8.86293983
O 2.85700798 9.08204365 1.38969421
O 5.94311905 7.37275457 5.66519928
O 3.75653005 5.63958168 6.09815216
O 6.99986076 8.62125015 8.06204796
O 9.30303288 0.43530273 6.70045280
O 4.61619759 2.68760872 8.32286739
O 6.15262604 4.99061203 0.06565285
O 8.85914421 0.17598820 3.93281555
O 1.41111863 7.77402306 5.59490967
O 4.15768051 9.83387184 7.44066429
O 8.52672195 6.58966446 6.98149729
O 7.98464966 8.02885437 1.85593796
O 0.55907059 4.34603786 5.22397137
H 2.06968689 4.08313465 8.03619194
H 6.57542372 1.58258438 10.25893593
H 1.25983429 7.78698492 8.80909348
H 8.75925636 5.13541222 8.01673889
H 0.51277637 2.03918457 7.39734459
H 7.14332199 4.74109268 3.98134613
H 5.27812576 0.72623444 1.44262314
H 2.63108444 6.00028610 0.91560364
H 7.75857162 1.60521317 6.43353510
H 1.79331589 4.39503956 4.13254547
H 8.59900284 0.47558212 0.10053253
H 2.71200180 8.89374542 4.71474552
H 10.14587402 3.25562668 2.95497131
H 6.06057358 8.37199020 1.17736435
H 4.71747971 4.59982300 3.27780151
H 9.20721817 5.47506714 0.33592319
H 5.10663795 -0.12613106 4.61313915
H 2.14440727 0.89749908 3.68802643
H 2.17297745 9.54296494 9.79279327
H 2.42037392 9.71181774 2.01076508
H 6.36211014 7.83852577 6.36760712
H 3.42394972 5.24612236 5.31846809
H 7.29451180 9.54301262 7.95740891
H 9.33153343 0.28126907 5.77287579
H 4.27626228 3.40010452 8.91642094
H 6.70404816 5.73238182 0.31685925
H 8.46501923 1.01325607 3.67510986
H 1.91795909 6.97961235 5.69111538
H 4.79289246 9.35191727 7.96305466
H 9.41849136 6.63002777 7.35897207
H 8.61393738 8.70064926 1.51000404
H 0.71873474 3.97105789 6.06339693
H 3.11109924 5.04948187 7.77944946
H 6.78353262 2.10915089 8.85863876
H 1.69363976 6.32276344 8.62074757
H 7.75523949 4.41348839 8.85213470
H 0.30078125 3.15497589 8.23889542
H 7.62126541 5.53197765 5.21746063
H 5.88501740 1.02035904 2.75729752
H 1.14652634 6.24332428 1.29788208
H 6.92646027 2.82015419 5.81370020
H 2.29075623 5.13712692 2.79796219
H 10.10110855 0.10385323 0.05252647
H 3.49864960 9.53400421 5.71946907
H 9.18802643 2.61289597 1.91232300
H 4.62937164 8.82016563 1.00399017
H 5.57486725 3.47269821 2.77053070
H 9.44365501 4.87477493 1.82957458
H 6.03140068 0.90962791 5.12823343
H 0.72914314 0.52169037 3.36698914
H 2.68332100 9.80097389 8.39853477
H 2.42978287 8.26265526 1.49806213
H 5.91978073 7.95581484 4.93954468
H 4.66904449 5.89941597 5.83311272
H 6.43728447 8.62457848 8.85036659
H 9.76158047 -0.31332779 7.06680584
H 5.06873894 3.03916621 7.53733921
H 5.92159271 4.60375977 0.88022900
H 8.30425835 -0.56332302 3.56153107
H 0.46931437 7.55803871 5.47040033
H 4.26576614 10.78593063 7.62442970
H 7.96963882 7.24288559 7.36522675
H 8.42469025 7.19519043 1.62290668
H -0.39538956 4.29208279 5.17781401
96
Energy/monomer =  -0.375341  +-  0.000818412  eV
O 8.77025223 6.24110794 2.17983246
O 2.66556549 7.19944000 7.14883900
O 8.85126305 0.51029778 0.37675762
O 6.74955368 4.14903069 0.00353241
O 5.86038733 4.83643723 4.89562607
O 0.22650528 5.11738491 4.56936646
O 5.09685898 0.53351402 7.51180267
O 6.69182968 8.52306366 9.32820129
O 0.29625702 2.36343002 3.61535645
O 2.25186920 1.34622383 9.75985909
O 3.63374329 4.54466629 3.29462051
O 4.54430771 8.39653778 3.08691645
O 9.78978729 1.51767731 7.60770416
O 0.48192978 8.30748177 1.22049713
O 2.63769150 6.61317825 0.41356659
O 5.13075066 5.78750610 1.10142422
O 8.20603180 0.18726540 5.72883940
O 0.76901054 9.20857048 4.31178284
O 7.04241562 7.34488106 4.06940746
O 2.23023415 9.85495377 6.74816132
O 5.81105042 3.18460083 7.47098541
O 3.82134604 9.25199699 0.66773224
O 8.18670654 7.35064888 6.56850195
O 5.71977186 1.18475914 4.06277943
O 7.72276497 2.19704008 2.29873753
O 8.81037140 5.67792130 9.09024525
O 0.96662235 3.77717829 0.90855026
O 2.59559608 6.92782784 4.30058289
O 0.57519150 4.22459221 7.27568436
O 5.28844452 6.97905731 7.09951496
O 3.01142120 2.78131866 6.95767784
O 2.92334366 1.85300827 4.33394289
H 7.86337662 6.50681782 2.40027618
H 3.59471107 7.23467731 7.42656040
H 8.51539993 1.04633427 1.08119488
H 6.34514236 3.68807793 -0.72068024
H 5.15112495 4.57820511 4.31159973
H 0.00996017 4.91430759 5.49961090
H 5.71989059 0.07617950 8.05417252
H 7.49438477 9.10895920 9.25496674
H 1.20151520 2.15055275 3.85884666
H 2.70504379 1.76298332 9.03409195
H 3.15265656 5.32555580 3.56521034
H 4.07509613 8.71653366 2.27233934
H 9.45610809 1.17971420 8.46101379
H 1.26572037 7.71591949 1.03105164
H 1.99217224 5.96389008 0.64019012
H 5.44106865 6.64406204 0.92805195
H 8.92634010 0.01076317 5.09196234
H 1.21090508 8.34832764 4.26406097
H 6.26822662 7.85755730 4.22221470
H 2.38223267 8.88218880 6.93497849
H 5.91692734 3.52248955 6.58071899
H 3.20770049 8.66599083 0.26327133
H 8.24097443 8.30377388 6.36290216
H 6.36630154 0.96578407 4.72584915
H 8.55503845 2.37133837 2.73693466
H 9.28886032 5.37691307 9.83990765
H 0.64224052 3.30186510 1.66980743
H 3.44269204 7.33671761 4.00403881
H 1.42305374 3.92790794 7.00074768
H 5.23227310 6.54636765 6.25953817
H 2.81526184 1.97968674 6.42833519
H 3.86572647 1.52230930 4.50939989
H 9.17552567 5.95709229 2.97172546
H 2.23585105 6.81928825 7.93160343
H 9.46290112 -0.14780140 0.64755154
H 7.41565132 4.75259209 -0.50600433
H 6.30986118 5.54841614 4.45349312
H 1.15094376 5.17200565 4.52523804
H 4.33365250 -0.00162888 7.50014877
H 6.27127838 8.85046768 10.12630463
H 0.17308807 3.21887016 3.99147797
H 1.61621094 0.84983158 9.29064178
H 4.15491486 4.88418388 2.53348732
H 4.96296310 9.15180588 3.47208643
H 10.57439423 0.98497772 7.27299500
H -0.21524048 7.72857666 1.62797546
H 3.48690033 6.23062515 0.68160248
H 5.84202576 5.25639725 0.62488651
H 8.54289627 0.87994003 6.32166100
H 0.85278320 9.51494408 3.40518188
H 7.37369251 6.94080544 4.87250805
H 1.87695503 9.88216782 5.85498810
H 5.81871796 2.24491215 7.41965485
H 3.51170969 10.15891075 0.55283165
H 8.71307182 7.23850632 7.35230064
H 6.25326633 1.44682503 3.33420372
H 7.50033379 2.94405365 1.71777534
H 9.26369476 5.23888588 8.33915234
H 1.40734100 3.08856249 0.46556854
H 2.54875708 7.03365517 5.23707008
H 0.07938385 3.42894936 7.33291817
H 6.19923401 7.31702423 7.30466080
H 3.96959686 2.91787338 7.12689209
H 3.09734726 2.51080990 3.66598964
96
Energy/monomer =  -0.361164  +-  0.00102788  eV
O 8.25624466 5.53488779 2.85254860
O 8.06618214 7.45447826 5.14176416
O 5.59166050 8.33321667 6.79806852
O 4.38403320 9.55795097 2.62770081
O 0.13887003 6.86870193 0.20149994
O 3.21918869 6.92273903 0.79174042
O 2.42393112 9.44151497 7.05220032
O 2.51238632 1.03168488 4.35883331
O 4.83674240 7.24324226 4.20165539
O 1.31401062 7.58486366 2.84201622
O 9.78595734 6.40512276 6.94605446
O 0.57746124 4.43472290 4.21336603
O 7.38598633 5.80019569 0.13140869
O 6.15700912 1.00017929 5.56359100
O 2.45841217 6.56695557 7.79045868
O 5.55538559 8.00323486 9.50939465
O 0.62469482 0.43098640 2.52643347
O 9.76883125 4.02570820 8.89328384
O 0.73268127 9.76395607 9.36058998
O 8.16540909 9.86084366 3.95324326
O 6.56855011 4.53501034 4.94505310
O 6.50876856 1.60210037 9.36862183
O 3.78537560 4.18523598 7.49890900
O 6.54816008 4.00294495 8.16009235
O 7.13060188 9.09473705 1.50180340
O 4.38313675 1.20296097 7.74565601
O 4.01911640 3.03950500 4.88274765
O 3.08653355 4.60801125 2.68922138
O 9.49492455 2.07592773 5.52578354
O 4.42547989 2.46662521 1.30597115
O 1.61191559 2.73953629 1.28218269
O 8.81491089 1.65148354 8.00598907
H 7.54097748 5.09635067 3.33305359
H 8.07664394 6.95412064 4.35306454
H 5.02822113 7.88990879 6.15638971
H 3.76032639 9.91790581 3.21334076
H -0.74192327 6.55459976 0.20570183
H 4.04590988 7.24353027 0.29558563
H 1.76768875 9.30210495 7.73195648
H 1.76002502 0.94159317 3.82067871
H 4.61422729 8.09052658 3.83359241
H 2.03203964 7.46657753 2.24401474
H 9.86837387 5.54441261 6.49341583
H 1.30233765 4.70119095 3.68258572
H 7.16033936 5.13865471 -0.58822632
H 5.97219849 1.84916878 5.10964584
H 1.50413895 6.55206299 7.68367767
H 6.30717659 8.41394424 9.90045357
H 1.05562210 -0.42234993 2.53339672
H 9.65235519 4.93870068 8.74803162
H 0.05372810 10.28278923 8.93842983
H 7.98428154 9.53595352 3.02665329
H 5.74909973 4.99906635 5.14765167
H 7.27362108 1.34998703 8.77497673
H 3.45284271 4.05964851 6.59872055
H 5.63466263 3.96662521 7.86039543
H 6.17781067 8.96751404 1.73159122
H 4.97392273 1.04930305 6.95463467
H 3.46773243 2.26717186 4.63316727
H 3.26606822 5.19009972 1.89684868
H 9.88258934 2.86636162 5.20323563
H 4.37861633 3.31639862 1.61145020
H 2.42866516 2.52536774 0.87627697
H 9.05458069 1.82079983 7.07859182
H 7.94957733 5.42716646 1.91338348
H 7.23049021 7.29058361 5.52781630
H 5.84796906 9.09246635 6.25763130
H 4.42429161 10.23845863 1.95469666
H 0.06741242 7.62322998 -0.36763382
H 2.59291458 6.84301758 0.08324432
H 3.12421799 9.96377373 7.46388626
H 2.34753036 0.42165756 5.09040833
H 4.31948471 6.53978729 3.68062782
H 0.45475006 7.38764572 2.46472740
H 9.24720001 6.85480881 6.25931931
H -0.15415955 4.68270111 3.63010216
H 6.74198914 6.51994514 -0.04057312
H 6.83589935 0.52714539 5.07491302
H 2.61796188 7.44850922 7.46772003
H 5.55771828 8.17269135 8.57018471
H -0.17539978 0.25810242 3.02499199
H 10.64991760 3.94452286 9.16950989
H 0.77700233 10.26609802 10.16408348
H 8.03430557 9.02361298 4.41113663
H 7.15969086 4.52234554 5.69673920
H 5.74746132 1.39332962 8.77646828
H 3.39048004 5.02502441 7.76167870
H 6.58543730 3.11319733 8.51465225
H 7.11794281 9.93034649 0.99712658
H 4.01896667 2.09460258 7.68094635
H 3.80545044 3.60723305 4.17965698
H 2.49506688 3.87407494 2.46884584
H 8.98601341 1.72876930 4.77878761
H 5.25209808 2.50819397 0.68544960
H 1.26200104 1.90224075 1.71388817
H 9.06568909 2.55569839 8.40329552
