98
[Zn4(H2O)2(PW9O34)2]^10-, pbe0/svp
O             4.26636          -4.35211           2.78465
O             3.00904          -0.22862           5.29037
O             5.83811          -2.40853           1.32858
O            -1.50411          -4.42296           2.34341
O             3.86071          -1.55022           2.93363
O             4.21737          -3.90771          -0.00990
O             8.11462          -1.45233          -0.00330
O             2.18171          -3.08834           1.46904
O             0.15266          -4.71677          -0.01127
O             4.76457           0.97843           3.37950
O            -2.33606          -1.91868           3.46887
O             6.18724           0.21554           1.27557
O            -3.01359           0.20066           5.29199
O             1.39323          -0.49664           3.06392
O             5.83813          -2.40115          -1.34064
O            -4.09277          -3.18173           2.04527
O             4.26544          -4.33765          -2.80616
O             6.82868           2.68844           2.51545
O            -0.60843          -1.97104           1.39209
O             3.85060          -1.29687          -0.00267
O            -6.83021          -2.70181           2.49910
O            -4.76659          -0.99606           3.37289
O             2.33394           1.90062           3.47845
O             2.18157          -3.07881          -1.48422
O            -2.43012          -3.25423          -0.00816
O            -1.39428           0.48067           3.06961
O             3.20821           0.79759           1.27242
O            -1.50261          -4.41076          -2.36502
O             6.18746           0.22259          -1.27218
O             1.39642          -0.51760          -0.00235
O             4.09149           3.17057           2.06227
O            -3.20877          -0.80378           1.26845
O             3.86153          -1.53493          -2.94146
O            -5.53245          -2.33944          -0.00694
O            -0.60758          -1.96400          -1.40119
O             5.53264           2.33952           0.00686
O            -3.86166           1.53487           2.94144
O            -4.09154          -3.17084          -2.06229
O             0.60782           1.96385           1.40137
O             3.20891           0.80393          -1.26832
O            -6.18799          -0.22261           1.27214
O             1.50229           4.41101           2.36490
O            -1.39593           0.51711           0.00229
O             6.83028           2.70184          -2.49914
O            -3.20797          -0.79766          -1.27242
O             1.39440          -0.48084          -3.06961
O             4.76653           0.99620          -3.37271
O            -6.82881          -2.68841          -2.51552
O             2.42991           3.25432           0.00833
O            -2.18172           3.07874           1.48422
O            -2.33375          -1.90062          -3.47844
O            -3.84974           1.29714           0.00267
O            -4.26540           4.33770           2.80613
O            -5.83835           2.40103           1.34051
O             0.60835           1.97087          -1.39247
O             4.09275           3.18210          -2.04528
O            -6.18728          -0.21558          -1.27560
O             3.01367          -0.20069          -5.29206
O            -4.76429          -0.97860          -3.37933
O            -1.39287           0.49636          -3.06400
O            -8.11489           1.45257           0.00298
O             2.33617           1.91863          -3.46905
O            -0.15345           4.71554           0.01028
O            -4.21754           3.90768           0.00990
O            -2.18165           3.08871          -1.46921
O            -5.83805           2.40843          -1.32871
O            -3.86049           1.55026          -2.93357
O             1.50373           4.42245          -2.34347
O            -3.00911           0.22887          -5.29020
O            -4.26645           4.35218          -2.78466
P             2.88814          -0.06090          -0.00006
P            -2.88786           0.06082           0.00016
Zn            0.84361          -2.63526          -0.00579
Zn           -0.00212          -0.00371           1.69423
Zn            0.00245           0.00327          -1.69422
Zn           -0.84336           2.63464           0.00559
W             3.94956          -3.04783           1.70300
W             3.01129           0.02934           3.58585
W             6.41013          -1.22668          -0.00273
W            -2.13109          -2.88170           1.85249
W             3.94951          -3.03874          -1.71775
W             5.45542           1.87796           1.87406
W            -3.01350          -0.04805           3.58613
W            -5.45645          -1.88814           1.86272
W            -2.13011          -2.87203          -1.86708
W             2.12999           2.87226           1.86723
W             5.45644           1.88836          -1.86274
W            -5.45550          -1.87797          -1.87407
W             3.01348           0.04808          -3.58619
W            -3.94950           3.03873           1.71778
W            -6.41040           1.22684           0.00261
W             2.13117           2.88148          -1.85237
W            -3.01114          -0.02924          -3.58569
W            -3.94955           3.04800          -1.70294
H            -0.42549          -4.85072           0.76509
H            -0.42488          -4.84576          -0.78895
H             0.42429           4.84870          -0.76632
H             0.42408           4.84569           0.78761
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site A protonated
O               4.24473            -4.35651             2.79629
O               3.03135            -0.25418             5.29848
O               5.82346            -2.40257             1.31329
O              -1.46752            -4.46681             2.27993
O               3.88201            -1.55655             2.94653
O               4.21400            -3.93220             0.00545
O               8.07362            -1.43137            -0.03353
O               2.18083            -3.06791             1.47031
O               0.22380            -4.71101            -0.05046
O               4.74485             1.00319             3.35045
O              -2.26608            -1.95082             3.60555
O               6.13015             0.24222             1.20571
O              -2.97157             0.31300             5.30695
O               1.41287            -0.49324             3.06804
O               5.81070            -2.41307            -1.36210
O              -3.99591            -3.16093             2.14066
O               4.24803            -4.43430            -2.76533
O               6.77923             2.70959             2.42789
O              -0.62656            -1.95957             1.43640
O               3.83708            -1.28736            -0.02143
O              -6.75939            -2.67751             2.54777
O              -4.67379            -0.98854             3.43505
O               2.31015             1.89931             3.52593
O               2.18357            -3.08727            -1.49451
O              -2.38250            -3.33803            -0.04329
O              -1.39146             0.45254             3.05030
O               3.18915             0.81213             1.25739
O              -1.44343            -4.39165            -2.46644
O               6.12627             0.21690            -1.33425
O               1.38210            -0.51888            -0.00227
O               4.03662             3.18741             2.04066
O              -3.17442            -0.81395             1.29097
O               3.86054            -1.62184            -2.99415
O              -5.43144            -2.35506             0.06341
O              -0.60829            -1.96877            -1.38521
O               5.43114             2.35637            -0.06264
O              -3.86104             1.62321             2.99501
O              -4.03701            -3.18612            -2.03990
O               0.60783             1.97019             1.38601
O               3.17403             0.81504            -1.29048
O              -6.12672            -0.21563             1.33505
O               1.44316             4.39304             2.46726
O              -1.38250             0.52033             0.00290
O               6.75910             2.67878            -2.54703
O              -3.18953            -0.81049            -1.25687
O               1.39095            -0.45099            -3.04956
O               4.67348             0.98985            -3.43427
O              -6.77958            -2.70834            -2.42714
O               2.38212             3.33949             0.04406
O              -2.18415             3.08868             1.49551
O              -2.31058            -1.89798            -3.52514
O              -3.83743             1.28875             0.02235
O              -4.24879             4.43561             2.76616
O              -5.81124             2.41427             1.36288
O               0.62615             1.96099            -1.43571
O               3.99560             3.16223            -2.13985
O              -6.13062            -0.24097            -1.20493
O               2.97118            -0.31169            -5.30608
O              -4.74526            -1.00185            -3.34967
O              -1.41323             0.49455            -3.06719
O              -8.07413             1.43261             0.03422
O               2.26579             1.95227            -3.60475
O              -0.22429             4.71242             0.05124
O              -4.21453             3.93347            -0.00459
O              -2.18127             3.06924            -1.46935
O              -5.82392             2.40386            -1.31251
O              -3.88242             1.55787            -2.94572
O               1.46720             4.46816            -2.27922
O              -3.03167             0.25554            -5.29767
O              -4.24512             4.35779            -2.79546
P               2.87315            -0.05446            -0.01227
P              -2.87353             0.05584             0.01297
Zn              0.85696            -2.63472            -0.01663
Zn              0.01889            -0.00775             1.69920
Zn             -0.01926             0.00914            -1.69823
Zn             -0.85753             2.63607             0.01777
W               3.94408            -3.05516             1.71693
W               3.03292             0.00470             3.60054
W               6.37185            -1.23452            -0.02631
W              -2.11557            -2.96414             1.72988
W               3.95072            -3.11777            -1.70320
W               5.40223             1.88987             1.82510
W              -3.03105             0.07792             3.60645
W              -5.40555            -1.85525             1.89835
W              -2.09382            -2.87365            -1.96663
W               2.09345             2.87501             1.96742
W               5.40520             1.85659            -1.89761
W              -5.40259            -1.88858            -1.82438
W               3.03062            -0.07654            -3.60560
W              -3.95133             3.11909             1.70406
W              -6.37235             1.23579             0.02703
W               2.11516             2.96549            -1.72908
W              -3.03327            -0.00336            -3.59972
W              -3.94449             3.05641            -1.71610
H              -0.32361            -4.93398             0.72523
H              -0.33550            -4.88616            -0.82965
H               0.32297             4.93530            -0.72459
H               0.33516             4.88759             0.83030
H              -2.91919            -2.46557             4.10533
H               2.91911             2.46723            -4.10407
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site B protonated
O               4.19297            -4.34199             2.84918
O               2.98239            -0.19815             5.30525
O               5.78029            -2.46268             1.30932
O              -1.47099            -4.44582             2.31184
O               3.83630            -1.55339             2.96908
O               4.15333            -3.98974             0.02592
O               8.05693            -1.49126            -0.02258
O               2.15663            -3.07490             1.46574
O               0.21028            -4.69906            -0.05815
O               4.75116             0.97230             3.36039
O              -2.24903            -1.92943             3.52008
O               6.14740             0.17750             1.23854
O              -2.86876             0.14666             5.34188
O               1.37146            -0.47124             3.07676
O               5.77674            -2.45009            -1.36417
O              -4.04820            -3.13422             2.11715
O               4.20023            -4.44554            -2.74796
O               6.81495             2.65284             2.46082
O              -0.61366            -1.95730             1.40733
O               3.82701            -1.31120            -0.00060
O              -6.79403            -2.62383             2.52907
O              -4.71499            -0.92986             3.41206
O               2.33382             1.92231             3.49068
O               2.16923            -3.00775            -1.53531
O              -2.42120            -3.28833             0.00030
O              -1.43519             0.59063             3.01910
O               3.19742             0.79402             1.26433
O              -1.49775            -4.41601            -2.37938
O               6.10418             0.14276            -1.32427
O               1.37902            -0.51617             0.00260
O               4.08756             3.16634             2.03056
O              -3.18368            -0.80373             1.27727
O               3.98761            -1.50010            -2.94712
O              -5.49109            -2.29287             0.04015
O              -0.62889            -1.97053            -1.38381
O               5.49124             2.29271            -0.03987
O              -3.98747             1.50024             2.94710
O              -4.08751            -3.16654            -2.03039
O               0.62887             1.97065             1.38380
O               3.18414             0.80402            -1.27738
O              -6.10402            -0.14286             1.32446
O               1.49789             4.41594             2.37960
O              -1.37917             0.51662            -0.00298
O               6.79423             2.62373            -2.52875
O              -3.19726            -0.79397            -1.26438
O               1.43532            -0.59049            -3.01929
O               4.71515             0.92992            -3.41188
O              -6.81496            -2.65311            -2.46051
O               2.42127             3.28836            -0.00014
O              -2.16910             3.00807             1.53519
O              -2.33387            -1.92245            -3.49059
O              -3.82775             1.31109             0.00039
O              -4.20021             4.44566             2.74783
O              -5.77657             2.45000             1.36427
O               0.61376             1.95737            -1.40736
O               4.04838             3.13412            -2.11684
O              -6.14734            -0.17777            -1.23832
O               2.86910            -0.14641            -5.34193
O              -4.75125            -0.97252            -3.36024
O              -1.37158             0.47124            -3.07699
O              -8.05679             1.49109             0.02281
O               2.24922             1.92959            -3.52002
O              -0.21017             4.69933             0.05815
O              -4.15335             3.98973            -0.02600
O              -2.15662             3.07509            -1.46584
O              -5.78015             2.46236            -1.30917
O              -3.83630             1.55328            -2.96911
O               1.47130             4.44593            -2.31168
O              -2.98270             0.19784            -5.30530
O              -4.19319             4.34183            -2.84924
P               2.87402            -0.06632            -0.00836
P              -2.87413             0.06666             0.00816
Zn              0.83763            -2.62656            -0.01938
Zn             -0.00530             0.01424             1.68900
Zn              0.00531            -0.01416            -1.68935
Zn             -0.83758             2.62681             0.01939
W               3.90923            -3.03779             1.77025
W               2.98808             0.04834             3.60650
W               6.35957            -1.26254            -0.00837
W              -2.11212            -2.92299             1.81204
W               3.93303            -3.16941            -1.62964
W               5.42995             1.85393             1.84864
W              -2.90109            -0.17373             3.65548
W              -5.41566            -1.83648             1.88713
W              -2.13067            -2.88544            -1.88961
W               2.13069             2.88537             1.88973
W               5.41586             1.83632            -1.88688
W              -5.42994            -1.85415            -1.84844
W               2.90127             0.17392            -3.65551
W              -3.93291             3.16950             1.62959
W              -6.35944             1.26232             0.00858
W               2.11230             2.92304            -1.81189
W              -2.98821            -0.04852            -3.60654
W              -3.90920             3.03770            -1.77028
H              -0.33562            -4.90639             0.72321
H              -0.35978            -4.87165            -0.83200
H               0.33578             4.90668            -0.72318
H               0.35984             4.87193             0.83203
H              -4.91299             1.19748             2.90606
H               4.91315            -1.19740            -2.90620
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site C protonated
O               4.23157            -4.34136             2.79274
O               3.07051            -0.16881             5.25913
O               5.86891            -2.42563             1.35842
O              -1.41026            -4.38017             2.36967
O               3.88174            -1.52382             2.90982
O               4.23486            -3.88597            -0.00645
O               8.16327            -1.51689             0.07367
O               2.17911            -3.06650             1.45938
O               0.19708            -4.69916            -0.02592
O               4.81218             1.01498             3.30988
O              -2.35938            -1.94200             3.46835
O               6.20143             0.23524             1.18540
O              -3.01571             0.20963             5.28731
O               1.41975            -0.44879             3.06538
O               5.87973            -2.39114            -1.32528
O              -4.14174            -3.28612             2.02295
O               4.31501            -4.31566            -2.80351
O               6.84671             2.72261             2.41239
O              -0.54138            -1.94378             1.40388
O               3.87225            -1.28395            -0.01911
O              -6.94290            -2.60985             2.55316
O              -4.76002            -1.07151             3.40369
O               2.38649             1.94763             3.43138
O               2.22032            -3.04937            -1.51695
O              -2.44693            -3.23928             0.05925
O              -1.39948             0.46229             3.07035
O               3.22140             0.81581             1.23890
O              -1.54425            -4.43842            -2.30526
O               6.32518             0.17945            -1.35231
O               1.41178            -0.50784            -0.02430
O               4.12111             3.20249             1.96629
O              -3.22426            -0.81061             1.30079
O               3.91238            -1.49688            -2.94068
O              -5.53182            -2.33926             0.09946
O              -0.62075            -1.98942            -1.37932
O               5.52976             2.33988            -0.10056
O              -3.91515             1.49733             2.93980
O              -4.12378            -3.20194            -1.96740
O               0.61822             1.98982             1.37850
O               3.22141             0.81122            -1.30137
O              -6.32806            -0.17896             1.35123
O               1.54136             4.43894             2.30446
O              -1.41440             0.50807             0.02378
O               6.94048             2.61029            -2.55445
O              -3.22366            -0.81570            -1.23949
O               1.39670            -0.46179            -3.07118
O               4.75733             1.07208            -3.40466
O              -6.84939            -2.72201            -2.41345
O               2.44415             3.24016            -0.06013
O              -2.22297             3.04977             1.51622
O              -2.38905            -1.94692            -3.43225
O              -3.87516             1.28410             0.01821
O              -4.31760             4.31621             2.80269
O              -5.88237             2.39156             1.32436
O               0.53901             1.94406            -1.40457
O               4.13918             3.28649            -2.02374
O              -6.20426            -0.23471            -1.18647
O               3.01310            -0.20888            -5.28800
O              -4.81484            -1.01434            -3.31101
O              -1.42236             0.44959            -3.06602
O              -8.16588             1.51764            -0.07471
O               2.35666             1.94251            -3.46913
O              -0.19973             4.69961             0.02523
O              -4.23747             3.88654             0.00566
O              -2.18169             3.06696            -1.45993
O              -5.87138             2.42621            -1.35939
O              -3.88432             1.52445            -2.91077
O               1.40734             4.38059            -2.37048
O              -3.07283             0.16956            -5.26003
O              -4.23394             4.34201            -2.79354
P               2.90532            -0.05290            -0.02720
P              -2.90799             0.05327             0.02653
Zn              0.03410             0.04208             1.70107
Zn             -0.03678            -0.04163            -1.70160
Zn             -0.88272             2.64334             0.04958
Zn              0.88011            -2.64286            -0.05024
W               3.93848            -3.04224             1.70804
W               3.05014             0.06259             3.55713
W               6.46694            -1.28224             0.04902
W              -2.02876            -2.84288             1.88005
W               3.99145            -3.02633            -1.71540
W               5.46860             1.90747             1.80668
W              -3.02232            -0.03216             3.58655
W              -5.60563            -1.75869             1.90839
W              -2.15689            -2.89474            -1.82824
W               2.15420             2.89536             1.82740
W               5.60317             1.75936            -1.90949
W              -5.47124            -1.90681            -1.80788
W               3.01961             0.03281            -3.58723
W              -3.99410             3.02695             1.71453
W              -6.46959             1.28281            -0.05003
W               2.02615             2.84345            -1.88081
W              -3.05262            -0.06191            -3.55803
W              -3.94104             3.04280            -1.70889
H              -0.34023            -4.87670             0.76926
H              -0.39055            -4.87567            -0.78610
H               0.33731             4.87714            -0.77016
H               0.38833             4.87578             0.78513
H              -4.30165            -3.79787             1.21286
H               4.29924             3.79973            -1.21473
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site D protonated
O              -4.27928             3.85375             3.42257
O              -3.05976            -0.61886             5.20783
O              -5.86420             2.24631             1.61507
O               1.56452             3.94404             3.06752
O              -3.91466             1.06803             3.08456
O              -4.21547             3.87507             0.57373
O              -8.17729             1.39892             0.29485
O              -2.18531             2.84049             1.93876
O              -0.12150             4.64303             0.79551
O              -4.81083            -1.50928             3.12521
O               2.37340             1.27973             3.74784
O              -6.31770            -0.42022             1.27949
O               3.00506            -1.13218             5.18005
O              -1.43480             0.01826             3.07070
O              -5.88867             2.61261            -1.05777
O               4.14122             2.74762             2.54077
O              -4.13955             4.79069            -2.07321
O              -6.82975            -3.14443             2.00463
O               0.62752             1.70131             1.72321
O              -3.85005             1.31981             0.19396
O               6.85561             2.15338             2.91791
O               4.79070             0.34911             3.49357
O              -2.37364            -2.42379             3.08275
O              -2.07483             3.33313            -0.97776
O               2.45904             3.17996             0.54380
O               1.38369            -1.00960             2.94921
O              -3.23704            -0.97198             1.10010
O               1.50076             4.71345            -1.58141
O              -6.19062             0.09295            -1.28181
O              -1.40178             0.53029             0.08036
O              -4.11588            -3.49182             1.48917
O               3.21582             0.54358             1.39951
O              -3.85412             2.03633            -2.62067
O               5.56208             2.20605             0.37186
O               0.62382             2.14293            -1.03703
O              -5.56199            -2.20607            -0.37184
O               3.85414            -2.03616             2.62052
O               4.11584             3.49168            -1.48916
O              -0.62380            -2.14302             1.03689
O              -3.21607            -0.54393            -1.39912
O               6.19039            -0.09306             1.28192
O              -1.50078            -4.71349             1.58132
O               1.40177            -0.53026            -0.08040
O              -6.85563            -2.15327            -2.91796
O               3.23744             0.97217            -1.09957
O              -1.38373             1.00970            -2.94908
O              -4.79072            -0.34898            -3.49338
O               6.82971             3.14444            -2.00470
O              -2.45912            -3.18001            -0.54385
O               2.07482            -3.33337             0.97781
O               2.37366             2.42369            -3.08277
O               3.84991            -1.31994            -0.19376
O               4.13973            -4.79057             2.07316
O               5.88896            -2.61291             1.05798
O              -0.62758            -1.70132            -1.72330
O              -4.14128            -2.74756            -2.54082
O               6.31785             0.42027            -1.27939
O              -3.00494             1.13218            -5.18009
O               4.81086             1.50921            -3.12519
O               1.43481            -0.01840            -3.07074
O               8.17721            -1.39897            -0.29472
O              -2.37347            -1.27960            -3.74782
O               0.12149            -4.64294            -0.79564
O               4.21553            -3.87496            -0.57378
O               2.18539            -2.84022            -1.93871
O               5.86425            -2.24625            -1.61512
O               3.91477            -1.06799            -3.08454
O              -1.56466            -3.94400            -3.06757
O               3.05978             0.61879            -5.20788
O               4.27917            -3.85380            -3.42263
P              -2.89610             0.09013            -0.00199
P               2.89606            -0.09012             0.00217
Zn             -0.79239             2.60741             0.46399
Zn              0.00136            -0.27473             1.68159
Zn             -0.00134             0.27472            -1.68168
Zn              0.79249            -2.60745            -0.46405
W              -3.94476             2.74196             2.15687
W              -3.04618            -0.60369             3.49007
W              -6.48870             1.12309             0.29963
W               2.16475             2.50663             2.32119
W              -3.82558             3.34543            -1.19925
W              -5.46740            -2.22527             1.52591
W               3.00198            -0.58777             3.55024
W               5.46929             1.47941             2.17269
W               2.13365             3.12332            -1.34170
W              -2.13364            -3.12333             1.34167
W              -5.46934            -1.47933            -2.17267
W               5.46743             2.22520            -1.52594
W              -3.00193             0.58784            -3.55026
W               3.82560            -3.34537             1.19922
W               6.48863            -1.12309            -0.29955
W              -2.16486            -2.50662            -2.32116
W               3.04617             0.60360            -3.49012
W               3.94484            -2.74196            -2.15692
H               0.45604             4.68689             1.58094
H               0.43167             4.93657             0.04585
H              -0.45641            -4.68674            -1.58081
H              -0.43128            -4.93667            -0.04576
H               6.01708            -2.19619             1.92584
H              -6.01680             2.19587            -1.92565
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site E protonated
O               4.16229            -4.38685             2.81868
O               3.02183            -0.21980             5.28439
O               5.86097            -2.48674             1.42927
O              -1.42128            -4.40417             2.33960
O               3.84129            -1.55931             2.92747
O               4.21422            -3.89829             0.02401
O               8.14180            -1.52186             0.14571
O               2.13240            -3.09858             1.47665
O               0.18727            -4.70289            -0.05625
O               4.80862             0.95488             3.36185
O              -2.34869            -1.92131             3.44505
O               6.20531             0.20307             1.22475
O              -3.06222             0.20639             5.25436
O               1.37936            -0.47396             3.08499
O               5.88164            -2.39612            -1.27063
O              -4.07420            -3.28187             2.06666
O               4.31726            -4.30614            -2.78293
O               6.84228             2.67676             2.51562
O              -0.57731            -1.95348             1.38292
O               3.86559            -1.29774             0.02751
O              -6.79565            -2.83222             2.49348
O              -4.80065            -1.03600             3.33623
O               2.38935             1.91300             3.46788
O               2.21702            -3.04704            -1.49950
O              -2.42917            -3.23549             0.00530
O              -1.43966             0.49640             3.04103
O               3.21611             0.79911             1.28446
O              -1.53642            -4.40868            -2.35917
O               6.15719             0.11998            -1.39555
O               1.41291            -0.51326            -0.00140
O               4.13401             3.17082             2.01742
O              -3.22546            -0.82221             1.25210
O               3.96177            -1.48120            -2.87857
O              -5.57467            -2.28279             0.02760
O              -0.60974            -1.96909            -1.41663
O               5.57524             2.28317            -0.02742
O              -3.96130             1.48146             2.87874
O              -4.13343            -3.17050            -2.01719
O               0.61028             1.96934             1.41695
O               3.22573             0.82244            -1.25199
O              -6.15680            -0.11971             1.39572
O               1.53702             4.40899             2.35950
O              -1.41246             0.51344             0.00169
O               6.79611             2.83245            -2.49333
O              -3.21556            -0.79911            -1.28423
O               1.44010            -0.49603            -3.04070
O               4.80115             1.03628            -3.33605
O              -6.84165            -2.67640            -2.51546
O               2.42966             3.23580            -0.00501
O              -2.21651             3.04731             1.49979
O              -2.38874            -1.91273            -3.46761
O              -3.86508             1.29800            -0.02728
O              -4.31684             4.30638             2.78309
O              -5.88104             2.39636             1.27067
O               0.57785             1.95382            -1.38260
O               4.07468             3.28220            -2.06640
O              -6.20470            -0.20273            -1.22463
O               3.06256            -0.20611            -5.25409
O              -4.80800            -0.95457            -3.36173
O              -1.37867             0.47416            -3.08475
O              -8.14124             1.52220            -0.14565
O               2.34922             1.92160            -3.44477
O              -0.18673             4.70314             0.05661
O              -4.21363             3.89848            -0.02385
O              -2.13177             3.09868            -1.47642
O              -5.86042             2.48707            -1.42922
O              -3.84064             1.55963            -2.92739
O               1.42179             4.40447            -2.33936
O              -3.02109             0.22003            -5.28420
O              -4.16153             4.38717            -2.81847
P               2.90591            -0.05821             0.00826
P              -2.90548             0.05841            -0.00811
Zn              0.85304            -2.63939            -0.04519
Zn             -0.00424             0.01206             1.70458
Zn              0.00477            -0.01176            -1.70423
Zn             -0.85252             2.63964             0.04555
W               3.88586            -3.08391             1.73507
W               3.00779             0.02438             3.58464
W               6.44059            -1.32351             0.15398
W              -2.06989            -2.88035             1.85023
W               3.98631            -3.02211            -1.69034
W               5.46264             1.87725             1.89475
W              -3.04744            -0.05404             3.55606
W              -5.40859            -2.04428             1.87321
W              -2.14084            -2.86935            -1.86066
W               2.14140             2.86965             1.86092
W               5.40904             2.04456            -1.87303
W              -5.46202            -1.87690            -1.89459
W               3.04790             0.05429            -3.55580
W              -3.98581             3.02235             1.69053
W              -6.44003             1.32384            -0.15394
W               2.07042             2.88066            -1.84997
W              -3.00713            -0.02409            -3.58443
W              -3.88520             3.08415            -1.73491
H              -0.34984            -4.89137             0.73648
H              -0.39662            -4.87844            -0.81882
H               0.35024             4.89167            -0.73621
H               0.39734             4.87860             0.81907
H              -5.91350             0.42681             2.16362
H               5.91367            -0.42651            -2.16340
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site F protonated
O               4.28992            -4.33978             2.77854
O               2.92393            -0.28495             5.29943
O               5.86636            -2.35948             1.33909
O              -1.53028            -4.39433             2.33817
O               3.85675            -1.53982             2.92814
O               4.26755            -3.88274            -0.00940
O               8.12342            -1.42621            -0.01420
O               2.19545            -3.10121             1.46415
O               0.13292            -4.70607            -0.00362
O               4.77341             0.94903             3.47825
O              -2.32204            -1.86763             3.47204
O               6.18009             0.27693             1.24113
O              -2.90604             0.27722             5.30894
O               1.35315            -0.54692             3.06033
O               5.86171            -2.35739            -1.36140
O              -4.11417            -3.13655             2.08151
O               4.28125            -4.33599            -2.79818
O               6.83527             2.62692             2.62021
O              -0.61946            -1.96211             1.37489
O               3.86030            -1.30921            -0.00663
O              -6.82640            -2.63088             2.63833
O              -4.76189            -0.95397             3.49222
O               2.33369             1.86262             3.46747
O               2.19106            -3.09952            -1.47496
O              -2.51262            -3.20603             0.00156
O              -1.34285             0.54252             3.06494
O               3.21954             0.77377             1.27824
O              -1.53776            -4.39086            -2.33997
O               6.17560             0.27872            -1.26067
O               1.40726            -0.52814            -0.00216
O               4.12131             3.13355             2.07263
O              -3.21496            -0.77514             1.28731
O               3.84686            -1.53592            -2.94280
O              -5.39614            -2.44995             0.00674
O              -0.62379            -1.96024            -1.37576
O               5.39626             2.44966            -0.00719
O              -3.84692             1.53564             2.94270
O              -4.12093            -3.13374            -2.07297
O               0.62382             1.96042             1.37619
O               3.21467             0.77474            -1.28765
O              -6.17561            -0.27908             1.26015
O               1.53827             4.39098             2.33996
O              -1.40727             0.52859             0.00287
O               6.82632             2.63050            -2.63883
O              -3.21837            -0.77293            -1.27853
O               1.34273            -0.54290            -3.06475
O               4.76165             0.95374            -3.49263
O              -6.83492            -2.62718            -2.62069
O               2.51275             3.20591            -0.00155
O              -2.19101             3.09959             1.47509
O              -2.33321            -1.86254            -3.46748
O              -3.86085             1.30920             0.00698
O              -4.28146             4.33564             2.79820
O              -5.86163             2.35703             1.36113
O               0.61947             1.96203            -1.37454
O               4.11409             3.13625            -2.08173
O              -6.17996            -0.27716            -1.24163
O               2.90560            -0.27763            -5.30895
O              -4.77306            -0.94920            -3.47870
O              -1.35302             0.54714            -3.06025
O              -8.12331             1.42594             0.01387
O               2.32173             1.86729            -3.47202
O              -0.13287             4.70630             0.00378
O              -4.26757             3.88254             0.00940
O              -2.19541             3.10133            -1.46406
O              -5.86618             2.35921            -1.33933
O              -3.85656             1.53980            -2.92831
O               1.53030             4.39410            -2.33823
O              -2.92346             0.28504            -5.29955
O              -4.28997             4.33973            -2.77850
P               2.90199            -0.07335            -0.00443
P              -2.90197             0.07373             0.00471
Zn              0.84474            -2.66461            -0.00346
Zn              0.00312            -0.00128             1.66557
Zn             -0.00315             0.00129            -1.66546
Zn             -0.84469             2.66481             0.00349
W               3.95693            -3.04330             1.70194
W               2.94888            -0.01236             3.60458
W               6.42155            -1.23474            -0.01110
W              -2.14095            -2.85024             1.86050
W               3.95174            -3.04089            -1.71885
W               5.45915             1.80692             2.01736
W              -2.93672             0.00713             3.61378
W              -5.45221            -1.80990             2.03231
W              -2.14691            -2.84750            -1.85804
W               2.14709             2.84750             1.85799
W               5.45219             1.80950            -2.03272
W              -5.45888            -1.80706            -2.01778
W               2.93652            -0.00749            -3.61380
W              -3.95168             3.04067             1.71880
W              -6.42145             1.23442             0.01084
W               2.14099             2.85003            -1.86053
W              -2.94864             0.01240            -3.60472
W              -3.95688             3.04321            -1.70197
H              -0.43102            -4.87396             0.77578
H              -0.43350            -4.87281            -0.78148
H               0.43115             4.87414            -0.77557
H               0.43342             4.87310             0.78171
H               4.72500             3.15634            -0.00476
H              -4.72485            -3.15658             0.00431
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site G protonated
O               4.26481            -4.39081             2.76662
O               2.96739            -0.32622             5.30569
O               5.82559            -2.39325             1.33426
O              -1.42409            -4.39510             2.44613
O               3.86318            -1.58870             2.96291
O               4.23151            -3.91577            -0.01349
O               8.08123            -1.41022             0.00183
O               2.18728            -3.09764             1.46934
O               0.15563            -4.70808            -0.02133
O               4.68354             0.99327             3.40009
O              -2.25529            -1.90619             3.55707
O               6.12761             0.24304             1.27689
O              -2.97868             0.27843             5.30236
O               1.38226            -0.51651             3.04509
O               5.82811            -2.38093            -1.34379
O              -3.99442            -3.19878             2.03805
O               4.26990            -4.36544            -2.79768
O               6.74168             2.70105             2.50454
O              -0.61614            -1.98930             1.34561
O               3.83356            -1.28513            -0.00172
O              -6.74681            -2.72398             2.46653
O              -4.69093            -1.02399             3.38154
O               2.24756             1.87399             3.57828
O               2.18986            -3.08375            -1.49321
O              -2.50243            -3.31924            -0.01704
O              -1.38844             0.48939             3.04712
O               3.17216             0.79826             1.28737
O              -1.41873            -4.37332            -2.48705
O               6.13082             0.25465            -1.26201
O               1.37721            -0.52252            -0.00090
O               3.99019             3.17986             2.07465
O              -3.17389            -0.81011             1.27400
O               3.86958            -1.56160            -2.96854
O              -5.37848            -2.36672            -0.01620
O              -0.61357            -1.97682            -1.36372
O               5.37892             2.36617             0.01600
O              -3.86912             1.56117             2.96841
O              -3.98969            -3.18033            -2.07481
O               0.61395             1.97642             1.36372
O               3.17462             0.80953            -1.27393
O              -6.13035            -0.25523             1.26182
O               1.41923             4.37287             2.48698
O              -1.37698             0.52237             0.00092
O               6.74722             2.72336            -2.46674
O              -3.17148            -0.79868            -1.28731
O               1.38881            -0.48993            -3.04713
O               4.69126             1.02350            -3.38176
O              -6.74122            -2.70144            -2.50478
O               2.50286             3.31878             0.01696
O              -2.18930             3.08342             1.49317
O              -2.24700            -1.87439            -3.57836
O              -3.83383             1.28432             0.00180
O              -4.26943             4.36505             2.79755
O              -5.82761             2.38042             1.34375
O               0.61651             1.98894            -1.34563
O               3.99478             3.19816            -2.03817
O              -6.12710            -0.24352            -1.27707
O               2.97887            -0.27897            -5.30250
O              -4.68297            -0.99375            -3.40027
O              -1.38181             0.51613            -3.04507
O              -8.08070             1.40971            -0.00180
O               2.25557             1.90567            -3.55721
O              -0.15521             4.70774             0.02138
O              -4.23107             3.91536             0.01341
O              -2.18691             3.09740            -1.46945
O              -5.82504             2.39266            -1.33428
O              -3.86272             1.58827            -2.96307
O               1.42461             4.39466            -2.44626
O              -2.96672             0.32580            -5.30578
O              -4.26459             4.39031            -2.76674
P               2.86683            -0.05360             0.00268
P              -2.86653             0.05321            -0.00257
Zn              0.86058            -2.66169            -0.01079
Zn             -0.00181            -0.00743             1.67255
Zn              0.00225             0.00701            -1.67251
Zn             -0.86023             2.66135             0.01048
W               3.95253            -3.08130             1.70083
W               3.00134            -0.05051             3.61138
W               6.37898            -1.22023             0.00095
W              -2.07086            -2.85743             2.00595
W               3.95559            -3.06569            -1.72060
W               5.38324             1.86689             1.88015
W              -3.00854             0.01753             3.60564
W              -5.38701            -1.88426             1.85265
W              -2.06662            -2.83933            -2.03550
W               2.06703             2.83885             2.03539
W               5.38746             1.88358            -1.85283
W              -5.38279            -1.86728            -1.88033
W               3.00884            -0.01799            -3.60579
W              -3.95500             3.06534             1.72043
W              -6.37846             1.21969            -0.00088
W               2.07129             2.85697            -2.00608
W              -3.00080             0.05003            -3.61150
W              -3.95216             3.08082            -1.70098
H              -0.40192            -4.89270             0.75653
H              -0.40089            -4.88475            -0.80183
H               0.40241             4.89244            -0.75641
H               0.40126             4.88427             0.80196
H              -3.44706            -3.55866            -0.01867
H               3.44747             3.55830             0.01856
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site H protonated
O               4.22589            -2.86131            -4.31289
O               2.91732            -5.34584            -0.15654
O               5.77213            -1.31045            -2.48727
O              -1.50134            -2.32124            -4.44784
O               3.83232            -3.03035            -1.54772
O               4.21313             0.01638            -4.03156
O               8.05927             0.00657            -1.49149
O               2.20859            -1.42763            -3.09107
O               0.17398             0.01844            -4.72586
O               4.73607            -3.39361             0.95160
O              -2.31069            -3.48446            -1.95340
O               6.14137            -1.28714             0.14141
O              -2.91764            -5.34732             0.11250
O               1.38019            -3.06943            -0.50121
O               5.77202             1.33144            -2.47654
O              -4.08351            -2.04469            -3.16585
O               4.22511             2.89626            -4.28971
O               6.80889            -2.50683             2.62997
O              -0.60449            -1.39239            -1.98551
O               3.83412             0.00547            -1.30968
O              -6.80868            -2.48469            -2.65082
O              -4.73599            -3.38511            -0.97920
O               2.31018            -3.50010             1.92501
O               2.20833             1.45223            -3.07881
O              -2.42865             0.01303            -3.26387
O              -1.38051            -3.07373             0.47658
O               3.19158            -1.27710             0.78788
O              -1.50132             2.35618            -4.42911
O               6.14102             1.28573             0.15199
O               1.38190             0.00207            -0.52071
O               4.08340            -2.07089             3.14865
O              -3.19112            -1.27125            -0.79805
O               3.83235             3.04339            -1.52360
O              -5.50574             0.00951            -2.26080
O              -0.60449             1.40837            -1.97445
O               5.50568            -0.00947             2.26062
O              -3.83241            -3.04363             1.52367
O              -4.08344             2.07097            -3.14883
O               0.60439            -1.40845             1.97463
O               3.19150             1.27118             0.79827
O              -6.14091            -1.28564            -0.15206
O               1.50148            -2.35621             4.42919
O              -1.38179            -0.00243             0.52130
O               6.80862             2.48471             2.65084
O              -3.19058             1.27702            -0.78761
O               1.38044             3.07361            -0.47662
O               4.73599             3.38511             0.97914
O              -6.80896             2.50689            -2.63014
O               2.42859            -0.01301             3.26394
O              -2.20827            -1.45244             3.07887
O              -2.31025             3.50008            -1.92504
O              -3.83459            -0.00551             1.30958
O              -4.22529            -2.89613             4.28972
O              -5.77190            -1.33131             2.47640
O               0.60437             1.39247             1.98570
O               4.08350             2.04470             3.16581
O              -6.14130             1.28719            -0.14156
O               2.91756             5.34722            -0.11261
O              -4.73610             3.39365            -0.95171
O              -1.38032             3.06937             0.50111
O              -8.05917            -0.00641             1.49141
O               2.31067             3.48446             1.95336
O              -0.17427            -0.01842             4.72620
O              -4.21302            -0.01638             4.03153
O              -2.20842             1.42773             3.09105
O              -5.77201             1.31051             2.48723
O              -3.83237             3.03051             1.54783
O               1.50141             2.32129             4.44787
O              -2.91735             5.34587             0.15653
O              -4.22577             2.86120             4.31301
P               2.87494             0.00049            -0.06434
P              -2.87474            -0.00067             0.06470
Zn              0.83797             0.01045            -2.65844
Zn             -0.00029            -1.68503            -0.00637
Zn              0.00024             1.68491             0.00645
Zn             -0.83803            -0.01062             2.65862
W               3.93261            -1.82829            -2.97364
W               2.95188            -3.64756             0.09215
W               6.36556             0.00542            -1.24002
W              -2.12030            -1.84118            -2.90844
W               3.93233             1.85249            -2.95877
W               5.42340            -1.88289             1.84037
W              -2.95237            -3.64697            -0.12153
W              -5.42318            -1.86704            -1.85630
W              -2.12046             1.86437            -2.89357
W               2.12047            -1.86434             2.89360
W               5.42314             1.86709             1.85627
W              -5.42342             1.88293            -1.84061
W               2.95228             3.64687             0.12154
W              -3.93229            -1.85252             2.95871
W              -6.36547            -0.00525             1.23993
W               2.12025             1.84116             2.90846
W              -2.95203             3.64759            -0.09211
W              -3.93245             1.82829             2.97369
H              -0.38839            -0.75889            -4.90645
H              -0.38986             0.79602            -4.90032
H               0.38805             0.75892             4.90683
H               0.38955            -0.79600             4.90076
H              -5.14904            -0.01731             4.28627
H               5.14914             0.01734            -4.28636
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site I protonated
O               4.20139            -4.34833             2.75906
O               3.01425            -0.19848             5.29881
O               5.78451            -2.49112             1.26812
O              -1.50404            -4.39062             2.35390
O               3.86141            -1.54118             2.93870
O               4.03956            -3.87662            -0.07684
O               8.10563            -1.44957             0.06548
O               2.12902            -3.05285             1.48944
O               0.18685            -4.70682            -0.01850
O               4.76777             0.99074             3.36894
O              -2.29623            -1.84409             3.46968
O               6.19425             0.18104             1.30837
O              -2.93524             0.23669             5.29435
O               1.39277            -0.48061             3.08328
O               5.86151            -2.44948            -1.36015
O              -4.08439            -3.12770             2.08261
O               4.35234            -4.33110            -2.80785
O               6.81015             2.71555             2.48733
O              -0.61477            -1.94140             1.39451
O               3.86629            -1.27983             0.01422
O              -6.81534            -2.62093             2.51447
O              -4.74857            -0.92818             3.39010
O               2.34050             1.92249             3.47904
O               2.11158            -2.88359            -1.59906
O              -2.42570            -3.24396            -0.00066
O              -1.42735             0.63683             2.97657
O               3.20467             0.81255             1.28069
O              -1.48998            -4.41936            -2.35301
O               6.16092             0.14745            -1.27394
O               1.40239            -0.51325             0.01759
O               4.09069             3.19518             2.04897
O              -3.21169            -0.79748             1.26383
O               3.87078            -1.56179            -2.95672
O              -5.51565            -2.26821             0.00857
O              -0.59647            -1.97327            -1.40415
O               5.51560             2.26825            -0.00877
O              -3.87091             1.56187             2.95654
O              -4.09066            -3.19507            -2.04919
O               0.59646             1.97348             1.40396
O               3.21184             0.79765            -1.26404
O              -6.16105            -0.14742             1.27373
O               1.49003             4.41957             2.35282
O              -1.40234             0.51350            -0.01776
O               6.81527             2.62097            -2.51465
O              -3.20459            -0.81237            -1.28089
O               1.42722            -0.63663            -2.97667
O               4.74848             0.92829            -3.39030
O              -6.81013            -2.71544            -2.48756
O               2.42566             3.24412             0.00047
O              -2.11167             2.88371             1.59894
O              -2.34049            -1.92231            -3.47924
O              -3.86633             1.27997            -0.01442
O              -4.35254             4.33115             2.80775
O              -5.86163             2.44952             1.35995
O               0.61468             1.94162            -1.39469
O               4.08434             3.12777            -2.08278
O              -6.19423            -0.18094            -1.30857
O               2.93511            -0.23660            -5.29447
O              -4.76776            -0.99062            -3.36913
O              -1.39283             0.48078            -3.08342
O              -8.10572             1.44961            -0.06574
O               2.29616             1.84421            -3.46987
O              -0.18694             4.70709             0.01833
O              -4.03965             3.87674             0.07671
O              -2.12909             3.05304            -1.48959
O              -5.78459             2.49124            -1.26829
O              -3.86149             1.54134            -2.93888
O               1.50404             4.39076            -2.35414
O              -3.01428             0.19873            -5.29899
O              -4.20150             4.34847            -2.75916
P               2.89110            -0.05391             0.01110
P              -2.89105             0.05412            -0.01131
Zn              0.82124            -2.64692             0.02531
Zn              0.01510            -0.00751             1.69997
Zn             -0.01519             0.00771            -1.70015
Zn             -0.82130             2.64716            -0.02545
W               3.89223            -3.01446             1.72322
W               3.00815             0.05572             3.60108
W               6.41286            -1.20037             0.06438
W              -2.13322            -2.86506             1.84371
W               4.11315            -3.01697            -1.73934
W               5.43153             1.90821             1.87320
W              -2.98490            -0.03644             3.60096
W              -5.43794            -1.82568             1.88190
W              -2.11636            -2.88340            -1.87017
W               2.11637             2.88360             1.86996
W               5.43785             1.82575            -1.88208
W              -5.43152            -1.90812            -1.87339
W               2.98482             0.03651            -3.60108
W              -4.11328             3.01705             1.73921
W              -6.41295             1.20044            -0.06458
W               2.13316             2.86520            -1.84390
W              -3.00820            -0.05553            -3.60126
W              -3.89230             3.01460            -1.72335
H              -0.36736            -4.89481             0.76242
H              -0.38169            -4.88195            -0.79348
H               0.36738             4.89506            -0.76251
H               0.38149             4.88226             0.79339
H              -1.74527             2.20357             2.21690
H               1.74523            -2.20343            -2.21703
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site J protonated
O               4.22312            -4.36521             2.81472
O               3.05037            -0.19725             5.30822
O               5.80897            -2.40490             1.39148
O              -1.51304            -4.40027             2.36472
O               3.86571            -1.54198             2.98039
O               4.16187            -3.90545             0.04657
O               8.08168            -1.45047             0.05495
O               2.14757            -2.95027             1.57715
O               0.18909            -4.69637             0.04715
O               4.77498             0.98293             3.44202
O              -2.35324            -1.90177             3.48640
O               6.14607             0.22140             1.32901
O              -3.02836             0.23077             5.30140
O               1.44355            -0.70622             2.92409
O               5.82512            -2.42459            -1.28139
O              -4.09659            -3.16230             2.03331
O               4.25144            -4.34458            -2.76268
O               6.81703             2.72342             2.48588
O              -0.61395            -1.95421             1.41243
O               3.86040            -1.29817             0.00163
O              -6.82986            -2.66267             2.50828
O              -4.78172            -0.97654             3.38339
O               2.22182             1.74184             3.44313
O               2.17389            -3.07266            -1.45494
O              -2.41791            -3.23596            -0.01103
O              -1.38628             0.49735             3.10453
O               3.24060             0.80292             1.25668
O              -1.46228            -4.35340            -2.36671
O               6.15799             0.22467            -1.21356
O               1.41240            -0.51206            -0.00828
O               4.03284             3.11467             2.14765
O              -3.21308            -0.79229             1.28333
O               3.86581            -1.54468            -2.93004
O              -5.52731            -2.37581            -0.02525
O              -0.57719            -1.93225            -1.36783
O               5.53068             2.37752             0.02412
O              -3.86287             1.54650             2.92931
O              -4.02941            -3.11273            -2.14881
O               0.58029             1.93440             1.36696
O               3.21650             0.79482            -1.28367
O              -6.15497            -0.22315             1.21255
O               1.46563             4.35557             2.36567
O              -1.40935             0.51446             0.00773
O               6.83303             2.66418            -2.50953
O              -3.23723            -0.80075            -1.25712
O               1.38909            -0.49560            -3.10526
O               4.78463             0.97808            -3.38423
O              -6.81366            -2.72149            -2.48700
O               2.42124             3.23788             0.01009
O              -2.17096             3.07484             1.45439
O              -2.21850            -1.73945            -3.44393
O              -3.85702             1.30085            -0.00209
O              -4.24882             4.34629             2.76191
O              -5.82209             2.42606             1.28056
O               0.61691             1.95659            -1.41340
O               4.09978             3.16398            -2.03432
O              -6.14270            -0.21959            -1.32992
O               3.03115            -0.22905            -5.30217
O              -4.77165            -0.98076            -3.44282
O              -1.44043             0.70861            -2.92435
O              -8.07846             1.45209            -0.05605
O               2.35622             1.90362            -3.48726
O              -0.18608             4.69860            -0.04774
O              -4.15909             3.90728            -0.04720
O              -2.14456             2.95303            -1.57764
O              -5.80570             2.40672            -1.39231
O              -3.86248             1.54434            -2.98128
O               1.51637             4.40243            -2.36563
O              -3.04701             0.19958            -5.30868
O              -4.22034             4.36762            -2.81528
P               2.90259            -0.06114            -0.00688
P              -2.89946             0.06364             0.00636
Zn              0.84864            -2.63982             0.01937
Zn             -0.03860             0.02772             1.69892
Zn              0.04157            -0.02566            -1.69941
Zn             -0.84550             2.64203            -0.01996
W               3.95124            -3.06334             1.73021
W               3.14947             0.07930             3.62323
W               6.38305            -1.23538             0.04185
W              -2.13623            -2.86333             1.88231
W               3.93643            -3.03083            -1.70249
W               5.46387             1.91027             1.82631
W              -3.01119            -0.02494             3.60420
W              -5.45040            -1.86147             1.88857
W              -2.09909            -2.84208            -1.82803
W               2.10231             2.84411             1.82715
W               5.45353             1.86318            -1.88960
W              -5.46054            -1.90839            -1.82732
W               3.01401             0.02672            -3.60498
W              -3.93351             3.03262             1.70173
W              -6.37982             1.23703            -0.04279
W               2.13930             2.86537            -1.88325
W              -3.14622            -0.07707            -3.62373
W              -3.94822             3.06558            -1.73104
H              -0.39014            -4.86594             0.81518
H              -0.35437            -4.88476            -0.74013
H               0.39284             4.86820            -0.81600
H               0.35777             4.88674             0.73937
H               1.57628            -1.61793             2.56214
H              -1.57298             1.62036            -2.56241
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site K protonated
O               4.22113            -4.37302             2.76440
O               2.96628            -0.25292             5.25303
O               5.82780            -2.41659             1.35029
O              -1.66875            -4.49474             2.41388
O               3.85524            -1.55515             2.91944
O               4.20652            -3.89000            -0.01927
O               8.12324            -1.48907             0.06496
O               2.15318            -3.06384             1.46985
O               0.16216            -4.74588            -0.04119
O               4.71395             1.00159             3.34812
O              -2.33128            -1.93792             3.46513
O               6.15721             0.22420             1.24400
O              -3.01326             0.17959             5.29683
O               1.37155            -0.53087             3.00659
O               5.85359            -2.39443            -1.32421
O              -4.16684            -3.25014             2.08597
O               4.29928            -4.30857            -2.82532
O               6.77166             2.70057             2.48384
O              -0.46394            -2.07420             1.55017
O               3.83753            -1.28014            -0.02956
O              -6.92790            -2.63593             2.50439
O              -4.76549            -1.03983             3.37786
O               2.28339             1.89165             3.45542
O               2.19845            -3.07219            -1.52244
O              -2.34598            -3.19292             0.05794
O              -1.40154             0.47950             3.08012
O               3.18483             0.80090             1.25495
O              -1.48744            -4.40740            -2.34643
O               6.25621             0.20438            -1.29983
O               1.38173            -0.49246            -0.03750
O               4.03698             3.17750             1.98334
O              -3.19411            -0.83322             1.28943
O               3.89325            -1.50176            -2.94905
O              -5.50386            -2.33085             0.04158
O              -0.57251            -1.97575            -1.36572
O               5.50388             2.33074            -0.04157
O              -3.89319             1.50159             2.94895
O              -4.03695            -3.17769            -1.98339
O               0.57249             1.97569             1.36552
O               3.19436             0.83304            -1.28983
O              -6.25636            -0.20456             1.29982
O               1.48760             4.40732             2.34626
O              -1.38170             0.49248             0.03699
O               6.92795             2.63578            -2.50431
O              -3.18509            -0.80067            -1.25536
O               1.40162            -0.47956            -3.08033
O               4.76550             1.03976            -3.37787
O              -6.77161            -2.70079            -2.48379
O               2.34603             3.19277            -0.05807
O              -2.19853             3.07216             1.52236
O              -2.28343            -1.89180            -3.45556
O              -3.83751             1.28018             0.02973
O              -4.29948             4.30834             2.82526
O              -5.85364             2.39421             1.32412
O               0.46385             2.07433            -1.55027
O               4.16685             3.25005            -2.08603
O              -6.15718            -0.22438            -1.24405
O               3.01346            -0.17970            -5.29692
O              -4.71395            -1.00177            -3.34813
O              -1.37164             0.53073            -3.00678
O              -8.12329             1.48886            -0.06510
O               2.33129             1.93782            -3.46521
O              -0.16234             4.74594             0.04105
O              -4.20663             3.88985             0.01917
O              -2.15326             3.06381            -1.46999
O              -5.82784             2.41640            -1.35036
O              -3.85529             1.55505            -2.91955
O               1.66883             4.49473            -2.41406
O              -2.96645             0.25281            -5.25315
O              -4.22126             4.37296            -2.76446
P               2.87817            -0.04579            -0.02742
P              -2.87816             0.04582             0.02711
Zn              0.85613            -2.69278            -0.05701
Zn             -0.03043             0.05939             1.67477
Zn              0.03057            -0.05936            -1.67492
Zn             -0.85627             2.69271             0.05696
W               3.92625            -3.06811             1.68800
W               2.98855            -0.00213             3.55449
W               6.42602            -1.26144             0.03501
W              -2.33852            -2.99325             1.91056
W               3.96654            -3.01745            -1.74225
W               5.41513             1.87698             1.84237
W              -3.01358            -0.05795             3.59538
W              -5.55847            -1.82361             1.87747
W              -2.10209            -2.86158            -1.87840
W               2.10215             2.86148             1.87821
W               5.55845             1.82351            -1.87743
W              -5.41507            -1.87721            -1.84234
W               3.01371             0.05780            -3.59547
W              -3.96662             3.01724             1.74220
W              -6.42606             1.26122            -0.03511
W               2.33851             2.99320            -1.91073
W              -2.98865             0.00203            -3.55460
W              -3.92634             3.06804            -1.68808
H              -0.43194            -4.91758             0.70995
H              -0.38227            -4.90319            -0.83808
H               0.43232             4.91741            -0.70969
H               0.38141             4.90363             0.83832
H              -0.15149             2.22684            -2.29142
H               0.15137            -2.22677             2.29134
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site L protonated
O               4.28161            -4.29647             2.84849
O               2.89371            -0.24814             5.29898
O               5.85553            -2.34605             1.39464
O              -1.53298            -4.40658             2.32641
O               3.85678            -1.48195             2.95190
O               4.26467            -3.87352             0.04783
O               8.11996            -1.38505             0.06931
O               2.19900            -3.06609             1.50354
O               0.16644            -4.70125             0.00697
O               4.85961             0.92445             3.44471
O              -2.34531            -1.89854             3.44766
O               6.15883             0.28539             1.33067
O              -3.00267             0.24549             5.27501
O               1.29751            -0.57106             3.08350
O               5.87158            -2.34743            -1.28776
O              -4.11381            -3.17215             2.03041
O               4.32008            -4.33052            -2.73941
O               6.86561             2.80376             2.45046
O              -0.63406            -1.97406             1.34543
O               3.86102            -1.28436             0.03122
O              -6.84649            -2.68404             2.59394
O              -4.78240            -0.99485             3.40073
O               2.34022             1.86182             3.49616
O               2.21766            -3.07668            -1.44538
O              -2.46671            -3.23883            -0.04437
O              -1.40359             0.50833             3.04905
O               3.19448             0.80325             1.30145
O              -1.49358            -4.39438            -2.36885
O               6.18116             0.28505            -1.21417
O               1.40214            -0.51931             0.01505
O               4.09513             3.13625             2.15388
O              -3.22160            -0.80567             1.24839
O               3.89079            -1.53009            -2.90829
O              -5.61049            -2.46695             0.01298
O              -0.59515            -1.95424            -1.42555
O               5.60838             2.46466            -0.01129
O              -3.89285             1.52761             2.90971
O              -4.09728            -3.13863            -2.15232
O               0.59306             1.95177             1.42701
O               3.21956             0.80362            -1.24683
O              -6.18345            -0.28733             1.21575
O               1.49135             4.39206             2.37024
O              -1.40441             0.51712            -0.01360
O               6.84416             2.68179            -2.59243
O              -3.19666            -0.80575            -1.29998
O               1.40155            -0.51073            -3.04730
O               4.78004             0.99244            -3.39899
O              -6.86762            -2.80636            -2.44883
O               2.46444             3.23654             0.04578
O              -2.22013             3.07441             1.44647
O              -2.34250            -1.86410            -3.49469
O              -3.86327             1.28212            -0.02990
O              -4.32260             4.32787             2.74080
O              -5.87391             2.34500             1.28924
O               0.63163             1.97181            -1.34406
O               4.11152             3.16978            -2.02879
O              -6.16155            -0.28792            -1.32917
O               3.00035            -0.24792            -5.27352
O              -4.86172            -0.92639            -3.44259
O              -1.29991             0.56870            -3.08150
O              -8.12238             1.38273            -0.06788
O               2.34310             1.89614            -3.44604
O              -0.16867             4.69907            -0.00535
O              -4.26720             3.87120            -0.04649
O              -2.20138             3.06370            -1.50198
O              -5.85784             2.34353            -1.39314
O              -3.85914             1.47984            -2.95056
O               1.53061             4.40428            -2.32509
O              -2.89574             0.24594            -5.29736
O              -4.28380             4.29438            -2.84702
P               2.89522            -0.05571             0.02274
P              -2.89746             0.05350            -0.02141
Zn              0.86662            -2.65561             0.01652
Zn             -0.04881            -0.01614             1.66592
Zn              0.04662             0.01378            -1.66425
Zn             -0.86875             2.65329            -0.01510
W               3.96219            -3.01439             1.74934
W               2.87430             0.01562             3.60182
W               6.41775            -1.19133             0.05660
W              -2.15582            -2.86708             1.85025
W               3.98504            -3.02969            -1.66801
W               5.51386             2.01120             1.76374
W              -3.01446            -0.01418             3.57729
W              -5.48367            -1.88453             1.93634
W              -2.10980            -2.86421            -1.85630
W               2.10760             2.86189             1.85772
W               5.48138             1.88229            -1.93471
W              -5.51603            -2.01362            -1.76205
W               3.01235             0.01172            -3.57579
W              -3.98751             3.02712             1.66934
W              -6.42019             1.18889            -0.05520
W               2.15343             2.86481            -1.84883
W              -2.87661            -0.01784            -3.60019
W              -3.96449             3.01223            -1.74791
H              -0.40884            -4.86829             0.77852
H              -0.38475            -4.88317            -0.77735
H               0.40725             4.86594            -0.77645
H               0.38192             4.88105             0.77939
H               5.43822             0.14457             3.45503
H              -5.44037            -0.14649            -3.45248
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site M protonated
O               4.24077            -4.35463             2.78588
O               2.98591            -0.19504             5.28560
O               5.80954            -2.40672             1.31804
O              -1.52536            -4.41597             2.34257
O               3.85854            -1.54781             2.95043
O               4.18712            -3.86944            -0.02757
O               8.11727            -1.46115             0.01262
O               2.17671            -3.06305             1.46474
O               0.17152            -4.69118            -0.02505
O               4.75081             0.98939             3.35605
O              -2.35504            -1.90568             3.48716
O               6.19721             0.21532             1.27733
O              -3.02972             0.23238             5.28275
O               1.39158            -0.48711             3.04663
O               5.81234            -2.39572            -1.33606
O              -4.10771            -3.15203             2.04887
O               4.30452            -4.36336            -2.84711
O               6.80953             2.71207             2.50103
O              -0.63069            -1.95132             1.41688
O               3.82970            -1.30837            -0.05967
O              -6.84900            -2.66872             2.49339
O              -4.78654            -0.96130             3.36216
O               2.32230             1.91382             3.45367
O               2.20431            -3.00140            -1.46487
O              -2.43101            -3.24265            -0.00378
O              -1.41058             0.51084             3.06301
O               3.21213             0.77893             1.24592
O              -1.49684            -4.40551            -2.36091
O               6.19194             0.20692            -1.27522
O               1.38202            -0.51472            -0.02242
O               4.07753             3.17792             2.03335
O              -3.20572            -0.79155             1.27368
O               3.86202            -1.52267            -2.90002
O              -5.54075            -2.30868            -0.01102
O              -0.61181            -1.95801            -1.39192
O               5.53002             2.32390            -0.01014
O              -3.87244             1.53795             2.87904
O              -4.08830            -3.16322            -2.05463
O               0.60147             1.97280             1.37086
O               3.19504             0.80685            -1.29466
O              -6.20275            -0.19175             1.25399
O               1.48620             4.42054             2.33977
O              -1.39256             0.52957             0.00115
O               6.83809             2.68403            -2.51449
O              -3.22286            -0.76406            -1.26699
O               1.39989            -0.49598            -3.08440
O               4.77570             0.97660            -3.38327
O              -6.82008            -2.69737            -2.52219
O               2.42006             3.25801            -0.01743
O              -2.21518             3.01620             1.44325
O              -2.33297            -1.89885            -3.47470
O              -3.84026             1.32340             0.03821
O              -4.31551             4.37865             2.82552
O              -5.82271             2.41064             1.31469
O               0.61998             1.96618            -1.43779
O               4.09673             3.16720            -2.07000
O              -6.20796            -0.20031            -1.29867
O               3.01922            -0.21740            -5.30396
O              -4.76140            -0.97436            -3.37703
O              -1.40239             0.50191            -3.06751
O              -8.12790             1.47622            -0.03419
O               2.34414             1.92056            -3.50824
O              -0.18239             4.70619             0.00388
O              -4.19772             3.88475             0.00615
O              -2.18734             3.07818            -1.48607
O              -5.82011             2.42188            -1.33934
O              -3.86920             1.56311            -2.97182
O               1.51426             4.43084            -2.36390
O              -2.99659             0.21005            -5.30669
O              -4.25128             4.37003            -2.80720
P               2.87026            -0.05585            -0.02993
P              -2.88087             0.07089             0.00874
Zn              0.79824            -2.61987             0.03750
Zn             -0.01312             0.01716             1.69996
Zn              0.00269            -0.00222            -1.72136
Zn             -0.80911             2.63466            -0.05851
W               3.93841            -3.02876             1.73626
W               3.00007             0.05004             3.58426
W               6.42327            -1.20530             0.01828
W              -2.15353            -2.88273             1.84879
W               3.95027            -2.95348            -1.67188
W               5.44585             1.89615             1.85898
W              -3.00628            -0.07104             3.59125
W              -5.47642            -1.85966             1.86128
W              -2.12943            -2.87204            -1.87096
W               2.11897             2.88719             1.84970
W               5.46558             1.87490            -1.88232
W              -5.45636            -1.88157            -1.88008
W               2.99564             0.08599            -3.61247
W              -3.96118             2.96844             1.65065
W              -6.43393             1.22016            -0.03997
W               2.14266             2.89774            -1.87001
W              -3.01100            -0.03473            -3.60531
W              -3.94903             3.04424            -1.75744
H              -0.39312            -4.87637             0.74947
H              -0.39575            -4.84899            -0.80521
H               0.38226             4.89111            -0.77069
H               0.38499             4.86389             0.78398
H              -3.64282             4.95190             3.21703
H               3.63227            -4.93771            -3.23774
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site N protonated
O               4.27652            -4.36970             2.78466
O               3.01209            -0.22843             5.30513
O               5.83023            -2.40585             1.31878
O              -1.51713            -4.42267             2.34140
O               3.89118            -1.56078             2.96436
O               4.19146            -3.90162            -0.00316
O               8.09910            -1.48123            -0.04703
O               2.18689            -3.07017             1.51229
O               0.17132            -4.70222             0.03551
O               4.75874             0.98132             3.35669
O              -2.32243            -1.92025             3.48737
O               6.20695             0.21253             1.26951
O              -3.01380             0.22678             5.29599
O               1.42025            -0.50213             3.05593
O               5.79904            -2.40858            -1.35040
O              -4.08099            -3.17447             2.02874
O               4.19124            -4.35964            -2.78935
O               6.84941             2.67941             2.50465
O              -0.60862            -1.97581             1.38585
O               3.83081            -1.26719             0.02142
O              -6.82000            -2.68727             2.49688
O              -4.74601            -0.99420             3.36717
O               2.34536             1.89050             3.44179
O               2.14597            -3.04433            -1.45677
O              -2.42789            -3.21358            -0.02530
O              -1.38518             0.47335             3.07662
O               3.16098             0.84834             1.25045
O              -1.47362            -4.46682            -2.37872
O               6.16416             0.21706            -1.27587
O               1.36870            -0.50404            -0.00592
O               4.08187             3.15822             2.04295
O              -3.18474            -0.80107             1.27603
O               3.84165            -1.55053            -2.95325
O              -5.52703            -2.33206            -0.01662
O              -0.63876            -1.96236            -1.43083
O               5.52480             2.33497             0.00422
O              -3.84352             1.55236             2.94076
O              -4.08341            -3.15503            -2.05503
O               0.63683             1.96522             1.41993
O               3.18251             0.80394            -1.28837
O              -6.16659            -0.21432             1.26314
O               1.47203             4.47005             2.36630
O              -1.37090             0.50698            -0.00598
O               6.81734             2.69013            -2.50912
O              -3.16357            -0.84479            -1.26277
O               1.38330            -0.47077            -3.08869
O               4.74297             0.99709            -3.37936
O              -6.85118            -2.67615            -2.51692
O               2.42556             3.21662             0.01321
O              -2.14784             3.04724             1.44465
O              -2.34643            -1.88700            -3.45363
O              -3.83288             1.27054            -0.03311
O              -4.19290             4.36126             2.77859
O              -5.80129             2.41156             1.33845
O               0.60650             1.97827            -1.39706
O               4.07812             3.17706            -2.04082
O              -6.20875            -0.20925            -1.28222
O               3.01204            -0.22518            -5.30815
O              -4.75990            -0.97838            -3.36887
O              -1.42270             0.50545            -3.06720
O              -8.10123             1.48425             0.03497
O               2.31938             1.92263            -3.49996
O              -0.17352             4.70464            -0.04789
O              -4.19362             3.90469            -0.00812
O              -2.18939             3.07357            -1.52455
O              -5.83223             2.40891            -1.33074
O              -3.89367             1.56508            -2.97685
O               1.51435             4.42473            -2.35451
O              -3.01413             0.23266            -5.31687
O              -4.27929             4.37431            -2.79541
P               2.85923            -0.04861            -0.01632
P              -2.86153             0.05175             0.00416
Zn              0.84624            -2.64315             0.04872
Zn             -0.00672            -0.02676             1.71656
Zn              0.00480             0.02907            -1.72891
Zn             -0.84884             2.64538            -0.06155
W               3.95739            -3.06057             1.71762
W               3.03758            -0.00083             3.60224
W               6.40139            -1.24502            -0.02596
W              -2.13434            -2.87006             1.89592
W               3.91211            -3.04998            -1.71247
W               5.49351             1.85738             1.85799
W              -3.01548            -0.02164             3.59522
W              -5.45082            -1.87777             1.85963
W              -2.18624            -2.80083            -1.83797
W               2.18427             2.80413             1.82485
W               5.44843             1.88049            -1.87145
W              -5.49550            -1.85409            -1.86982
W               3.01400             0.02308            -3.60733
W              -3.91379             3.05196             1.70128
W              -6.40352             1.24807             0.01417
W               2.13186             2.87218            -1.90928
W              -3.04034             0.00549            -3.61392
W              -3.96008             3.06486            -1.72881
H              -0.40518            -4.86790             0.80710
H              -0.36667            -4.91645            -0.74699
H               0.40294             4.87025            -0.81950
H               0.36437             4.91936             0.73453
H              -2.01631            -5.16965            -2.76355
H               2.01475             5.17252             2.75173
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site O protonated
O               4.25704            -4.34185             2.78759
O               3.03840            -0.20550             5.35161
O               5.82529            -2.38618             1.34858
O              -1.50459            -4.39443             2.34192
O               3.85268            -1.50181             2.91529
O               4.22079            -3.91648            -0.01000
O               8.10601            -1.43454             0.01944
O               2.18283            -3.05468             1.48073
O               0.17035            -4.70098             0.00806
O               4.74019             0.98974             3.37728
O              -2.34027            -1.89211             3.46177
O               6.17143             0.23777             1.29618
O              -2.99499             0.21682             5.30427
O               1.43870            -0.46885             3.00533
O               5.82973            -2.38548            -1.32076
O              -4.09265            -3.14552             2.02792
O               4.26232            -4.31300            -2.81979
O               6.83436             2.71701             2.52797
O              -0.61209            -1.94071             1.38889
O               3.84398            -1.29842             0.00350
O              -6.82710            -2.66081             2.52011
O              -4.75763            -0.96332             3.36736
O               2.32950             1.88966             3.46603
O               2.19212            -3.06062            -1.47073
O              -2.42266            -3.23230            -0.01805
O              -1.38875             0.50189             3.07271
O               3.20355             0.76789             1.31595
O              -1.48971            -4.39246            -2.37838
O               6.17829             0.24283            -1.24687
O               1.39163            -0.50725             0.00850
O               4.08251             3.17193             2.07209
O              -3.20741            -0.78104             1.22878
O               3.86290            -1.51757            -2.94910
O              -5.56139            -2.33447            -0.01210
O              -0.60266            -1.94274            -1.40031
O               5.56406             2.37982             0.01771
O              -3.85509             1.56134             2.95733
O              -4.08145            -3.12683            -2.06325
O               0.60487             1.98611             1.40300
O               3.21314             0.82362            -1.23007
O              -6.17320            -0.19859             1.25482
O               1.49256             4.43337             2.38213
O              -1.38580             0.55401            -0.00684
O               6.83380             2.70384            -2.51347
O              -3.19535            -0.71541            -1.31791
O               1.39582            -0.46079            -3.07027
O               4.76657             1.00703            -3.36406
O              -6.83583            -2.67519            -2.52024
O               2.42654             3.27415             0.02212
O              -2.18793             3.10565             1.47593
O              -2.33080            -1.84891            -3.45925
O              -3.83893             1.34472             0.00358
O              -4.25589             4.35612             2.83091
O              -5.82361             2.42891             1.32986
O               0.61632             1.98504            -1.38750
O               4.09883             3.18895            -2.02374
O              -6.16777            -0.19329            -1.28901
O               3.00541            -0.17596            -5.29851
O              -4.74313            -0.94860            -3.37443
O              -1.42470             0.51199            -3.01782
O              -8.10206             1.47804            -0.00877
O               2.34735             1.93472            -3.45853
O              -0.16371             4.74618            -0.00436
O              -4.21800             3.96421             0.02010
O              -2.18049             3.10161            -1.47362
O              -5.82320             2.43231            -1.33835
O              -3.85162             1.54132            -2.89565
O               1.51212             4.43806            -2.33836
O              -2.99460             0.27144            -5.33245
O              -4.25717             4.38617            -2.77911
P               2.88570            -0.06437             0.01227
P              -2.87943             0.11220            -0.00852
Zn              0.83928            -2.63589             0.00325
Zn             -0.03428             0.03094             1.67536
Zn              0.04002             0.01341            -1.67636
Zn             -0.83305             2.68248             0.00047
W               3.95521            -3.07375             1.66690
W               3.04380             0.05538             3.50059
W               6.40613            -1.21032             0.01557
W              -2.13153            -2.85851             1.85261
W               3.95309            -3.01359            -1.73790
W               5.47679             1.92006             1.85336
W              -3.00504            -0.02656             3.60345
W              -5.45940            -1.85684             1.87250
W              -2.11680            -2.86783            -1.86190
W               2.12046             2.90862             1.86636
W               5.46497             1.89952            -1.86849
W              -5.47706            -1.87657            -1.85025
W               3.01239             0.06894            -3.59783
W              -3.94803             3.05764             1.74770
W              -6.40224             1.25407            -0.00678
W               2.13754             2.90141            -1.84923
W              -3.04035            -0.01162            -3.48055
W              -3.95342             3.12175            -1.65487
H              -0.40413            -4.85951             0.78222
H              -0.38746            -4.87635            -0.77288
H               0.41159             4.90349            -0.77820
H               0.39408             4.92000             0.77705
H               2.29666            -0.58336             5.84358
H              -3.77843             0.11768            -5.87936
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site P protonated
O               4.29287            -4.38591             2.70894
O               2.98059            -0.32845             5.29811
O               5.85451            -2.39327             1.29373
O              -1.48470            -4.46315             2.25252
O               3.86827            -1.58172             2.91473
O               4.24515            -3.88040            -0.07750
O               8.11810            -1.39748            -0.01972
O               2.20770            -3.09572             1.42037
O               0.19521            -4.70643            -0.08046
O               4.74581             0.94031             3.39670
O              -2.33628            -1.98198             3.42028
O               6.14209             0.23086             1.30821
O              -3.01508             0.10597             5.28667
O               1.37965            -0.56794             3.05583
O               5.87471            -2.36902            -1.38895
O              -4.07897            -3.23683             1.97119
O               4.26596            -4.27645            -2.88018
O               6.90498             2.66119             2.57649
O              -0.60102            -1.99054             1.34602
O               3.87931            -1.28119            -0.02879
O              -6.81413            -2.77689             2.41048
O              -4.77850            -1.08295             3.35984
O               2.31241             1.82490             3.49992
O               2.19361            -3.03486            -1.53430
O              -2.41380            -3.23982            -0.08472
O              -1.40451             0.43321             3.07011
O               3.26929             0.79717             1.28557
O              -1.45671            -4.35616            -2.45411
O               6.16813             0.27515            -1.23743
O               1.42877            -0.49578             0.01618
O               4.08585             3.12001             2.13656
O              -3.22271            -0.83991             1.25517
O               3.88567            -1.46182            -2.95451
O              -5.46301            -2.34012            -0.08444
O              -0.57454            -1.92400            -1.43418
O               5.45924             2.33941             0.08347
O              -3.88514             1.46181             2.95147
O              -4.07979            -3.12082            -2.13603
O               0.57327             1.92572             1.43682
O               3.22293             0.83901            -1.25568
O              -6.16656            -0.27523             1.23507
O               1.45820             4.35595             2.45499
O              -1.42826             0.49687            -0.01392
O               6.81332             2.77756            -2.40974
O              -3.26572            -0.79786            -1.28590
O               1.40483            -0.43296            -3.06983
O               4.77675             1.08414            -3.36047
O              -6.85898            -2.72249            -2.59868
O               2.41623             3.23760             0.08713
O              -2.19150             3.03631             1.53337
O              -2.30908            -1.82490            -3.50094
O              -3.87919             1.28037             0.02835
O              -4.26372             4.27696             2.87890
O              -5.87633             2.37098             1.38942
O               0.60250             1.98954            -1.34325
O               4.07774             3.23668            -1.97134
O              -6.13337            -0.23213            -1.31063
O               3.01384            -0.10483            -5.28775
O              -4.74478            -0.94277            -3.39746
O              -1.38026             0.56931            -3.05517
O              -8.11664             1.39443             0.01865
O               2.33413             1.98248            -3.42031
O              -0.19427             4.70656             0.07839
O              -4.24482             3.87903             0.07639
O              -2.20787             3.09584            -1.42208
O              -5.85440             2.39183            -1.29398
O              -3.86890             1.58041            -2.91503
O               1.48501             4.46282            -2.25014
O              -2.98033             0.32703            -5.29814
O              -4.29408             4.38414            -2.71088
P               2.91849            -0.04830            -0.00170
P              -2.91758             0.04762             0.00145
Zn              0.86611            -2.63812            -0.03468
Zn             -0.01737            -0.04685             1.69937
Zn              0.01689             0.04616            -1.69975
Zn             -0.86604             2.63860             0.03186
W               3.97369            -3.06481             1.65584
W               2.98428            -0.04823             3.60271
W               6.41285            -1.22353            -0.04555
W              -2.11861            -2.92000             1.79638
W               3.95614            -2.99967            -1.77121
W               5.38418             1.82431             1.89354
W              -3.01544            -0.11363             3.58165
W              -5.43323            -1.93826             1.83907
W              -2.07742            -2.83426            -1.92118
W               2.07618             2.83342             1.92102
W               5.43351             1.93716            -1.83821
W              -5.38489            -1.82641            -1.89369
W               3.01568             0.11343            -3.58253
W              -3.95371             3.00039             1.76982
W              -6.41099             1.22476             0.04801
W               2.11988             2.91915            -1.79671
W              -2.98378             0.04596            -3.60286
W              -3.97376             3.06308            -1.65810
H              -0.37569            -4.88553             0.69178
H              -0.36510            -4.86625            -0.86303
H               0.37707             4.88493            -0.69386
H               0.36520             4.86805             0.86108
H              -7.77188            -2.41715            -2.50194
H               6.88190             3.53171             2.99834
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/svp, site Q protonated
O               4.23262            -4.37432             2.78327
O               3.01252            -0.24814             5.28676
O               5.83265            -2.41803             1.30480
O              -1.50170            -4.40762             2.34036
O               3.86214            -1.56456             2.91527
O               4.19212            -3.90175            -0.00944
O               8.19289            -1.41949            -0.00279
O               2.15160            -3.09665             1.47549
O               0.14918            -4.71327            -0.01238
O               4.77417             0.96031             3.37512
O              -2.34793            -1.90580             3.46232
O               6.14893             0.16294             1.26133
O              -3.01536             0.22096             5.28738
O               1.39964            -0.50787             3.05957
O               5.83296            -2.41132            -1.31560
O              -4.10536            -3.18466             2.05248
O               4.23300            -4.36039            -2.80421
O               6.83710             2.65351             2.50193
O              -0.61224            -1.95494             1.38942
O               3.90093            -1.28414            -0.00321
O              -6.83767            -2.66708             2.48640
O              -4.77531            -0.97773             3.36844
O               2.34705             1.88824             3.47236
O               2.15187            -3.08854            -1.49112
O              -2.44110            -3.22994            -0.00850
O              -1.40075             0.49288             3.06285
O               3.22414             0.79752             1.27337
O              -1.50157            -4.39587            -2.36303
O               6.14946             0.16949            -1.25846
O               1.42944            -0.53625            -0.00185
O               4.10497             3.17384             2.06959
O              -3.22502            -0.80367             1.26898
O               3.86341            -1.54988            -2.92241
O              -5.52871            -2.29844            -0.00661
O              -0.61208            -1.94812            -1.39987
O               5.52868             2.29828             0.00670
O              -3.86333             1.54960             2.92241
O              -4.10502            -3.17381            -2.06966
O               0.61209             1.94809             1.39948
O               3.22552             0.80458            -1.26885
O              -6.14949            -0.16971             1.25870
O               1.50147             4.39586             2.36266
O              -1.42950             0.53630             0.00107
O               6.83771             2.66679            -2.48628
O              -3.22490            -0.79814            -1.27326
O               1.40076            -0.49303            -3.06318
O               4.77539             0.97738            -3.36828
O              -6.83717            -2.65355            -2.50185
O               2.44109             3.22986             0.00820
O              -2.15184             3.08839             1.49090
O              -2.34721            -1.88822            -3.47260
O              -3.90087             1.28438             0.00248
O              -4.23283             4.36012             2.80436
O              -5.83293             2.41119             1.31583
O               0.61214             1.95488            -1.38983
O               4.10541             3.18434            -2.05252
O              -6.14898            -0.16306            -1.26110
O               3.01571            -0.22125            -5.28746
O              -4.77429            -0.96024            -3.37495
O              -1.39972             0.50787            -3.05982
O              -8.19292             1.41934             0.00316
O               2.34811             1.90558            -3.46252
O              -0.14921             4.71329             0.01201
O              -4.19222             3.90163             0.00954
O              -2.15172             3.09686            -1.47571
O              -5.83274             2.41782            -1.30457
O              -3.86227             1.56463            -2.91526
O               1.50184             4.40745            -2.34077
O              -3.01289             0.24824            -5.28681
O              -4.23304             4.37434            -2.78312
P               2.90886            -0.05696            -0.00030
P              -2.90893             0.05709            -0.00024
Zn              0.81501            -2.64584            -0.00645
Zn             -0.00102            -0.00372             1.70984
Zn              0.00102             0.00362            -1.71020
Zn             -0.81505             2.64579             0.00612
W               3.90973            -3.07026             1.71192
W               3.01444             0.01685             3.58804
W               6.33668            -1.23205            -0.00241
W              -2.12959            -2.87152             1.85273
W               3.91005            -3.06164            -1.72646
W               5.43973             1.88034             1.88060
W              -3.01589            -0.03515             3.58731
W              -5.44019            -1.89067             1.86935
W              -2.12948            -2.86216            -1.86789
W               2.12945             2.86216             1.86761
W               5.44022             1.89042            -1.86923
W              -5.43980            -1.88040            -1.88049
W               3.01600             0.03485            -3.58738
W              -3.91001             3.06140             1.72653
W              -6.33671             1.23190             0.00266
W               2.12957             2.87133            -1.85300
W              -3.01458            -0.01677            -3.58808
W              -3.90988             3.07030            -1.71184
H              -0.41806            -4.87889             0.76520
H              -0.41793            -4.87473            -0.79095
H               0.41772             4.87902            -0.76576
H               0.41823             4.87460             0.79039
H               8.64083            -2.27684            -0.00305
H              -8.64086             2.27669             0.00262
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/svp, site I protonated
O             4.27141          -4.35409           2.74193
O             2.94565          -0.23733           5.29437
O             5.80907          -2.52601           1.28937
O            -1.49461          -4.40373           2.34108
O             3.86013          -1.57893           2.93901
O             3.87155          -3.83059          -0.00707
O             8.11699          -1.43853           0.00092
O             2.05645          -2.86401           1.60430
O             0.21842          -4.71425          -0.01133
O             4.75115           0.91619           3.37809
O            -2.30461          -1.86802           3.46955
O             6.18717           0.12011           1.30855
O            -2.94584           0.21033           5.29315
O             1.42152          -0.62725           2.99180
O             5.81039          -2.52080          -1.29463
O            -4.08556          -3.14988           2.07056
O             4.27466          -4.33939          -2.75999
O             6.79692           2.64488           2.51112
O            -0.60451          -1.95772           1.39281
O             3.88531          -1.26086          -0.00164
O            -6.79905          -2.65460           2.49532
O            -4.75372          -0.93006           3.37041
O             2.30255           1.85145           3.48001
O             2.05861          -2.85731          -1.61427
O            -2.42580          -3.24327          -0.00920
O            -1.42428           0.61523           2.99097
O             3.20499           0.80517           1.27629
O            -1.49178          -4.39201          -2.36598
O             6.18821           0.12489          -1.30320
O             1.40657          -0.51299          -0.00022
O             4.08392           3.14145           2.08678
O            -3.20632          -0.81199           1.26950
O             3.86222          -1.56550          -2.94384
O            -5.50676          -2.20769          -0.00707
O            -0.60262          -1.95236          -1.40135
O             5.50691           2.20696           0.00626
O            -3.86234           1.56434           2.94319
O            -4.08378          -3.14226          -2.08754
O             0.60262           1.95152           1.40105
O             3.20561           0.81143          -1.26956
O            -6.18836          -0.12580           1.30243
O             1.49203           4.39110           2.36548
O            -1.40653           0.51186           0.00005
O             6.79898           2.65368          -2.49619
O            -3.20480          -0.80663          -1.27633
O             1.42430          -0.61629          -2.99125
O             4.75355           0.92905          -3.37111
O            -6.79682          -2.64579          -2.51185
O             2.42583           3.24210           0.00862
O            -2.05868           2.85616           1.61376
O            -2.30228          -1.85236          -3.48055
O            -3.88494           1.26006           0.00062
O            -4.27465           4.33829           2.75937
O            -5.81049           2.51986           1.29392
O             0.60441           1.95665          -1.39316
O             4.08548           3.14897          -2.07138
O            -6.18706          -0.12089          -1.30935
O             2.94556          -0.21139          -5.29367
O            -4.75102          -0.91704          -3.37883
O            -1.42151           0.62646          -2.99221
O            -8.11706           1.43765          -0.00180
O             2.30438           1.86697          -3.47006
O            -0.21832           4.71327           0.01113
O            -3.87143           3.82948           0.00649
O            -2.05620           2.86300          -1.60492
O            -5.80898           2.52522          -1.29010
O            -3.86003           1.57784          -2.93946
O             1.49442           4.40266          -2.34149
O            -2.94538           0.23630          -5.29500
O            -4.27101           4.35307          -2.74261
P             2.89256          -0.04902           0.00109
P            -2.89256           0.04795          -0.00138
Zn            0.81303          -2.68066          -0.00547
Zn            0.00037          -0.00342           1.69084
Zn           -0.00047           0.00253          -1.69133
Zn           -0.81287           2.67978           0.00513
W             4.05016          -3.00444           1.72560
W             2.98126           0.04543           3.60911
W             6.43396          -1.17410           0.00067
W            -2.12084          -2.88079           1.84322
W             4.05199          -2.99398          -1.73836
W             5.42015           1.85261           1.89162
W            -2.98096          -0.06594           3.60678
W            -5.42197          -1.85978           1.87980
W            -2.11846          -2.87123          -1.86236
W             2.11863           2.87024           1.86196
W             5.42191           1.85894          -1.88053
W            -5.42006          -1.85349          -1.89234
W             2.98091           0.06495          -3.60730
W            -4.05202           2.99288           1.73773
W            -6.43402           1.17323          -0.00141
W             2.12073           2.87973          -1.84369
W            -2.98110          -0.04650          -3.60973
W            -4.05006           3.00343          -1.72622
H            -0.32385          -4.94398           0.76648
H            -0.32194          -4.94003          -0.79158
H             0.32399           4.94292          -0.76668
H             0.32207           4.93899           0.79138
H            -1.68935           2.19087           2.24653
H             1.68932          -2.19190          -2.24691
H            -1.68754           2.20055          -2.24071
H             1.68734          -2.20171           2.23995
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/svp, site J protonated
O             4.21981          -4.37711           2.77357
O             3.08084          -0.22771           5.31116
O             5.80667          -2.42838           1.33558
O            -1.47562          -4.35066           2.36382
O             3.87581          -1.55757           2.96465
O             4.12263          -3.90634          -0.00650
O             8.06856          -1.45791           0.00265
O             2.14826          -2.95927           1.55017
O             0.23438          -4.68567          -0.01151
O             4.79570           0.96092           3.43800
O            -2.24453          -1.74784           3.44545
O             6.13400           0.22216           1.27145
O            -3.08101           0.19679           5.30838
O             1.44412          -0.72324           2.95387
O             5.80849          -2.42108          -1.33834
O            -4.03994          -3.11209           2.11801
O             4.22336          -4.36203          -2.78878
O             6.82383           2.69000           2.49240
O            -0.58141          -1.93288           1.37634
O             3.86929          -1.30568           0.00050
O            -6.82017          -2.70490           2.46838
O            -4.79312          -0.98101           3.42619
O             2.24715           1.72773           3.45811
O             2.15026          -2.95099          -1.56068
O            -2.41333          -3.22125          -0.00912
O            -1.44112           0.70608           2.95589
O             3.24467           0.78836           1.27366
O            -1.47282          -4.33669          -2.38772
O             6.13554           0.22911          -1.25881
O             1.42483          -0.51258           0.00098
O             4.04406           3.09940           2.14061
O            -3.23899          -0.79576           1.26536
O             3.87981          -1.54119          -2.96478
O            -5.50739          -2.40026          -0.00847
O            -0.57969          -1.92483          -1.38518
O             5.51429           2.39974           0.01206
O            -3.87262           1.54028           2.96833
O            -4.03740          -3.09992          -2.13729
O             0.58635           1.92446           1.38843
O             3.24644           0.79550          -1.26193
O            -6.12901          -0.22990           1.26242
O             1.47944           4.33657           2.39030
O            -1.41802           0.51198           0.00204
O             6.82711           2.70416          -2.46457
O            -3.23832          -0.78897          -1.27029
O             1.44823          -0.70680          -2.95256
O             4.80021           0.98034          -3.42279
O            -6.81718          -2.69055          -2.48854
O             2.42008           3.22057           0.01209
O            -2.14322           2.95007           1.56377
O            -2.24067          -1.72784          -3.45481
O            -3.86261           1.30511           0.00300
O            -4.21596           4.36098           2.79262
O            -5.80152           2.42034           1.34204
O             0.58804           1.93209          -1.37331
O             4.04681           3.11129          -2.11468
O            -6.12750          -0.22266          -1.26790
O             3.08862          -0.19809          -5.30495
O            -4.78927          -0.96147          -3.43450
O            -1.43787           0.72309          -2.95092
O            -8.06180           1.45737           0.00136
O             2.25152           1.74681          -3.44223
O            -0.22759           4.68528           0.01411
O            -4.11582           3.90573           0.01020
O            -2.14178           2.95849          -1.54710
O            -5.80014           2.42786          -1.33188
O            -3.86966           1.55714          -2.96116
O             1.48253           4.34960          -2.36109
O            -3.07491           0.22756          -5.30793
O            -4.21368           4.37672          -2.76972
P             2.91604          -0.06832           0.00324
P            -2.90922           0.06779          -0.00009
Zn            0.86523          -2.64955          -0.00558
Zn            0.00226          -0.00521           1.69151
Zn            0.00435           0.00456          -1.68975
Zn           -0.85833           2.64916           0.00794
W             3.94567          -3.06350           1.71363
W             3.16054           0.05501           3.63289
W             6.37545          -1.24847           0.00217
W            -2.10488          -2.83978           1.83951
W             3.94793          -3.05423          -1.72203
W             5.46542           1.88660           1.85100
W            -3.15842          -0.07611           3.62839
W            -5.46100          -1.89783           1.83320
W            -2.10269          -2.82894          -1.85529
W             2.10924           2.82868           1.85817
W             5.46788           1.89721          -1.82938
W            -5.45876          -1.88708          -1.84724
W             3.16590           0.07509          -3.62500
W            -3.94080           3.05324           1.72573
W            -6.36872           1.24784           0.00165
W             2.11169           2.83875          -1.83664
W            -3.15446          -0.05511          -3.62965
W            -3.93936           3.06310          -1.70984
H            -0.30578          -4.91662           0.76604
H            -0.30435          -4.91251          -0.79124
H             0.31265           4.91610          -0.76343
H             0.31113           4.91214           0.79384
H             1.56394          -1.62879          -2.61648
H            -1.55405           1.64303          -2.60922
H             1.56022          -1.64334           2.61272
H            -1.55681           1.62809           2.61983
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/svp, site K protonated
O               4.25559            -4.33893             2.78581
O               2.96876            -0.21562             5.25606
O               5.83887            -2.40935             1.33158
O              -1.64964            -4.49486             2.36809
O               3.88028            -1.51727             2.92397
O               4.18905            -3.87015            -0.00943
O               8.14058            -1.54284            -0.00292
O               2.16573            -3.05888             1.50862
O               0.15565            -4.79780            -0.01212
O               4.72309             1.04592             3.35048
O              -2.29297            -1.94691             3.42909
O               6.23651             0.20206             1.27360
O              -2.97088             0.18863             5.25639
O               1.38216            -0.50767             3.01498
O               5.83918            -2.40232            -1.34228
O              -4.12637            -3.25662             1.99540
O               4.25654            -4.32463            -2.80691
O               6.88490             2.63385             2.49398
O              -0.41108            -2.09666             1.53690
O               3.81258            -1.26288            -0.00267
O              -6.88577            -2.64676             2.47861
O              -4.72424            -1.06326             3.34384
O               2.29200             1.92943             3.43979
O               2.16601            -3.05147            -1.52407
O              -2.23984            -3.10481            -0.00824
O              -1.38347             0.49233             3.01749
O               3.17680             0.83416             1.27525
O              -1.64858            -4.48252            -2.39146
O               6.23731             0.20875            -1.27069
O               1.35707            -0.43954            -0.00102
O               4.12580             3.24627             2.01319
O              -3.17749            -0.84040             1.27037
O               3.88116            -1.50233            -2.93071
O              -5.49357            -2.31834            -0.00664
O              -0.41069            -2.08866            -1.54790
O               5.49355             2.31805             0.00670
O              -3.88133             1.50229             2.93050
O              -4.12578            -3.24633            -2.01300
O               0.41113             2.08839             1.54758
O               3.17725             0.84053            -1.27049
O              -6.23691            -0.20878             1.27074
O               1.64849             4.48236             2.39147
O              -1.35747             0.43951             0.00090
O               6.88579             2.64670            -2.47863
O              -3.17723            -0.83398            -1.27565
O               1.38329            -0.49232            -3.01710
O               4.72439             1.06303            -3.34387
O              -6.88522            -2.63400            -2.49380
O               2.24018             3.10504             0.00818
O              -2.16581             3.05100             1.52398
O              -2.29219            -1.92949            -3.43981
O              -3.81287             1.26287             0.00270
O              -4.25608             4.32479             2.80668
O              -5.83913             2.40253             1.34224
O               0.41167             2.09616            -1.53706
O               4.12666             3.25655            -1.99549
O              -6.23623            -0.20222            -1.27342
O               2.97038            -0.18831            -5.25627
O              -4.72331            -1.04622            -3.35043
O              -1.38262             0.50758            -3.01561
O              -8.14036             1.54267             0.00296
O               2.29312             1.94706            -3.42926
O              -0.15591             4.79732             0.01194
O              -4.18868             3.87007             0.00924
O              -2.16551             3.05826            -1.50902
O              -5.83882             2.40936            -1.33164
O              -3.88061             1.51713            -2.92409
O               1.64983             4.49480            -2.36810
O              -2.96951             0.21541            -5.25640
O              -4.25521             4.33894            -2.78595
P               2.86652            -0.02481             0.00019
P              -2.86708             0.02472            -0.00045
Zn              0.86582            -2.78982            -0.00708
Zn             -0.00096            -0.00414             1.63812
Zn             -0.00044             0.00409            -1.63833
Zn             -0.86570             2.78917             0.00691
W               3.94219            -3.04335             1.71275
W               2.99435             0.02048             3.56086
W               6.45231            -1.29423            -0.00243
W              -2.30885            -2.98361             1.89850
W               3.94256            -3.03456            -1.72740
W               5.53104             1.81612             1.85830
W              -2.99580            -0.03880             3.56001
W              -5.53174            -1.82579             1.84749
W              -2.30829            -2.97383            -1.91443
W               2.30836             2.97376             1.91440
W               5.53182             1.82561            -1.84753
W              -5.53125            -1.81637            -1.85824
W               2.99553             0.03883            -3.55983
W              -3.94237             3.03458             1.72730
W              -6.45207             1.29429             0.00243
W               2.30918             2.98361            -1.89853
W              -2.99484            -0.02067            -3.56121
W              -3.94204             3.04326            -1.71296
H              -0.39814            -5.00615             0.76145
H              -0.39763            -5.00241            -0.78705
H               0.39785             5.00596            -0.76156
H               0.39730             5.00211             0.78687
H              -0.19461             2.26243            -2.28458
H               0.19526            -2.26179             2.28463
H              -0.19540             2.25079             2.29576
H               0.19595            -2.25055            -2.29610
98
[Zn4(H2O)2(PW9O34)2]^10-, pbe0/tzvp
O               4.27566            -4.33176             2.78734
O               3.03677            -0.21442             5.27965
O               5.83403            -2.40353             1.33397
O              -1.54209            -4.41080             2.35445
O               3.87006            -1.53851             2.92581
O               4.21547            -3.90289            -0.00296
O               8.10858            -1.45097             0.00037
O               2.17995            -3.08163             1.47834
O               0.15345            -4.74718            -0.00443
O               4.77480             0.97550             3.36946
O              -2.35059            -1.90878             3.46869
O               6.18395             0.20652             1.27532
O              -3.03988             0.20425             5.27894
O               1.39878            -0.49529             3.07296
O               5.83457            -2.40082            -1.33620
O              -4.10534            -3.16816             2.03771
O               4.27673            -4.32650            -2.79394
O               6.83800             2.67667             2.50185
O              -0.60999            -1.97650             1.40719
O               3.83583            -1.28298            -0.00048
O              -6.83912            -2.68170             2.49360
O              -4.77652            -0.98194             3.36538
O               2.34889             1.90232             3.47327
O               2.18044            -3.07865            -1.48366
O              -2.44037            -3.24288            -0.00356
O              -1.40021             0.48982             3.07408
O               3.20523             0.78511             1.25413
O              -1.54088            -4.40648            -2.36323
O               6.18487             0.20914            -1.27206
O               1.41851            -0.50910            -0.00043
O               4.10444             3.16425             2.04559
O              -3.20557            -0.78741             1.25148
O               3.87133            -1.53294            -2.92724
O              -5.54264            -2.33229            -0.00349
O              -0.60941            -1.97393            -1.41109
O               5.54271             2.33222             0.00350
O              -3.87142             1.53298             2.92720
O              -4.10440            -3.16432            -2.04560
O               0.60934             1.97400             1.41116
O               3.20575             0.78738            -1.25150
O              -6.18480            -0.20921             1.27206
O               1.54092             4.40646             2.36324
O              -1.41838             0.50932             0.00061
O               6.83912             2.68166            -2.49365
O              -3.20458            -0.78477            -1.25421
O               1.40010            -0.48978            -3.07408
O               4.77649             0.98191            -3.36536
O              -6.83792            -2.67676            -2.50185
O               2.44038             3.24282             0.00363
O              -2.18053             3.07881             1.48368
O              -2.34887            -1.90229            -3.47317
O              -3.83577             1.28309             0.00051
O              -4.27687             4.32657             2.79387
O              -5.83460             2.40073             1.33616
O               0.60994             1.97663            -1.40711
O               4.10538             3.16813            -2.03763
O              -6.18394            -0.20664            -1.27530
O               3.03974            -0.20410            -5.27894
O              -4.77483            -0.97551            -3.36952
O              -1.39875             0.49536            -3.07291
O              -8.10853             1.45084            -0.00042
O               2.35057             1.90881            -3.46855
O              -0.15364             4.74652             0.00460
O              -4.21558             3.90291             0.00291
O              -2.17994             3.08176            -1.47836
O              -5.83401             2.40343            -1.33405
O              -3.86997             1.53853            -2.92587
O               1.54207             4.41085            -2.35429
O              -3.03671             0.21431            -5.27968
O              -4.27573             4.33179            -2.78737
P               2.88887            -0.06325             0.00046
P              -2.88870             0.06342            -0.00036
Zn              0.85266            -2.62231            -0.00215
Zn             -0.00084            -0.00128             1.71321
Zn              0.00077             0.00136            -1.71311
Zn             -0.85267             2.62246             0.00217
W               3.94825            -3.03351             1.70031
W               3.02062             0.03814             3.57377
W               6.40351            -1.22708             0.00017
W              -2.14788            -2.86524             1.85112
W               3.94878            -3.03031            -1.70461
W               5.46129             1.86934             1.86339
W              -3.02242            -0.04488             3.57260
W              -5.46220            -1.87302             1.85735
W              -2.14704            -2.86189            -1.85735
W               2.14705             2.86182             1.85745
W               5.46222             1.87298            -1.85737
W              -5.46123            -1.86941            -1.86342
W               3.02231             0.04492            -3.57258
W              -3.94886             3.03037             1.70457
W              -6.40346             1.22701            -0.00019
W               2.14789             2.86530            -1.85099
W              -3.02054            -0.03816            -3.57380
W              -3.94820             3.03353            -1.70040
H              -0.42713            -4.84107             0.77160
H              -0.42685            -4.83957            -0.78087
H               0.42699             4.84067            -0.77137
H               0.42655             4.83914             0.78110
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site A protonated
O               4.25901            -4.33047             2.79533
O               3.05059            -0.24593             5.28620
O               5.81895            -2.39398             1.31428
O              -1.49957            -4.46008             2.28951
O               3.88169            -1.54031             2.92600
O               4.21602            -3.92529             0.00650
O               8.06693            -1.42301            -0.03235
O               2.17921            -3.07012             1.47011
O               0.23111            -4.74286            -0.04871
O               4.74835             0.99540             3.34449
O              -2.26474            -1.94628             3.60356
O               6.13251             0.23791             1.20970
O              -2.99933             0.30749             5.29855
O               1.40796            -0.49488             3.07719
O               5.80992            -2.40662            -1.36059
O              -4.00474            -3.15669             2.12938
O               4.27369            -4.41596            -2.76261
O               6.78040             2.69864             2.42225
O              -0.62522            -1.96925             1.45162
O               3.82664            -1.26404            -0.02305
O              -6.75834            -2.66945             2.53353
O              -4.68101            -0.98082             3.42452
O               2.31927             1.89707             3.51969
O               2.18804            -3.09374            -1.50410
O              -2.39573            -3.33148            -0.04367
O              -1.39793             0.45369             3.05777
O               3.18397             0.80386             1.23709
O              -1.48138            -4.39067            -2.46657
O               6.12514             0.21118            -1.33305
O               1.40538            -0.50994            -0.00404
O               4.04549             3.18246             2.03332
O              -3.17138            -0.80580             1.27312
O               3.87227            -1.61271            -2.97929
O              -5.42931            -2.34838             0.05910
O              -0.60222            -1.98391            -1.39730
O               5.42891             2.34972            -0.05835
O              -3.87290             1.61420             2.98053
O              -4.04599            -3.18117            -2.03257
O               0.60177             1.98516             1.39792
O               3.17113             0.80721            -1.27237
O              -6.12543            -0.20980             1.33393
O               1.48100             4.39196             2.46710
O              -1.40589             0.51144             0.00476
O               6.75791             2.67075            -2.53285
O              -3.18444            -0.80253            -1.23630
O               1.39731            -0.45223            -3.05713
O               4.68065             0.98213            -3.42371
O              -6.78087            -2.69725            -2.42158
O               2.39531             3.33276             0.04430
O              -2.18865             3.09514             1.50503
O              -2.31984            -1.89579            -3.51899
O              -3.82705             1.26535             0.02399
O              -4.27428             4.41745             2.76355
O              -5.81036             2.40794             1.36142
O               0.62488             1.97068            -1.45109
O               4.00440             3.15805            -2.12857
O              -6.13281            -0.23663            -1.20882
O               2.99902            -0.30645            -5.29762
O              -4.74887            -0.99403            -3.34383
O              -1.40825             0.49610            -3.07638
O              -8.06735             1.42423             0.03316
O               2.26454             1.94774            -3.60286
O              -0.23151             4.74420             0.04942
O              -4.21649             3.92656            -0.00556
O              -2.17955             3.07159            -1.46939
O              -5.81941             2.39530            -1.31346
O              -3.88202             1.54163            -2.92498
O               1.49922             4.46155            -2.28883
O              -3.05096             0.24747            -5.28535
O              -4.25948             4.33191            -2.79442
P               2.87416            -0.05139            -0.01347
P              -2.87459             0.05276             0.01422
Zn              0.87310            -2.63160            -0.02369
Zn              0.01785            -0.00459             1.71107
Zn             -0.01825             0.00603            -1.70983
Zn             -0.87385             2.63283             0.02468
W               3.94334            -3.03832             1.70805
W               3.03118             0.01349             3.58786
W               6.36470            -1.22714            -0.02505
W              -2.12615            -2.95310             1.72706
W               3.95716            -3.10711            -1.69582
W               5.40147             1.87974             1.82208
W              -3.04156             0.07703             3.59658
W              -5.40286            -1.84826             1.88623
W              -2.10830            -2.86700            -1.95595
W               2.10790             2.86826             1.95658
W               5.40244             1.84950            -1.88561
W              -5.40188            -1.87840            -1.82149
W               3.04104            -0.07574            -3.59564
W              -3.95775             3.10844             1.69697
W              -6.36510             1.22844             0.02582
W               2.12577             2.95452            -1.72648
W              -3.03153            -0.01199            -3.58700
W              -3.94372             3.03981            -1.70708
H              -0.32761            -4.92372             0.72568
H              -0.33283            -4.88277            -0.82732
H               0.32716             4.92495            -0.72503
H               0.33253             4.88401             0.82795
H              -2.91887            -2.45750             4.09787
H               2.91905             2.45877            -4.09691
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site B protonated
O               4.20907            -4.32363             2.83949
O               3.00305            -0.20357             5.28759
O               5.77709            -2.45650             1.30199
O              -1.50291            -4.44597             2.31126
O               3.84161            -1.54262             2.94281
O               4.15597            -3.98527             0.02189
O               8.04728            -1.48407            -0.02679
O               2.15565            -3.08026             1.46220
O               0.21623            -4.72836            -0.06613
O               4.75511             0.96005             3.35251
O              -2.25890            -1.94367             3.51457
O               6.14681             0.17201             1.24091
O              -2.89362             0.12038             5.33669
O               1.37213            -0.47859             3.07615
O               5.77304            -2.44149            -1.37019
O              -4.05626            -3.13701             2.10038
O               4.21896            -4.42679            -2.75002
O               6.81664             2.63960             2.45572
O              -0.61133            -1.97167             1.41571
O               3.81790            -1.28945            -0.00848
O              -6.79203            -2.62420             2.51379
O              -4.71911            -0.93536             3.40545
O               2.34255             1.91431             3.48679
O               2.17282            -3.00787            -1.54601
O              -2.43356            -3.28347            -0.00490
O              -1.43782             0.58116             3.03480
O               3.19249             0.78378             1.24095
O              -1.53453            -4.40992            -2.38762
O               6.10793             0.14657            -1.32364
O               1.40285            -0.50825            -0.00464
O               4.09504             3.15913             2.02696
O              -3.18353            -0.79363             1.26310
O               3.97989            -1.50010            -2.96175
O              -5.48897            -2.28830             0.03444
O              -0.62204            -1.98321            -1.39907
O               5.48894             2.28838            -0.03445
O              -3.97983             1.50043             2.96192
O              -4.09497            -3.15910            -2.02683
O               0.62203             1.98311             1.39925
O               3.18263             0.79311            -1.26318
O              -6.10812            -0.14643             1.32347
O               1.53451             4.40977             2.38789
O              -1.40236             0.50766             0.00566
O               6.79207             2.62438            -2.51373
O              -3.19193            -0.78329            -1.24115
O               1.43799            -0.58113            -3.03471
O               4.71910             0.93584            -3.40563
O              -6.81657            -2.63957            -2.45573
O               2.43359             3.28339             0.00509
O              -2.17283             3.00778             1.54588
O              -2.34237            -1.91452            -3.48685
O              -3.81646             1.28982             0.00864
O              -4.21872             4.42703             2.74976
O              -5.77317             2.44167             1.37009
O               0.61143             1.97177            -1.41549
O               4.05630             3.13756            -2.10042
O              -6.14683            -0.17199            -1.24098
O               2.89350            -0.12022            -5.33669
O              -4.75505            -0.96026            -3.35271
O              -1.37209             0.47856            -3.07624
O              -8.04742             1.48425             0.02661
O               2.25882             1.94390            -3.51450
O              -0.21619             4.72816             0.06634
O              -4.15605             3.98514            -0.02211
O              -2.15572             3.07978            -1.46200
O              -5.77726             2.45649            -1.30222
O              -3.84160             1.54217            -2.94268
O               1.50289             4.44619            -2.31100
O              -3.00292             0.20333            -5.28772
O              -4.20867             4.32338            -2.83970
P               2.87566            -0.06480            -0.01264
P              -2.87523             0.06446             0.01305
Zn              0.84863            -2.62192            -0.02582
Zn             -0.00779             0.01259             1.69935
Zn              0.00769            -0.01255            -1.69914
Zn             -0.84827             2.62190             0.02573
W               3.90941            -3.02772             1.75383
W               2.99096             0.04869             3.58895
W               6.35017            -1.25351            -0.01163
W              -2.12296            -2.91670             1.80544
W               3.93727            -3.15778            -1.62727
W               5.42887             1.84398             1.84467
W              -2.90849            -0.18978             3.64840
W              -5.41287            -1.83533             1.87559
W              -2.14348            -2.87431            -1.88404
W               2.14347             2.87422             1.88416
W               5.41280             1.83557            -1.87572
W              -5.42885            -1.84386            -1.84469
W               2.90847             0.18998            -3.64841
W              -3.93724             3.15784             1.62716
W              -6.35028             1.25375             0.01154
W               2.12309             2.91692            -1.80537
W              -2.99079            -0.04902            -3.58911
W              -3.90941             3.02744            -1.75398
H              -0.33719            -4.89623             0.71519
H              -0.36194            -4.86128            -0.83756
H               0.33742             4.89614            -0.71483
H               0.36171             4.86133             0.83794
H              -4.90108             1.20110             2.92202
H               4.90116            -1.20083            -2.92197
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site C protonated
O               4.25244            -4.31626             2.78801
O               3.09038            -0.16354             5.24605
O               5.86422            -2.41206             1.35616
O              -1.45395            -4.37782             2.37294
O               3.88529            -1.50951             2.89250
O               4.23738            -3.87565            -0.00799
O               8.16280            -1.51336             0.07234
O               2.18083            -3.06745             1.46139
O               0.20258            -4.72748            -0.02817
O               4.81560             1.00704             3.30279
O              -2.37547            -1.94120             3.46597
O               6.20500             0.23162             1.18934
O              -3.04803             0.19628             5.27140
O               1.41838            -0.45072             3.07178
O               5.87983            -2.38080            -1.32560
O              -4.16195            -3.28318             2.04441
O               4.33392            -4.28794            -2.80210
O               6.85079             2.70922             2.40715
O              -0.54255            -1.95638             1.41682
O               3.85581            -1.26062            -0.02446
O              -6.95488            -2.60949             2.54255
O              -4.77455            -1.06392             3.38701
O               2.39533             1.94540             3.42948
O               2.21973            -3.05252            -1.52425
O              -2.45845            -3.23953             0.06021
O              -1.40279             0.46598             3.07987
O               3.21270             0.80519             1.21857
O              -1.58190            -4.43277            -2.30907
O               6.33994             0.17630            -1.34854
O               1.42968            -0.50014            -0.02631
O               4.12997             3.19354             1.95503
O              -3.21325            -0.80475             1.28238
O               3.92034            -1.48159            -2.92122
O              -5.53736            -2.33166             0.09848
O              -0.62030            -2.00287            -1.38895
O               5.53471             2.33214            -0.09947
O              -3.92293             1.48201             2.92040
O              -4.13262            -3.19292            -1.95606
O               0.61765             2.00353             1.38807
O               3.21031             0.80634            -1.28259
O              -6.34250            -0.17586             1.34770
O               1.57926             4.43345             2.30801
O              -1.43227             0.50070             0.02540
O               6.95228             2.60987            -2.54351
O              -3.21525            -0.80537            -1.21886
O               1.40015            -0.46546            -3.08065
O               4.77198             1.06429            -3.38799
O              -6.85348            -2.70855            -2.40815
O               2.45587             3.24003            -0.06123
O              -2.22226             3.05297             1.52339
O              -2.39800            -1.94475            -3.43045
O              -3.85841             1.26126             0.02268
O              -4.33642             4.28839             2.80136
O              -5.88243             2.38133             1.32488
O               0.53997             1.95698            -1.41772
O               4.15937             3.28359            -2.04542
O              -6.20759            -0.23101            -1.19016
O               3.04535            -0.19594            -5.27226
O              -4.81828            -1.00633            -3.30370
O              -1.42099             0.45131            -3.07270
O              -8.16541             1.51389            -0.07306
O               2.37289             1.94164            -3.46689
O              -0.20515             4.72806             0.02734
O              -4.23992             3.87621             0.00723
O              -2.18346             3.06794            -1.46228
O              -5.86684             2.41267            -1.35687
O              -3.88796             1.51012            -2.89327
O               1.45139             4.37833            -2.37397
O              -3.09305             0.16428            -5.24696
O              -4.25508             4.31687            -2.78880
P               2.90019            -0.05039            -0.02933
P              -2.90281             0.05102             0.02852
Zn              0.89354            -2.63981            -0.05086
Zn              0.03226             0.04531             1.71400
Zn             -0.03491            -0.04467            -1.71478
Zn             -0.89610             2.64038             0.04991
W               3.94173            -3.02477             1.69790
W               3.05112             0.06879             3.54387
W               6.46689            -1.27448             0.04445
W              -2.04486            -2.83382             1.87147
W               3.99133            -3.00820            -1.70723
W               5.47183             1.89493             1.80236
W              -3.02845            -0.04261             3.56966
W              -5.61876            -1.75610             1.89905
W              -2.17270            -2.88398            -1.82235
W               2.17007             2.88462             1.82141
W               5.61616             1.75647            -1.90001
W              -5.47450            -1.89432            -1.80334
W               3.02583             0.04301            -3.57051
W              -3.99388             3.00868             1.70642
W              -6.46950             1.27504            -0.04518
W               2.04229             2.83436            -1.87246
W              -3.05375            -0.06816            -3.54479
W              -3.94438             3.02537            -1.69872
H              -0.34190            -4.86627             0.76560
H              -0.39159            -4.86363            -0.78734
H               0.33930             4.86693            -0.76644
H               0.38906             4.86416             0.78649
H              -4.32979            -3.82883             1.26425
H               4.32725             3.82926            -1.26529
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site D protonated
O              -4.29671             3.89665             3.32904
O              -3.09260            -0.52108             5.20331
O              -5.86492             2.26392             1.56313
O               1.59749             4.00102             2.99021
O              -3.92799             1.11485             3.04511
O              -4.21527             3.87245             0.49217
O              -8.18110             1.39801             0.26270
O              -2.18483             2.86676             1.88462
O              -0.13122             4.68370             0.71143
O              -4.82160            -1.44488             3.14571
O               2.38462             1.35732             3.72228
O              -6.31811            -0.39616             1.28689
O               3.03071            -1.01236             5.19228
O              -1.44088             0.07638             3.07950
O              -5.90075             2.59854            -1.09659
O               4.14848             2.79520             2.47822
O              -4.15315             4.72314            -2.16947
O              -6.83985            -3.09347             2.05867
O               0.62573             1.74354             1.70716
O              -3.83451             1.30848             0.15830
O               6.85903             2.20979             2.86725
O               4.79739             0.41419             3.47201
O              -2.38940            -2.36442             3.12847
O              -2.06954             3.30968            -1.05057
O               2.46906             3.18301             0.48196
O               1.38604            -0.95009             2.97875
O              -3.23227            -0.93024             1.10382
O               1.53838             4.67748            -1.67776
O              -6.20040             0.06671            -1.28373
O              -1.42172             0.52423             0.06566
O              -4.12624            -3.45042             1.54098
O               3.20934             0.56599             1.36836
O              -3.85947             1.97128            -2.65176
O               5.56847             2.21314             0.33215
O               0.62604             2.13322            -1.09092
O              -5.56902            -2.21267            -0.33182
O               3.85804            -1.97059             2.65239
O               4.12536             3.45066            -1.54080
O              -0.62692            -2.13321             1.09093
O              -3.21089            -0.56532            -1.36838
O               6.19985            -0.06617             1.28414
O              -1.53915            -4.67762             1.67779
O               1.42051            -0.52360            -0.06678
O              -6.85997            -2.20933            -2.86663
O               3.23187             0.93077            -1.10379
O              -1.38746             0.95102            -2.97786
O              -4.79852            -0.41370            -3.47190
O               6.83877             3.09366            -2.05848
O              -2.47014            -3.18274            -0.48180
O               2.06838            -3.30812             1.05066
O               2.38858             2.36461            -3.12859
O               3.83353            -1.30795            -0.15801
O               4.15159            -4.72202             2.16960
O               5.89960            -2.59822             1.09686
O              -0.62678            -1.74298            -1.70680
O              -4.14940            -2.79484            -2.47829
O               6.31737             0.39649            -1.28646
O              -3.03161             1.01301            -5.19168
O               4.82074             1.44495            -3.14540
O               1.44002            -0.07606            -3.08025
O               8.18000            -1.39798            -0.26206
O              -2.38545            -1.35653            -3.72182
O               0.13044            -4.68363            -0.71159
O               4.21403            -3.87160            -0.49201
O               2.18383            -2.86626            -1.88484
O               5.86379            -2.26333            -1.56279
O               3.92684            -1.11451            -3.04506
O              -1.59815            -4.00028            -2.99026
O               3.09227             0.52171            -5.20381
O               4.29619            -3.89639            -3.32884
P              -2.89410             0.09107            -0.00596
P               2.89296            -0.09052             0.00583
Zn             -0.79740             2.60600             0.41094
Zn             -0.00206            -0.24414             1.70482
Zn              0.00130             0.24416            -1.70509
Zn              0.79621            -2.60601            -0.41132
W              -3.94512             2.76509             2.08459
W              -3.05689            -0.53969             3.48516
W              -6.49268             1.12180             0.27085
W               2.17732             2.54526             2.26334
W              -3.81933             3.30086            -1.26422
W              -5.47717            -2.18384             1.56285
W               3.00717            -0.50215             3.55119
W               5.47256             1.52253             2.13456
W               2.15112             3.08585            -1.39999
W              -2.15188            -3.08593             1.40020
W              -5.47333            -1.52212            -2.13416
W               5.47623             2.18404            -1.56245
W              -3.00838             0.50289            -3.55057
W               3.81818            -3.29957             1.26444
W               6.49169            -1.12147            -0.27026
W              -2.17833            -2.54483            -2.26309
W               3.05598             0.54018            -3.48568
W               3.94414            -2.76477            -2.08458
H               0.45011             4.70749             1.49077
H               0.42780             4.92783            -0.04702
H              -0.45126            -4.70716            -1.49066
H              -0.42816            -4.92817             0.04704
H               6.04526            -2.18698             1.95947
H              -6.04497             2.18619            -1.95895
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site E protonated
O               4.17772            -4.36404             2.81653
O               3.04520            -0.21138             5.26965
O               5.85696            -2.47916             1.43095
O              -1.45468            -4.40089             2.34549
O               3.84801            -1.54685             2.91172
O               4.21521            -3.88862             0.02406
O               8.13907            -1.52290             0.14657
O               2.13163            -3.09760             1.48023
O               0.19352            -4.72897            -0.05557
O               4.81348             0.94704             3.34939
O              -2.36094            -1.92155             3.44328
O               6.20875             0.19974             1.22521
O              -3.08738             0.19149             5.24196
O               1.38200            -0.47709             3.08867
O               5.88083            -2.38679            -1.26879
O              -4.08118            -3.27767             2.05608
O               4.33247            -4.28462            -2.77512
O               6.84669             2.66673             2.50304
O              -0.58190            -1.96263             1.39354
O               3.85413            -1.27658             0.02299
O              -6.80063            -2.82786             2.48770
O              -4.81007            -1.03376             3.32869
O               2.39872             1.91120             3.46374
O               2.21439            -3.05003            -1.50364
O              -2.44101            -3.23960             0.00587
O              -1.43867             0.49756             3.05428
O               3.20897             0.78881             1.26124
O              -1.57247            -4.40355            -2.36395
O               6.18538             0.12892            -1.39155
O               1.43389            -0.50771            -0.00581
O               4.14161             3.16382             2.00461
O              -3.22211            -0.80848             1.23720
O               3.95925            -1.47447            -2.86994
O              -5.57687            -2.27717             0.02860
O              -0.60996            -1.98076            -1.42578
O               5.57741             2.27742            -0.02836
O              -3.95871             1.47475             2.87017
O              -4.14107            -3.16357            -2.00439
O               0.61050             1.98102             1.42599
O               3.22254             0.80887            -1.23703
O              -6.18484            -0.12867             1.39178
O               1.57302             4.40380             2.36416
O              -1.43336             0.50801             0.00599
O               6.80118             2.82811            -2.48746
O              -3.20851            -0.78843            -1.26106
O               1.43920            -0.49727            -3.05406
O               4.81061             1.03403            -3.32846
O              -6.84616            -2.66649            -2.50280
O               2.44155             3.23986            -0.00565
O              -2.21384             3.05033             1.50386
O              -2.39819            -1.91096            -3.46353
O              -3.85356             1.27699            -0.02286
O              -4.33194             4.28490             2.77533
O              -5.88029             2.38705             1.26901
O               0.58244             1.96292            -1.39334
O               4.08174             3.27793            -2.05584
O              -6.20821            -0.19950            -1.22498
O               3.08793            -0.19123            -5.24173
O              -4.81295            -0.94680            -3.34916
O              -1.38147             0.47733            -3.08848
O              -8.13853             1.52315            -0.14634
O               2.36149             1.92183            -3.44307
O              -0.19298             4.72926             0.05577
O              -4.21467             3.88888            -0.02385
O              -2.13110             3.09786            -1.48003
O              -5.85642             2.47940            -1.43072
O              -3.84748             1.54708            -2.91150
O               1.45525             4.40117            -2.34527
O              -3.04469             0.21162            -5.26945
O              -4.17720             4.36428            -2.81633
P               2.90395            -0.05824             0.00475
P              -2.90344             0.05861            -0.00457
Zn              0.86188            -2.63305            -0.04341
Zn             -0.00587             0.01271             1.71740
Zn              0.00639            -0.01242            -1.71717
Zn             -0.86135             2.63334             0.04362
W               3.88610            -3.06774             1.72786
W               3.01202             0.03211             3.56942
W               6.43838            -1.32119             0.15512
W              -2.08650            -2.87398             1.84448
W               3.98319            -3.00630            -1.68058
W               5.46516             1.86863             1.88443
W              -3.05004            -0.06252             3.54257
W              -5.41348            -2.03912             1.86930
W              -2.15532            -2.86023            -1.85308
W               2.15586             2.86048             1.85329
W               5.41403             2.03938            -1.86907
W              -5.46462            -1.86839            -1.88420
W               3.05058             0.06280            -3.54234
W              -3.98265             3.00657             1.68079
W              -6.43784             1.32144            -0.15489
W               2.08705             2.87425            -1.84427
W              -3.01149            -0.03187            -3.56922
W              -3.88557             3.06799            -1.72765
H              -0.35119            -4.87761             0.73634
H              -0.39666            -4.86617            -0.81678
H               0.35174             4.87789            -0.73614
H               0.39720             4.86645             0.81698
H              -5.94179             0.41632             2.15442
H               5.94230            -0.41607            -2.15418
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site F protonated
O               4.30862            -4.31635             2.77456
O               2.94523            -0.27745             5.28701
O               5.86211            -2.34801             1.33905
O              -1.56656            -4.38768             2.34902
O               3.86318            -1.52791             2.91348
O               4.26887            -3.87287            -0.00943
O               8.11794            -1.41848            -0.01411
O               2.19558            -3.10296             1.46909
O               0.14059            -4.73385            -0.00389
O               4.77858             0.94065             3.47084
O              -2.33368            -1.86686             3.46930
O               6.18483             0.27592             1.24109
O              -2.92737             0.26986             5.29649
O               1.35673            -0.54753             3.06247
O               5.85756            -2.34601            -1.36109
O              -4.12599            -3.13093             2.07184
O               4.29969            -4.31244            -2.79426
O               6.83901             2.61952             2.61824
O              -0.61692            -1.97590             1.38740
O               3.84660            -1.28577            -0.00675
O              -6.83033            -2.62306             2.63634
O              -4.76693            -0.94560             3.48474
O               2.34515             1.86184             3.46482
O               2.19102            -3.10092            -1.47995
O              -2.51273            -3.21293             0.00159
O              -1.34649             0.54292             3.06695
O               3.21335             0.76779             1.25698
O              -1.57418            -4.38424            -2.35061
O               6.18026             0.27754            -1.26050
O               1.42653            -0.51862            -0.00247
O               4.13281             3.12794             2.06316
O              -3.20933            -0.76951             1.26603
O               3.85356            -1.52385            -2.92800
O              -5.43038            -2.44907             0.00690
O              -0.62158            -1.97383            -1.38856
O               5.43046             2.44905            -0.00696
O              -3.85347             1.52378             2.92788
O              -4.13274            -3.12800            -2.06320
O               0.62167             1.97369             1.38849
O               3.20946             0.76926            -1.26612
O              -6.18019            -0.27755             1.26042
O               1.57420             4.38413             2.35053
O              -1.42646             0.51841             0.00237
O               6.83036             2.62305            -2.63641
O              -3.21362            -0.76785            -1.25705
O               1.34659            -0.54307            -3.06712
O               4.76699             0.94557            -3.48481
O              -6.83893            -2.61955            -2.61828
O               2.51277             3.21284            -0.00166
O              -2.19091             3.10084             1.47983
O              -2.34507            -1.86193            -3.46489
O              -3.84645             1.28565             0.00690
O              -4.29955             4.31238             2.79417
O              -5.85750             2.34601             1.36099
O               0.61699             1.97573            -1.38744
O               4.12600             3.13086            -2.07191
O              -6.18476            -0.27595            -1.24118
O               2.92752            -0.26991            -5.29662
O              -4.77848            -0.94073            -3.47089
O              -1.35665             0.54745            -3.06258
O              -8.11788             1.41846             0.01404
O               2.33371             1.86675            -3.46938
O              -0.14047             4.73366             0.00378
O              -4.26876             3.87280             0.00932
O              -2.19552             3.10281            -1.46921
O              -5.86204             2.34796            -1.33915
O              -3.86311             1.52782            -2.91360
O               1.56655             4.38754            -2.34909
O              -2.94516             0.27733            -5.28711
O              -4.30854             4.31627            -2.77467
P               2.89889            -0.07025            -0.00458
P              -2.89883             0.07007             0.00452
Zn              0.85673            -2.66101            -0.00326
Zn              0.00311            -0.00140             1.67507
Zn             -0.00300             0.00124            -1.67529
Zn             -0.85668             2.66083             0.00310
W               3.95779            -3.02732             1.69352
W               2.95445            -0.00592             3.59115
W               6.41606            -1.22620            -0.01105
W              -2.15416            -2.84037             1.85442
W               3.95244            -3.02487            -1.71033
W               5.46300             1.80109             2.01374
W              -2.94246             0.00076             3.60028
W              -5.45619            -1.80386             2.02861
W              -2.16023            -2.83765            -1.85192
W               2.16029             2.83756             1.85184
W               5.45624             1.80384            -2.02867
W              -5.46292            -1.80112            -2.01378
W               2.94257            -0.00085            -3.60041
W              -3.95233             3.02481             1.71023
W              -6.41601             1.22617             0.01100
W               2.15420             2.84025            -1.85450
W              -2.95437             0.00584            -3.59124
W              -3.95773             3.02724            -1.69363
H              -0.42979            -4.86242             0.77394
H              -0.43190            -4.86110            -0.78039
H               0.42992             4.86223            -0.77403
H               0.43203             4.86089             0.78028
H               4.77069             3.15896            -0.00537
H              -4.77059            -3.15897             0.00532
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site G protonated
O               4.28127            -4.36606             2.76618
O               2.98872            -0.32277             5.29300
O               5.82153            -2.38676             1.33379
O              -1.46021            -4.39215             2.45919
O               3.86673            -1.57264             2.94013
O               4.23101            -3.90773            -0.01352
O               8.07421            -1.40441             0.00190
O               2.18594            -3.10128             1.47347
O               0.16590            -4.74323            -0.02122
O               4.68896             0.98486             3.39127
O              -2.26692            -1.90122             3.55697
O               6.12830             0.23624             1.27796
O              -2.99976             0.27473             5.29002
O               1.38071            -0.51915             3.05065
O               5.82411            -2.37439            -1.34354
O              -4.00380            -3.19299             2.03344
O               4.28660            -4.34128            -2.79682
O               6.74256             2.68807             2.49900
O              -0.61406            -2.00763             1.35712
O               3.81996            -1.26007            -0.00174
O              -6.74751            -2.71077             2.46091
O              -4.69612            -1.01536             3.37272
O               2.25945             1.86901             3.57797
O               2.18892            -3.08702            -1.49749
O              -2.49855            -3.33540            -0.01725
O              -1.38712             0.49184             3.05272
O               3.16521             0.79452             1.26662
O              -1.45488            -4.37028            -2.50038
O               6.13135             0.24786            -1.26305
O               1.39710            -0.51053            -0.00105
O               3.99972             3.17430             2.06996
O              -3.16771            -0.80657             1.25277
O               3.87318            -1.54647            -2.94699
O              -5.38863            -2.36081            -0.01616
O              -0.61125            -1.99517            -1.37564
O               5.38901             2.36042             0.01604
O              -3.87276             1.54606             2.94686
O              -3.99928            -3.17470            -2.07002
O               0.61170             1.99467             1.37561
O               3.16825             0.80620            -1.25249
O              -6.13098            -0.24825             1.26292
O               1.45528             4.36980             2.50033
O              -1.39665             0.50997             0.00096
O               6.74791             2.71038            -2.46104
O              -3.16503            -0.79522            -1.26636
O               1.38756            -0.49229            -3.05281
O               4.69652             1.01497            -3.37286
O              -6.74212            -2.68846            -2.49913
O               2.49900             3.33492             0.01718
O              -2.18845             3.08656             1.49736
O              -2.25898            -1.86949            -3.57806
O              -3.81941             1.25957             0.00188
O              -4.28611             4.34087             2.79666
O              -5.82371             2.37402             1.34341
O               0.61451             2.00714            -1.35713
O               4.00419             3.19261            -2.03357
O              -6.12788            -0.23663            -1.27809
O               3.00014            -0.27514            -5.29015
O              -4.68850            -0.98530            -3.39141
O              -1.38026             0.51866            -3.05072
O              -8.07382             1.40404            -0.00202
O               2.26730             1.90079            -3.55705
O              -0.16545             4.74270             0.02115
O              -4.23055             3.90729             0.01337
O              -2.18553             3.10074            -1.47358
O              -5.82110             2.38635            -1.33393
O              -3.86629             1.57216            -2.94026
O               1.46056             4.39169            -2.45923
O              -2.98821             0.32231            -5.29312
O              -4.28078             4.36560            -2.76635
P               2.86547            -0.04864             0.00277
P              -2.86502             0.04807            -0.00264
Zn              0.87371            -2.66170            -0.01108
Zn             -0.00189            -0.00764             1.68104
Zn              0.00235             0.00711            -1.68110
Zn             -0.87327             2.66114             0.01094
W               3.95230            -3.06601             1.69264
W               3.00220            -0.04332             3.59851
W               6.37155            -1.21499             0.00100
W              -2.08581            -2.85094             2.00485
W               3.95571            -3.05063            -1.71255
W               5.38328             1.85650             1.87325
W              -3.00961             0.01075             3.59304
W              -5.38693            -1.87357             1.84559
W              -2.08148            -2.83298            -2.03414
W               2.08191             2.83252             2.03407
W               5.38733             1.87318            -1.84573
W              -5.38286            -1.85687            -1.87338
W               3.01003            -0.01117            -3.59316
W              -3.95526             3.05022             1.71240
W              -6.37116             1.21461            -0.00111
W               2.08622             2.85049            -2.00492
W              -3.00174             0.04285            -3.59863
W              -3.95188             3.06555            -1.69279
H              -0.39916            -4.88861             0.75504
H              -0.39777            -4.88139            -0.79986
H               0.39961             4.88809            -0.75511
H               0.39820             4.88085             0.79978
H              -3.44123            -3.56170            -0.01930
H               3.44169             3.56117             0.01924
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site H protonated
O              -4.23364             3.01384            -4.19520
O              -2.94157             5.33455             0.03832
O              -5.76333             1.40088            -2.43786
O               1.54059             2.48431            -4.35596
O              -3.83533             3.06801            -1.42903
O              -4.19346             0.12929            -4.03575
O              -8.04437             0.04801            -1.49600
O              -2.20346             1.54356            -3.04207
O              -0.17792             0.15346            -4.75156
O              -4.74133             3.34953             1.06259
O               2.32271             3.54881            -1.82461
O              -6.13717             1.28412             0.17558
O               2.94227             5.32586             0.30398
O              -1.38101             3.09165            -0.39270
O              -5.76280            -1.24083            -2.52301
O               4.09557             2.14661            -3.08193
O              -4.23231            -2.73939            -4.37883
O              -6.81431             2.39999             2.69887
O               0.60542             1.47432            -1.94627
O              -3.82022             0.04179            -1.29400
O               6.81509             2.56731            -2.53940
O               4.74205             3.41025            -0.84622
O              -2.32169             3.42451             2.04848
O              -2.20302            -1.34459            -3.13411
O               2.44434             0.10466            -3.25769
O               1.38250             3.05975             0.58986
O              -3.18868             1.22914             0.81879
O               1.54056            -2.19922            -4.50666
O              -6.13643            -1.29263             0.09244
O              -1.40332             0.01632            -0.51304
O              -4.09485             1.94504             3.21267
O               3.18932             1.27870            -0.73869
O              -3.83766            -2.96984            -1.62225
O               5.50868             0.07167            -2.24715
O               0.60449            -1.34697            -2.03725
O              -5.50869            -0.07161             2.24720
O               3.83760             2.96982             1.62222
O               4.09490            -1.94500            -3.21264
O              -0.60449             1.34691             2.03723
O              -3.18927            -1.27896             0.73857
O               6.13642             1.29269            -0.09240
O              -1.54050             2.19921             4.50667
O               1.40330            -0.01645             0.51300
O              -6.81511            -2.56723             2.53945
O               3.18849            -1.22939            -0.81888
O              -1.38256            -3.05982            -0.58987
O              -4.74212            -3.41020             0.84623
O               6.81436            -2.39991            -2.69884
O              -2.44433            -0.10465             3.25767
O               2.20301             1.34455             3.13408
O               2.32177            -3.42450            -2.04848
O               3.82026            -0.04201             1.29387
O               4.23224             2.73940             4.37880
O               5.76279             1.24087             2.52305
O              -0.60545            -1.47436             1.94625
O              -4.09559            -2.14658             3.08196
O               6.13719            -1.28407            -0.17554
O              -2.94239            -5.32588            -0.30394
O               4.74138            -3.34949            -1.06256
O               1.38103            -3.09170             0.39266
O               8.04439            -0.04794             1.49603
O              -2.32278            -3.54880             1.82460
O               0.17797            -0.15349             4.75152
O               4.19344            -0.12928             4.03574
O               2.20347            -1.54360             3.04205
O               5.76335            -1.40084             2.43789
O               3.83536            -3.06803             1.42904
O              -1.54061            -2.48431             4.35594
O               2.94164            -5.33457            -0.03834
O               4.23369            -3.01383             4.19522
P              -2.87561             0.00206            -0.06649
P               2.87559            -0.00227             0.06641
Zn             -0.84233             0.08518            -2.65019
Zn              0.00070             1.69537             0.05447
Zn             -0.00073            -1.69543            -0.05450
Zn              0.84234            -0.08521             2.65014
W              -3.92767             1.92919            -2.89972
W              -2.95717             3.62773             0.22613
W              -6.35111             0.04005            -1.24178
W               2.13726             1.93854            -2.82983
W              -3.92737            -1.73894            -3.01699
W              -5.42417             1.80768             1.89272
W               2.95837             3.63458             0.00676
W               5.42456             1.92479            -1.77338
W               2.13681            -1.75315            -2.94829
W              -2.13676             1.75316             2.94831
W              -5.42457            -1.92474             1.77342
W               5.42420            -1.80762            -1.89269
W              -2.95845            -3.63459            -0.00676
W               3.92735             1.73893             3.01696
W               6.35112            -0.04000             1.24181
W              -2.13729            -1.93854             2.82981
W               2.95722            -3.62774            -0.22613
W               3.92769            -1.92921             2.89972
H               0.39102             0.93446            -4.86490
H               0.39229            -0.61769            -4.91514
H              -0.39099            -0.93448             4.86487
H              -0.39223             0.61766             4.91512
H               5.12690            -0.13666             4.28486
H              -5.12692             0.13667            -4.28489
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site I protonated
O               4.22173            -4.32507             2.74949
O               3.03594            -0.19289             5.28199
O               5.78627            -2.47734             1.26862
O              -1.54151            -4.38290             2.36918
O               3.86479            -1.52759             2.91756
O               4.05334            -3.87145            -0.08038
O               8.10780            -1.44382             0.06666
O               2.13336            -3.05834             1.48305
O               0.20031            -4.72590            -0.02339
O               4.77011             0.98358             3.35916
O              -2.31526            -1.84597             3.47298
O               6.19458             0.17897             1.30941
O              -2.97454             0.23132             5.28400
O               1.39052            -0.48546             3.08937
O               5.87396            -2.43602            -1.35834
O              -4.09584            -3.12312             2.07207
O               4.37713            -4.31233            -2.80797
O               6.81402             2.70110             2.47918
O              -0.61711            -1.94959             1.41474
O               3.85125            -1.26631             0.00784
O              -6.82210            -2.61660             2.50329
O              -4.76111            -0.92108             3.37743
O               2.34647             1.91892             3.46989
O               2.12165            -2.91969            -1.60809
O              -2.43627            -3.24500             0.00479
O              -1.42680             0.62849             3.00208
O               3.19971             0.79737             1.25696
O              -1.52610            -4.41362            -2.35333
O               6.17192             0.14833            -1.27344
O               1.42280            -0.50947             0.01484
O               4.09663             3.18520             2.03421
O              -3.20628            -0.78318             1.24879
O               3.88157            -1.55174            -2.93801
O              -5.51730            -2.26615             0.00830
O              -0.59626            -1.98384            -1.40684
O               5.51737             2.26621            -0.00899
O              -3.88209             1.55146             2.93846
O              -4.09638            -3.18478            -2.03490
O               0.59617             1.98467             1.40682
O               3.20516             0.78268            -1.24917
O              -6.17184            -0.14837             1.27284
O               1.52664             4.41447             2.35259
O              -1.42291             0.50928            -0.01433
O               6.82179             2.61650            -2.50422
O              -3.20007            -0.79676            -1.25727
O               1.42636            -0.62855            -3.00188
O               4.76075             0.92077            -3.37791
O              -6.81377            -2.70100            -2.48009
O               2.43637             3.24484            -0.00528
O              -2.12238             2.91836             1.60763
O              -2.34619            -1.91818            -3.47033
O              -3.85178             1.26607            -0.00750
O              -4.37733             4.31194             2.80841
O              -5.87413             2.43575             1.35823
O               0.61688             1.94950            -1.41467
O               4.09559             3.12297            -2.07265
O              -6.19494            -0.17892            -1.30997
O               2.97399            -0.23217            -5.28392
O              -4.76996            -0.98294            -3.35942
O              -1.39054             0.48635            -3.08951
O              -8.10789             1.44392            -0.06705
O               2.31489             1.84564            -3.47315
O              -0.19910             4.72679             0.02340
O              -4.05361             3.87158             0.08079
O              -2.13322             3.05896            -1.48243
O              -5.78624             2.47755            -1.26871
O              -3.86461             1.52832            -2.91753
O               1.54111             4.38268            -2.36962
O              -3.03588             0.19380            -5.28214
O              -4.22164             4.32568            -2.74887
P               2.89049            -0.05744             0.00717
P              -2.89073             0.05745            -0.00707
Zn              0.82288            -2.63321             0.03252
Zn              0.01391            -0.00479             1.71238
Zn             -0.01433             0.00531            -1.71219
Zn             -0.82220             2.63496            -0.03232
W               3.89695            -2.99812             1.70853
W               3.00902             0.06146             3.58377
W               6.41476            -1.19636             0.05960
W              -2.15038            -2.85459             1.84456
W               4.12407            -3.00513            -1.73412
W               5.43505             1.89413             1.86446
W              -2.99550            -0.04152             3.58949
W              -5.44371            -1.82060             1.87313
W              -2.13323            -2.87422            -1.85776
W               2.13348             2.87483             1.85732
W               5.44352             1.82051            -1.87380
W              -5.43497            -1.89393            -1.86510
W               2.99511             0.04098            -3.58946
W              -4.12436             3.00482             1.73442
W              -6.41486             1.19636            -0.06009
W               2.15016             2.85445            -1.84509
W              -3.00890            -0.06075            -3.58395
W              -3.89683             2.99857            -1.70810
H              -0.36280            -4.88247             0.75339
H              -0.37193            -4.86120            -0.79963
H               0.36389             4.88300            -0.75353
H               0.37337             4.86196             0.79954
H              -1.76263             2.24426             2.22424
H               1.76214            -2.24550            -2.22463
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site J protonated
O               4.24579            -4.34181             2.81176
O               3.07896            -0.19248             5.29894
O               5.80866            -2.39329             1.38916
O              -1.54401            -4.39348             2.36543
O               3.87101            -1.52778             2.96299
O               4.16792            -3.89885             0.04410
O               8.07938            -1.44510             0.05035
O               2.15256            -2.96625             1.57658
O               0.19749            -4.72088             0.04837
O               4.79088             0.97914             3.43019
O              -2.35990            -1.89845             3.47926
O               6.15351             0.21807             1.32639
O              -3.05065             0.22412             5.28698
O               1.43466            -0.69838             2.96506
O               5.82298            -2.41483            -1.28366
O              -4.10155            -3.15695             2.02296
O               4.26854            -4.32270            -2.75990
O               6.82296             2.71597             2.47575
O              -0.61252            -1.96249             1.41726
O               3.84677            -1.27950             0.00324
O              -6.82968            -2.65659             2.49444
O              -4.78267            -0.96887             3.37050
O               2.23854             1.74233             3.44581
O               2.17406            -3.07509            -1.45927
O              -2.42951            -3.23581            -0.01289
O              -1.38719             0.49995             3.10885
O               3.23019             0.78686             1.24486
O              -1.50072            -4.34375            -2.38060
O               6.16179             0.22029            -1.21740
O               1.43177            -0.50575            -0.00547
O               4.04478             3.10941             2.13624
O              -3.20708            -0.78321             1.25791
O               3.87019            -1.53210            -2.91212
O              -5.52093            -2.36494            -0.02315
O              -0.58000            -1.94059            -1.38461
O               5.52407             2.36697             0.02237
O              -3.86708             1.53418             2.91130
O              -4.04162            -3.10742            -2.13700
O               0.58316             1.94262             1.38385
O               3.21034             0.78526            -1.25849
O              -6.15871            -0.21823             1.21657
O               1.50388             4.34574             2.37990
O              -1.42862             0.50783             0.00473
O               6.83280             2.65866            -2.49523
O              -3.22718            -0.78472            -1.24551
O               1.39035            -0.49790            -3.10960
O               4.78578             0.97095            -3.37132
O              -6.81980            -2.71399            -2.47654
O               2.43264             3.23786             0.01213
O              -2.17096             3.07718             1.45848
O              -2.23538            -1.74035            -3.44656
O              -3.84353             1.28164            -0.00368
O              -4.26550             4.32477             2.75901
O              -5.81991             2.41690             1.28279
O               0.61566             1.96452            -1.41803
O               4.10468             3.15905            -2.02374
O              -6.15038            -0.21605            -1.32721
O               3.05373            -0.22206            -5.28780
O              -4.78773            -0.97716            -3.43098
O              -1.43153             0.70039            -2.96580
O              -8.07629             1.44714            -0.05124
O               2.36301             1.90055            -3.48006
O              -0.19440             4.72289            -0.04917
O              -4.16479             3.90088            -0.04496
O              -2.14945             2.96824            -1.57736
O              -5.80555             2.39533            -1.39003
O              -3.86786             1.52973            -2.96378
O               1.54711             4.39555            -2.36615
O              -3.07578             0.19444            -5.29970
O              -4.24260             4.34379            -2.81264
P               2.90117            -0.06191            -0.00363
P              -2.89802             0.06397             0.00301
Zn              0.85870            -2.63314             0.01568
Zn             -0.04567             0.03000             1.70398
Zn              0.04881            -0.02801            -1.70471
Zn             -0.85560             2.63516            -0.01643
W               3.95446            -3.04894             1.72064
W               3.15933             0.08442             3.61314
W               6.38056            -1.22873             0.03822
W              -2.14927            -2.85280             1.87228
W               3.93790            -3.01748            -1.69266
W               5.46810             1.89975             1.82388
W              -3.01549            -0.03047             3.58913
W              -5.44965            -1.85441             1.87634
W              -2.11706            -2.83057            -1.82511
W               2.12020             2.83257             1.82437
W               5.45277             1.85648            -1.87714
W              -5.46495            -1.89774            -1.82466
W               3.01860             0.03256            -3.58995
W              -3.93481             3.01955             1.69180
W              -6.37746             1.23080            -0.03910
W               2.15237             2.85485            -1.87304
W              -3.15616            -0.08246            -3.61391
W              -3.95134             3.05093            -1.72148
H              -0.38581            -4.84890             0.81738
H              -0.35557            -4.87289            -0.73558
H               0.38895             4.85088            -0.81814
H               0.35861             4.87491             0.73482
H               1.57235            -1.60140             2.60250
H              -1.56923             1.60342            -2.60329
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site K protonated
O               4.23740            -4.34218             2.75876
O               2.98092            -0.23824             5.23211
O               5.81986            -2.40338             1.34483
O              -1.69716            -4.48097             2.43092
O               3.84904            -1.53778             2.89327
O               4.20920            -3.88134            -0.02517
O               8.12186            -1.48350             0.06411
O               2.15085            -3.07085             1.46071
O               0.17941            -4.77882            -0.05000
O               4.71728             0.99418             3.33430
O              -2.35199            -1.93808             3.46597
O               6.16272             0.21966             1.24702
O              -3.05336             0.16922             5.28666
O               1.36286            -0.52050             3.00624
O               5.85565            -2.38439            -1.32708
O              -4.18866            -3.24094             2.07839
O               4.32841            -4.28835            -2.82615
O               6.78030             2.68801             2.47895
O              -0.49100            -2.08031             1.54103
O               3.81871            -1.25889            -0.03689
O              -6.93762            -2.63391             2.49546
O              -4.78356            -1.03119             3.36812
O               2.29496             1.89674             3.44398
O               2.20414            -3.07697            -1.54342
O              -2.36860            -3.20574             0.06119
O              -1.41303             0.48247             3.09540
O               3.17322             0.79326             1.22769
O              -1.53313            -4.41340            -2.34117
O               6.26440             0.20218            -1.29670
O               1.39809            -0.48361            -0.04971
O               4.05274             3.17292             1.97153
O              -3.18909            -0.82553             1.27635
O               3.90803            -1.49112            -2.93820
O              -5.51231            -2.32722             0.04004
O              -0.57288            -2.00177            -1.37183
O               5.51222             2.32723            -0.03997
O              -3.90794             1.49094             2.93819
O              -4.05286            -3.17290            -1.97151
O               0.57283             2.00179             1.37162
O               3.18922             0.82530            -1.27675
O              -6.26437            -0.20218             1.29685
O               1.53297             4.41344             2.34110
O              -1.39809             0.48333             0.04919
O               6.93761             2.63391            -2.49531
O              -3.17390            -0.79338            -1.22785
O               1.41313            -0.48273            -3.09576
O               4.78362             1.03105            -3.36797
O              -6.78040            -2.68801            -2.47882
O               2.36855             3.20574            -0.06128
O              -2.20411             3.07674             1.54324
O              -2.29515            -1.89678            -3.44412
O              -3.81858             1.25901             0.03714
O              -4.32824             4.28816             2.82610
O              -5.85565             2.38435             1.32718
O               0.49099             2.08011            -1.54131
O               4.18864             3.24090            -2.07842
O              -6.16273            -0.21964            -1.24691
O               3.05373            -0.16931            -5.28670
O              -4.71741            -0.99415            -3.33423
O              -1.36301             0.52043            -3.00659
O              -8.12185             1.48341            -0.06398
O               2.35211             1.93789            -3.46603
O              -0.17932             4.77858             0.04980
O              -4.20920             3.88118             0.02513
O              -2.15094             3.07072            -1.46087
O              -5.81992             2.40336            -1.34478
O              -3.84919             1.53780            -2.89350
O               1.69709             4.48078            -2.43108
O              -2.98123             0.23817            -5.23236
O              -4.23750             4.34216            -2.75876
P               2.87306            -0.04311            -0.03549
P              -2.87314             0.04306             0.03516
Zn              0.87750            -2.69097            -0.07079
Zn             -0.04064             0.08008             1.68813
Zn              0.04067            -0.08015            -1.68863
Zn             -0.87758             2.69084             0.07061
W               3.92555            -3.04712             1.67432
W               2.98430             0.01313             3.53292
W               6.42494            -1.25164             0.02964
W              -2.35738            -2.98284             1.90986
W               3.97443            -3.00597            -1.73823
W               5.42264             1.86777             1.83520
W              -3.03058            -0.06260             3.58395
W              -5.56634            -1.82300             1.87102
W              -2.12413            -2.86248            -1.86186
W               2.12405             2.86256             1.86175
W               5.56634             1.82296            -1.87087
W              -5.42272            -1.86780            -1.83511
W               3.03074             0.06247            -3.58400
W              -3.97438             3.00578             1.73815
W              -6.42493             1.25158            -0.02956
W               2.35739             2.98271            -1.90992
W              -2.98449            -0.01316            -3.53315
W              -3.92565             3.04701            -1.67443
H              -0.39922            -4.91767             0.71487
H              -0.38982            -4.89543            -0.83242
H               0.39921             4.91740            -0.71515
H               0.39005             4.89511             0.83214
H              -0.11214             2.24448            -2.28362
H               0.11215            -2.24436             2.28340
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site L protonated
O               4.30375            -4.27515             2.84174
O               2.92539            -0.24280             5.28342
O               5.85254            -2.33237             1.39327
O              -1.57222            -4.40249             2.32703
O               3.86071            -1.47183             2.93682
O               4.26783            -3.86578             0.04615
O               8.11713            -1.38089             0.06432
O               2.20149            -3.06963             1.50918
O               0.16988            -4.72929             0.00753
O               4.86738             0.94286             3.44620
O              -2.35774            -1.89592             3.44231
O               6.16768             0.28596             1.32902
O              -3.02748             0.23565             5.26054
O               1.29773            -0.57239             3.09197
O               5.86903            -2.34075            -1.28808
O              -4.12532            -3.16674             2.02229
O               4.33452            -4.30582            -2.73897
O               6.88013             2.79796             2.44178
O              -0.63088            -1.98879             1.35816
O               3.84492            -1.26345             0.03187
O              -6.85273            -2.67862             2.58514
O              -4.78922            -0.98489             3.38583
O               2.35386             1.86232             3.49476
O               2.21612            -3.08121            -1.44787
O              -2.48286            -3.23698            -0.04340
O              -1.40715             0.51137             3.05275
O               3.18351             0.78731             1.29041
O              -1.53816            -4.38754            -2.37772
O               6.18768             0.28057            -1.21471
O               1.41852            -0.51306             0.01584
O               4.11052             3.12825             2.14130
O              -3.21234            -0.79909             1.22151
O               3.89598            -1.51682            -2.88835
O              -5.61521            -2.46076             0.01742
O              -0.59753            -1.96804            -1.43709
O               5.61292             2.45842            -0.01581
O              -3.89827             1.51456             2.88991
O              -4.11279            -3.13062            -2.13968
O               0.59525             1.96572             1.43865
O               3.21006             0.79671            -1.22003
O              -6.18997            -0.28287             1.21629
O               1.53588             4.38517             2.37935
O              -1.42079             0.51075            -0.01435
O               6.85049             2.67635            -2.58350
O              -3.18587            -0.78950            -1.28892
O               1.40488            -0.51359            -3.05126
O               4.78698             0.98265            -3.38426
O              -6.88239            -2.80032            -2.44016
O               2.48060             3.23467             0.04501
O              -2.21837             3.07891             1.44941
O              -2.35615            -1.86472            -3.49320
O              -3.84719             1.26118            -0.03022
O              -4.33679             4.30357             2.74046
O              -5.87128             2.33845             1.28961
O               0.62861             1.98651            -1.35660
O               4.12307             3.16447            -2.02067
O              -6.16993            -0.28831            -1.32745
O               3.02528            -0.23787            -5.25899
O              -4.86966            -0.94527            -3.44463
O              -1.30002             0.57000            -3.09046
O              -8.11938             1.37858            -0.06278
O               2.35550             1.89368            -3.44073
O              -0.17216             4.72698            -0.00596
O              -4.27009             3.86345            -0.04465
O              -2.20374             3.06728            -1.50767
O              -5.85480             2.33002            -1.39175
O              -3.86299             1.46944            -2.93528
O               1.56997             4.40023            -2.32542
O              -2.92771             0.24039            -5.28188
O              -4.30600             4.27278            -2.84025
P               2.88936            -0.05549             0.02658
P              -2.89164             0.05321            -0.02504
Zn              0.87732            -2.65349             0.01947
Zn             -0.05185            -0.01523             1.67582
Zn              0.04959             0.01292            -1.67429
Zn             -0.87961             2.65117            -0.01793
W               3.96597            -3.00127             1.73753
W               2.87920             0.01767             3.58569
W               6.41510            -1.18493             0.05108
W              -2.17145            -2.85724             1.83929
W               3.98326            -3.01365            -1.66119
W               5.52754             2.00497             1.75770
W              -3.01971            -0.02356             3.56207
W              -5.48912            -1.88074             1.92673
W              -2.12825            -2.85155            -1.85255
W               2.12598             2.84919             1.85413
W               5.48686             1.87847            -1.92513
W              -5.52980            -2.00733            -1.75609
W               3.01747             0.02131            -3.56052
W              -3.98552             3.01137             1.66272
W              -6.41735             1.18260            -0.04954
W               2.16919             2.85496            -1.83770
W              -2.88149            -0.02007            -3.58415
W              -3.96823             2.99891            -1.73601
H              -0.41302            -4.85625             0.77687
H              -0.38767            -4.86927            -0.77658
H               0.41074             4.85395            -0.77531
H               0.38541             4.86695             0.77814
H               5.44813             0.17093             3.47880
H              -5.45042            -0.17335            -3.47725
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site M protonated
O               4.25882            -4.33304             2.78477
O               3.01031            -0.18910             5.26820
O               5.80720            -2.39483             1.31699
O              -1.56638            -4.41444             2.35163
O               3.86238            -1.53357             2.92785
O               4.18970            -3.85954            -0.02504
O               8.11858            -1.46075             0.01380
O               2.17548            -3.06875             1.46887
O               0.17368            -4.71995            -0.02105
O               4.75704             0.98067             3.34348
O              -2.36814            -1.90941             3.48821
O               6.20369             0.21113             1.27667
O              -3.06101             0.22297             5.27188
O               1.39026            -0.48890             3.05166
O               5.81646            -2.38795            -1.33620
O              -4.12012            -3.14524             2.03953
O               4.33255            -4.32728            -2.83756
O               6.81559             2.69990             2.49157
O              -0.63132            -1.96751             1.43279
O               3.81094            -1.29100            -0.06771
O              -6.85682            -2.65929             2.48376
O              -4.79529            -0.95392             3.35214
O               2.33351             1.91230             3.44586
O               2.20293            -3.01008            -1.47461
O              -2.44589            -3.24240            -0.00094
O              -1.41328             0.51024             3.07805
O               3.20390             0.76394             1.22128
O              -1.53718            -4.40389            -2.36230
O               6.19917             0.20210            -1.27656
O               1.39851            -0.50954            -0.02836
O               4.08799             3.16861             2.01928
O              -3.19585            -0.78047             1.25917
O               3.86704            -1.50725            -2.88669
O              -5.54229            -2.30205            -0.00945
O              -0.61110            -1.97372            -1.40045
O               5.53158             2.31709            -0.01177
O              -3.87772             1.52229             2.86554
O              -4.09868            -3.15364            -2.04050
O               0.60042             1.98874             1.37931
O               3.18491             0.79537            -1.28047
O              -6.20986            -0.18704             1.25530
O               1.52654             4.41890             2.34110
O              -1.40930             0.52455             0.00729
O               6.84611             2.67439            -2.50498
O              -3.21453            -0.74894            -1.24253
O               1.40262            -0.49521            -3.09919
O               4.78457             0.96899            -3.37334
O              -6.82627            -2.68494            -2.51279
O               2.43517             3.25746            -0.02027
O              -2.21363             3.02511             1.45342
O              -2.34418            -1.89730            -3.46706
O              -3.82182             1.30594             0.04640
O              -4.34331             4.34228             2.81632
O              -5.82713             2.40296             1.31493
O               0.62060             1.98253            -1.45393
O               4.10941             3.16033            -2.06075
O              -6.21435            -0.19612            -1.29793
O               3.05031            -0.20800            -5.29305
O              -4.76771            -0.96569            -3.36470
O              -1.40097             0.50388            -3.07285
O              -8.12924             1.47579            -0.03512
O               2.35742             1.92443            -3.50940
O              -0.18437             4.73497            -0.00014
O              -4.20036             3.87456             0.00382
O              -2.18611             3.08375            -1.49008
O              -5.81785             2.40987            -1.33826
O              -3.87306             1.54859            -2.94904
O               1.55560             4.42944            -2.37286
O              -3.02102             0.20414            -5.28941
O              -4.26940             4.34810            -2.80597
P               2.86479            -0.05692            -0.03579
P              -2.87560             0.07191             0.01458
Zn              0.80202            -2.61604             0.04088
Zn             -0.01728             0.01964             1.71446
Zn              0.00658            -0.00460            -1.73561
Zn             -0.81272             2.63108            -0.06199
W               3.93842            -3.01740             1.72671
W               3.00294             0.05629             3.56618
W               6.42474            -1.20330             0.01571
W              -2.17038            -2.87538             1.84684
W               3.94734            -2.92576            -1.65656
W               5.45124             1.88406             1.85029
W              -3.01359            -0.08045             3.58053
W              -5.48250            -1.85139             1.85359
W              -2.14643            -2.86514            -1.86038
W               2.13577             2.88016             1.83914
W               5.47179             1.86649            -1.87479
W              -5.46192            -1.86911            -1.87150
W               3.00293             0.09544            -3.60170
W              -3.95804             2.94073             1.63538
W              -6.43540             1.21832            -0.03703
W               2.15964             2.89039            -1.86807
W              -3.01367            -0.04124            -3.58738
W              -3.94905             3.03248            -1.74788
H              -0.39504            -4.86780             0.75418
H              -0.40066            -4.84155            -0.79825
H               0.38445             4.88274            -0.77532
H               0.38989             4.85661             0.77711
H              -3.65228             4.89027             3.20142
H               3.64150            -4.87518            -3.22274
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site N protonated
O               4.31021            -4.34566             2.78687
O               3.04798            -0.22544             5.30154
O               5.83388            -2.39045             1.32075
O              -1.55428            -4.42366             2.33715
O               3.90463            -1.54714             2.95152
O               4.19923            -3.88932             0.00182
O               8.10064            -1.47015            -0.04655
O               2.19568            -3.07699             1.52936
O               0.18319            -4.73060             0.05099
O               4.77342             0.97183             3.34837
O              -2.33179            -1.92321             3.47886
O               6.21829             0.21492             1.27067
O              -3.04060             0.21393             5.27700
O               1.42738            -0.50968             3.07400
O               5.79715            -2.39101            -1.34563
O              -4.08920            -3.17137             2.01181
O               4.21309            -4.32825            -2.78309
O               6.86008             2.67543             2.50429
O              -0.60328            -1.99618             1.39248
O               3.81404            -1.24186             0.02630
O              -6.82402            -2.68581             2.48549
O              -4.75040            -0.99272             3.35055
O               2.36628             1.88104             3.44685
O               2.14791            -3.04717            -1.45214
O              -2.44167            -3.21417            -0.03028
O              -1.38277             0.47019             3.08362
O               3.15444             0.84128             1.23436
O              -1.52837            -4.44643            -2.40321
O               6.17067             0.21885            -1.27602
O               1.38491            -0.49302             0.00237
O               4.10058             3.15515             2.04135
O              -3.17047            -0.79461             1.25293
O               3.84345            -1.53010            -2.92638
O              -5.53264            -2.33141            -0.02078
O              -0.63918            -1.98089            -1.45512
O               5.53051             2.33431             0.00871
O              -3.84559             1.53288             2.91429
O              -4.10262            -3.15223            -2.05339
O               0.63707             1.98387             1.44323
O               3.16821             0.79759            -1.26503
O              -6.17281            -0.21597             1.26388
O               1.52637             4.44944             2.39116
O              -1.38710             0.49602            -0.01433
O               6.82181             2.68874            -2.49753
O              -3.15658            -0.83827            -1.24645
O               1.38065            -0.46727            -3.09574
O               4.74816             0.99563            -3.36257
O              -6.86214            -2.67255            -2.51634
O               2.43950             3.21712             0.01823
O              -2.15011             3.05014             1.44007
O              -2.36828            -1.87804            -3.45888
O              -3.81620             1.24488            -0.03840
O              -4.21529             4.33100             2.77119
O              -5.79934             2.39391             1.33357
O               0.60112             1.99907            -1.40444
O               4.08697             3.17423            -2.02383
O              -6.22042            -0.21200            -1.28281
O               3.03858            -0.21115            -5.28906
O              -4.77545            -0.96893            -3.36042
O              -1.42958             0.51264            -3.08596
O              -8.10281             1.47300             0.03447
O               2.32956             1.92608            -3.49098
O              -0.18549             4.73355            -0.06316
O              -4.20144             3.89224            -0.01379
O              -2.19789             3.07993            -1.54143
O              -5.83607             2.39337            -1.33282
O              -3.90684             1.55021            -2.96361
O               1.55207             4.42649            -2.34934
O              -3.05015             0.22851            -5.31356
O              -4.31244             4.34875            -2.79878
P               2.85392            -0.04434            -0.01222
P              -2.85611             0.04734             0.00015
Zn              0.87086            -2.63870             0.06058
Zn             -0.00243            -0.03706             1.73614
Zn              0.00034             0.03989            -1.74829
Zn             -0.87308             2.64156            -0.07267
W               3.96792            -3.04493             1.71579
W               3.04816             0.00390             3.59840
W               6.40308            -1.23111            -0.02204
W              -2.14909            -2.86506             1.88359
W               3.91598            -3.02862            -1.69793
W               5.50210             1.85668             1.85813
W              -3.01869            -0.03428             3.57584
W              -5.45587            -1.87540             1.84699
W              -2.20838            -2.77492            -1.83187
W               2.20629             2.77793             1.81969
W               5.45371             1.87831            -1.85897
W              -5.50421            -1.85378            -1.87012
W               3.01666             0.03703            -3.58790
W              -3.91815             3.03141             1.68599
W              -6.40524             1.23401             0.00997
W               2.14689             2.86789            -1.89581
W              -3.05040            -0.00078            -3.61041
W              -3.97015             3.04800            -1.72774
H              -0.39964            -4.85397             0.82219
H              -0.36474            -4.90970            -0.72782
H               0.39730             4.85690            -0.83439
H               0.36245             4.91276             0.71562
H              -2.13230            -5.13331            -2.70705
H               2.13039             5.13633             2.69480
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site O protonated
O               4.27593            -4.31583             2.78442
O               3.06555            -0.19437             5.32381
O               5.82223            -2.37624             1.34707
O              -1.53848            -4.38903             2.34709
O               3.85180            -1.49146             2.89172
O               4.22619            -3.90980            -0.01401
O               8.10528            -1.43108             0.02077
O               2.18259            -3.06482             1.47922
O               0.17542            -4.73260             0.00878
O               4.74882             0.98183             3.37047
O              -2.35057            -1.88912             3.45627
O               6.17929             0.23367             1.29941
O              -3.02360             0.21069             5.28975
O               1.42950            -0.47309             3.01519
O               5.83006            -2.37494            -1.32004
O              -4.10011            -3.13969             2.01446
O               4.28566            -4.29091            -2.81889
O               6.83895             2.70753             2.52626
O              -0.61191            -1.95340             1.39607
O               3.82629            -1.28113             0.00287
O              -6.83031            -2.65574             2.50311
O              -4.76375            -0.95703             3.35169
O               2.33846             1.88910             3.45916
O               2.19433            -3.06722            -1.47989
O              -2.43539            -3.23466            -0.01925
O              -1.39326             0.50683             3.07912
O               3.19154             0.75217             1.30060
O              -1.52885            -4.39480            -2.38595
O               6.18562             0.23956            -1.24554
O               1.40804            -0.50124             0.00785
O               4.09169             3.16388             2.06362
O              -3.19913            -0.77083             1.20260
O               3.87208            -1.50402            -2.93030
O              -5.55743            -2.32468            -0.01613
O              -0.60091            -1.96092            -1.41465
O               5.56016             2.36997             0.02273
O              -3.86311             1.54813             2.93799
O              -4.09063            -3.11856            -2.05451
O               0.60343             2.00489             1.41551
O               3.20589             0.81426            -1.20504
O              -6.17972            -0.19500             1.25440
O               1.53186             4.43565             2.38843
O              -1.40202             0.54924            -0.00842
O               6.83866             2.69956            -2.49427
O              -3.18435            -0.69880            -1.30334
O               1.40192            -0.46404            -3.07882
O               4.77454             1.00152            -3.34777
O              -6.84116            -2.66695            -2.51695
O               2.44023             3.27709             0.02245
O              -2.19006             3.11353             1.48399
O              -2.34043            -1.84801            -3.45248
O              -3.82112             1.32833             0.00371
O              -4.27906             4.33420             2.83026
O              -5.82366             2.41836             1.32933
O               0.61694             1.99891            -1.39637
O               4.10780             3.18410            -2.01029
O              -6.17708            -0.18956            -1.29117
O               3.03791            -0.16852            -5.28456
O              -4.75356            -0.94043            -3.36596
O              -1.41659             0.51693            -3.03045
O              -8.10160             1.47476            -0.00883
O               2.35970             1.93303            -3.45407
O              -0.16752             4.77800            -0.00608
O              -4.22445             3.95827             0.02421
O              -2.18112             3.11351            -1.47257
O              -5.82062             2.42218            -1.33672
O              -3.85059             1.53279            -2.87281
O               1.54771             4.43359            -2.34461
O              -3.01673             0.25875            -5.30403
O              -4.27768             4.36120            -2.77562
P               2.88113            -0.06626             0.01362
P              -2.87464             0.11520            -0.01091
Zn              0.84993            -2.63446            -0.00158
Zn             -0.04316             0.03458             1.68259
Zn              0.04985             0.01124            -1.68715
Zn             -0.84367             2.68232             0.00372
W               3.95562            -3.05843             1.65620
W               3.03908             0.06315             3.46946
W               6.40547            -1.20430             0.01531
W              -2.14547            -2.84931             1.84551
W               3.95671            -3.00170            -1.72948
W               5.48090             1.90776             1.85613
W              -3.01283            -0.03188             3.58820
W              -5.46182            -1.85031             1.85826
W              -2.13151            -2.86572            -1.85579
W               2.13544             2.90651             1.85882
W               5.46855             1.89394            -1.85293
W              -5.48205            -1.86490            -1.85185
W               3.02282             0.07503            -3.58312
W              -3.95142             3.04618             1.73922
W              -6.40187             1.24806            -0.00614
W               2.15274             2.89291            -1.84346
W              -3.03719            -0.01898            -3.44813
W              -3.95474             3.10754            -1.64410
H              -0.40268            -4.85091             0.78323
H              -0.38956            -4.87262            -0.76969
H               0.41104             4.89558            -0.78035
H               0.39775             4.91581             0.77270
H               2.31229            -0.56777             5.79259
H              -3.81549             0.07427            -5.81100
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site P protonated
O               4.30827            -4.42837             2.60306
O               2.99783            -0.45214             5.28174
O               5.85200            -2.41617             1.23859
O              -1.52172            -4.51049             2.14785
O               3.87390            -1.63910             2.86361
O               4.24367            -3.86885            -0.16742
O               8.11375            -1.39348            -0.04905
O               2.20651            -3.12917             1.35512
O               0.20588            -4.72852            -0.19210
O               4.74591             0.84798             3.41294
O              -2.34834            -2.05961             3.36673
O               6.14682             0.19260             1.31533
O              -3.03852            -0.02807             5.27513
O               1.37943            -0.65258             3.04992
O               5.87193            -2.33077            -1.44323
O              -4.08804            -3.27319             1.87935
O               4.27860            -4.18530            -2.97477
O               6.89253             2.58398             2.62273
O              -0.60090            -2.03260             1.30988
O               3.87120            -1.25887            -0.05732
O              -6.81850            -2.82136             2.32759
O              -4.78608            -1.15474             3.32611
O               2.31775             1.73385             3.54165
O               2.19369            -2.99117            -1.60750
O              -2.42111            -3.23884            -0.16532
O              -1.40664             0.36548             3.08770
O               3.26794             0.75659             1.28687
O              -1.48365            -4.28789            -2.56900
O               6.17236             0.29737            -1.23145
O               1.45379            -0.48844             0.01015
O               4.08869             3.06268             2.20496
O              -3.21980            -0.85699             1.21412
O               3.89269            -1.37985            -2.97330
O              -5.45655            -2.32484            -0.14198
O              -0.57536            -1.89550            -1.48934
O               5.45017             2.32378             0.13769
O              -3.89254             1.37898             2.97090
O              -4.07960            -3.06341            -2.20541
O               0.57498             1.89800             1.49265
O               3.21917             0.85658            -1.21486
O              -6.17127            -0.29828             1.22924
O               1.48795             4.28849             2.56941
O              -1.45285             0.48958            -0.00681
O               6.81658             2.82245            -2.32723
O              -3.26325            -0.75651            -1.28743
O               1.40705            -0.36578            -3.08696
O               4.78330             1.15485            -3.32533
O              -6.84678            -2.63665            -2.65468
O               2.42468             3.23647             0.16715
O              -2.19262             2.99145             1.60676
O              -2.31201            -1.73248            -3.54289
O              -3.87053             1.25880             0.05620
O              -4.27810             4.18480             2.97332
O              -5.87245             2.33058             1.44276
O               0.60185             2.03143            -1.30625
O               4.08554             3.27438            -1.88259
O              -6.13476            -0.19056            -1.31571
O               3.03741             0.02871            -5.27594
O              -4.74443            -0.85363            -3.41411
O              -1.37926             0.65606            -3.04900
O              -8.11234             1.38990             0.04565
O               2.34476             2.05962            -3.36708
O              -0.20497             4.72835             0.19030
O              -4.24296             3.86797             0.16604
O              -2.20622             3.12916            -1.35724
O              -5.85269             2.41772            -1.23924
O              -3.87528             1.63662            -2.86280
O               1.52007             4.50981            -2.14533
O              -2.99729             0.45134            -5.28079
O              -4.30817             4.42673            -2.60574
P               2.92079            -0.04770            -0.00071
P              -2.91958             0.04764             0.00049
Zn              0.87798            -2.62579            -0.09437
Zn             -0.01744            -0.08963             1.71380
Zn              0.01740             0.08878            -1.71363
Zn             -0.87846             2.62631             0.09234
W               3.97325            -3.08936             1.57664
W               2.98414            -0.13232             3.59295
W               6.40842            -1.21952            -0.07303
W              -2.13456            -2.95204             1.71710
W               3.95684            -2.94052            -1.83214
W               5.36900             1.75948             1.92581
W              -3.01943            -0.20455             3.56469
W              -5.43529            -1.96710             1.78560
W              -2.08883            -2.77879            -1.98604
W               2.08872             2.77816             1.98554
W               5.43419             1.96774            -1.78347
W              -5.36918            -1.76212            -1.92582
W               3.01970             0.20429            -3.56535
W              -3.95581             2.94041             1.83045
W              -6.40653             1.22018             0.07189
W               2.13494             2.95111            -1.71787
W              -2.98220             0.13036            -3.59226
W              -3.97286             3.08813            -1.57889
H              -0.37487            -4.88732             0.57294
H              -0.35606            -4.83181            -0.97862
H               0.37560             4.88595            -0.57534
H               0.35704             4.83329             0.97638
H              -7.74264            -2.44197            -2.35913
H               6.82052             3.41797             3.10009
100
H2[Zn4(H2O)2(PW9O34)2]^8-, pbe0/tzvp, site Q protonated
O               4.24995            -4.35715             2.77916
O               3.04209            -0.24209             5.27363
O               5.82875            -2.41238             1.30329
O              -1.53103            -4.40036             2.34686
O               3.87122            -1.55398             2.89935
O               4.19218            -3.89585            -0.01097
O               8.17332            -1.40622            -0.00700
O               2.15388            -3.09752             1.47982
O               0.15838            -4.73734            -0.01257
O               4.78095             0.95510             3.36446
O              -2.35759            -1.90336             3.45909
O               6.14799             0.16150             1.26216
O              -3.04159             0.21290             5.27608
O               1.40354            -0.51234             3.06975
O               5.82682            -2.40569            -1.31936
O              -4.11061            -3.18147             2.04250
O               4.24790            -4.34316            -2.80369
O               6.84034             2.64566             2.49017
O              -0.61108            -1.96282             1.39955
O               3.89951            -1.25892            -0.00417
O              -6.83961            -2.66027             2.47771
O              -4.78085            -0.97254             3.35925
O               2.35784             1.88476             3.46859
O               2.15360            -3.08863            -1.49634
O              -2.44939            -3.23223            -0.00809
O              -1.40299             0.49592             3.07362
O               3.22132             0.78870             1.25362
O              -1.53176            -4.38780            -2.36952
O               6.15008             0.16838            -1.26239
O               1.45932            -0.53474            -0.00182
O               4.11105             3.16986             2.05786
O              -3.22135            -0.79509             1.25068
O               3.87015            -1.53919            -2.91028
O              -5.52905            -2.29445            -0.00534
O              -0.61170            -1.95529            -1.40933
O               5.52904             2.29427             0.00526
O              -3.87014             1.53911             2.91024
O              -4.11100            -3.16998            -2.05789
O               0.61169             1.95524             1.40930
O               3.22111             0.79547            -1.25044
O              -6.15026            -0.16858             1.26225
O               1.53183             4.38774             2.36949
O              -1.45947             0.53474             0.00184
O               6.83962             2.66002            -2.47777
O              -3.22187            -0.78844            -1.25334
O               1.40295            -0.49601            -3.07360
O               4.78078             0.97243            -3.35940
O              -6.84030            -2.64590            -2.49028
O               2.44943             3.23211             0.00803
O              -2.15363             3.08859             1.49626
O              -2.35779            -1.88487            -3.46866
O              -3.89938             1.25945             0.00452
O              -4.24795             4.34311             2.80351
O              -5.82674             2.40548             1.31931
O               0.61106             1.96277            -1.39955
O               4.11062             3.18136            -2.04257
O              -6.14790            -0.16172            -1.26229
O               3.04146            -0.21301            -5.27612
O              -4.78092            -0.95532            -3.36461
O              -1.40360             0.51229            -3.06981
O              -8.17331             1.40613             0.00701
O               2.35755             1.90330            -3.45919
O              -0.15842             4.73735             0.01247
O              -4.19227             3.89569             0.01086
O              -2.15387             3.09743            -1.47995
O              -5.82878             2.41213            -1.30336
O              -3.87127             1.55377            -2.89935
O               1.53105             4.40029            -2.34695
O              -3.04210             0.24204            -5.27372
O              -4.24997             4.35697            -2.77923
P               2.91349            -0.05554            -0.00068
P              -2.91371             0.05580             0.00086
Zn              0.82892            -2.63491            -0.00703
Zn             -0.00012            -0.00441             1.72960
Zn              0.00006             0.00435            -1.72959
Zn             -0.82893             2.63489             0.00698
W               3.91282            -3.05949             1.70382
W               3.02235             0.02136             3.57425
W               6.31420            -1.22352            -0.00475
W              -2.14144            -2.86156             1.84676
W               3.91249            -3.05042            -1.72186
W               5.44039             1.87465             1.87191
W              -3.02184            -0.04049             3.57519
W              -5.43996            -1.88604             1.86296
W              -2.14217            -2.85165            -1.86128
W               2.14218             2.85156             1.86121
W               5.43993             1.88583            -1.86305
W              -5.44039            -1.87480            -1.87202
W               3.02179             0.04039            -3.57523
W              -3.91253             3.05030             1.72178
W              -6.31420             1.22332             0.00466
W               2.14146             2.86149            -1.84681
W              -3.02237            -0.02148            -3.57434
W              -3.91281             3.05930            -1.70391
H              -0.41431            -4.86333             0.76422
H              -0.41453            -4.85912            -0.78989
H               0.41425             4.86332            -0.76435
H               0.41451             4.85915             0.78978
H               8.58215            -2.27797             0.02945
H              -8.58214             2.27773            -0.03291
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/tzvp, site I protonated
O               4.29311            -4.33406             2.73542
O               2.97643            -0.23091             5.28232
O               5.82218            -2.51179             1.28837
O              -1.53050            -4.39440             2.34956
O               3.86769            -1.57006             2.92342
O               3.89059            -3.82674            -0.00743
O               8.11971            -1.43377            -0.00004
O               2.06629            -2.89414             1.60201
O               0.23824            -4.72273            -0.01080
O               4.75853             0.90772             3.36745
O              -2.31816            -1.86911             3.46815
O               6.18903             0.11999             1.30762
O              -2.98027             0.20547             5.28079
O               1.41932            -0.62255             3.01202
O               5.82322            -2.50577            -1.29541
O              -4.09377            -3.14366             2.05642
O               4.29571            -4.32104            -2.75231
O               6.80248             2.63132             2.50284
O              -0.60716            -1.96194             1.40491
O               3.87020            -1.24991            -0.00173
O              -6.80451            -2.64363             2.48560
O              -4.76127            -0.92406             3.35949
O               2.31538             1.85200             3.47854
O               2.06754            -2.88709            -1.61393
O              -2.43371            -3.23842            -0.00881
O              -1.42156             0.60794             3.01352
O               3.20075             0.78968             1.25690
O              -1.52840            -4.38334            -2.37198
O               6.19027             0.12598            -1.30241
O               1.42914            -0.50993            -0.00080
O               4.09207             3.13331             2.07406
O              -3.20161            -0.79608             1.25083
O               3.86996            -1.55635            -2.92768
O              -5.51306            -2.21108            -0.00744
O              -0.60587            -1.95549            -1.41485
O               5.51307             2.21008             0.00700
O              -3.86991             1.55536             2.92725
O              -4.09203            -3.13427            -2.07458
O               0.60592             1.95455             1.41425
O               3.20158             0.79527            -1.25162
O              -6.19031            -0.12703             1.30202
O               1.52842             4.38237             2.37144
O              -1.42909             0.50901             0.00013
O               6.80456             2.64256            -2.48600
O              -3.20064            -0.79051            -1.25771
O               1.42159            -0.60891            -3.01413
O               4.76132             0.92305            -3.35992
O              -6.80246            -2.63234            -2.50327
O               2.43372             3.23752             0.00821
O              -2.06750             2.88606             1.61337
O              -2.31535            -1.85299            -3.47916
O              -3.86997             1.24927             0.00066
O              -4.29563             4.32003             2.75179
O              -5.82321             2.50474             1.29500
O               0.60718             1.96101            -1.40553
O               4.09381             3.14269            -2.05694
O              -6.18904            -0.12102            -1.30803
O               2.98043            -0.20648            -5.28128
O              -4.75854            -0.90872            -3.36791
O              -1.41931             0.62158            -3.01268
O              -8.11970             1.43275            -0.00036
O               2.31821             1.86815            -3.46873
O              -0.23829             4.72180             0.01024
O              -3.89055             3.82563             0.00693
O              -2.06630             2.89313            -1.60258
O              -5.82215             2.51070            -1.28878
O              -3.86771             1.56899            -2.92392
O               1.53053             4.39348            -2.35023
O              -2.97655             0.22991            -5.28289
O              -4.29319             4.33297            -2.73588
P               2.89398            -0.05306             0.00066
P              -2.89394             0.05224            -0.00146
Zn              0.80456            -2.66147            -0.00603
Zn             -0.00050            -0.00453             1.70472
Zn              0.00051             0.00359            -1.70538
Zn             -0.80453             2.66054             0.00543
W               4.06121            -2.98849             1.71632
W               2.98714             0.05154             3.59620
W               6.43632            -1.17248            -0.00021
W              -2.13908            -2.86841             1.84029
W               4.06260            -2.98022            -1.72727
W               5.42504             1.84056             1.88225
W              -2.98954            -0.06943             3.59341
W              -5.42665            -1.84998             1.86966
W              -2.13739            -2.85972            -1.85621
W               2.13743             2.85878             1.85561
W               5.42667             1.84897            -1.87008
W              -5.42503            -1.84156            -1.88270
W               2.98960             0.06844            -3.59391
W              -4.06256             2.97917             1.72680
W              -6.43632             1.17142            -0.00016
W               2.13910             2.86752            -1.84089
W              -2.98715            -0.05256            -3.59678
W              -4.06121             2.98740            -1.71681
H              -0.31202            -4.92038             0.76568
H              -0.31111            -4.91705            -0.78873
H               0.31194             4.91947            -0.76626
H               0.31109             4.91612             0.78816
H              -1.70807             2.22653             2.24668
H               1.70816            -2.22758            -2.24728
H              -1.70670             2.23624            -2.23854
H               1.70668            -2.23726             2.23797
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/tzvp, site J protonated
O               4.24236            -4.35494             2.76987
O               3.10552            -0.22077             5.30131
O               5.80507            -2.41600             1.33744
O              -1.50798            -4.33761             2.37158
O               3.87861            -1.54595             2.95199
O               4.13338            -3.90172            -0.00646
O               8.06290            -1.44867             0.00267
O               2.15203            -2.97784             1.54796
O               0.24004            -4.70499            -0.01086
O               4.80821             0.95957             3.42777
O              -2.25721            -1.74736             3.44589
O               6.13721             0.21902             1.27212
O              -3.10540             0.19087             5.29838
O               1.43571            -0.71165             2.98858
O               5.80666            -2.40854            -1.33999
O              -4.04801            -3.10847             2.10570
O               4.24577            -4.33958            -2.78505
O               6.82617             2.68530             2.48080
O              -0.58345            -1.93443             1.38815
O               3.85433            -1.28877             0.00034
O              -6.82246            -2.69947             2.45724
O              -4.80556            -0.97914             3.41622
O               2.25978             1.72757             3.45828
O               2.15384            -2.96954            -1.55830
O              -2.42137            -3.21481            -0.00881
O              -1.43237             0.69446             2.99071
O               3.23679             0.77445             1.25657
O              -1.50508            -4.32436            -2.39442
O               6.13878             0.22598            -1.25969
O               1.44526            -0.50540             0.00099
O               4.05216             3.09636             2.12815
O              -3.23192            -0.78203             1.24874
O               3.88219            -1.52952            -2.95196
O              -5.50442            -2.39406            -0.00844
O              -0.58168            -1.92684            -1.39642
O               5.51116             2.39357             0.01182
O              -3.87538             1.52894             2.95528
O              -4.04546            -3.09687            -2.12476
O               0.58845             1.92617             1.39966
O               3.23844             0.78135            -1.24556
O              -6.13197            -0.22646             1.26308
O               1.51174             4.32374             2.39772
O              -1.43857             0.50466             0.00221
O               6.82922             2.69896            -2.45386
O              -3.23043            -0.77527            -1.25330
O               1.43918            -0.69510            -2.98744
O               4.81235             0.97858            -3.41284
O              -6.81944            -2.68577            -2.47739
O               2.42811             3.21422             0.01212
O              -2.14705             2.96891             1.56157
O              -2.25308            -1.72818            -3.45499
O              -3.84765             1.28798             0.00285
O              -4.23889             4.33903             2.78839
O              -5.79989             2.40807             1.34336
O               0.59022             1.93376            -1.38485
O               4.05475             3.10791            -2.10237
O              -6.13043            -0.21950            -1.26873
O               3.11227            -0.19144            -5.29505
O              -4.80147            -0.96009            -3.42439
O              -1.42890             0.71101            -2.98536
O              -8.05615             1.44816             0.00075
O               2.26400             1.74674            -3.44256
O              -0.23332             4.70431             0.01409
O              -4.12657             3.90118             0.00978
O              -2.14529             2.97720            -1.54471
O              -5.79833             2.41548            -1.33408
O              -3.87186             1.54538            -2.94868
O               1.51471             4.33696            -2.36827
O              -3.09883             0.22017            -5.29802
O              -4.23561             4.35439            -2.76657
P               2.91554            -0.06899             0.00299
P              -2.90887             0.06821             0.00018
Zn              0.87198            -2.64818            -0.00510
Zn              0.00246            -0.00496             1.68801
Zn              0.00430             0.00428            -1.68480
Zn             -0.86525             2.64750             0.00832
W               3.94848            -3.05065             1.70318
W               3.17078             0.06055             3.62232
W               6.36946            -1.24003             0.00230
W              -2.12131            -2.82492             1.83446
W               3.95049            -3.04117            -1.71161
W               5.46697             1.87937             1.84411
W              -3.16838            -0.08120             3.61778
W              -5.46252            -1.88999             1.82669
W              -2.11906            -2.81476            -1.84950
W               2.12579             2.81416             1.85281
W               5.46929             1.88946            -1.82330
W              -5.46024            -1.87985            -1.84072
W               3.17521             0.08061            -3.61445
W              -3.94368             3.04061             1.71494
W              -6.36271             1.23953             0.00111
W               2.12808             2.82430            -1.83115
W              -3.16403            -0.06112            -3.61901
W              -3.94175             3.05010            -1.69987
H              -0.31062            -4.89788             0.76536
H              -0.30902            -4.89411            -0.78912
H               0.31734             4.89720            -0.76213
H               0.31570             4.89346             0.79236
H               1.56088            -1.61056            -2.65678
H              -1.55110             1.62462            -2.64976
H               1.55791            -1.62526             2.65300
H              -1.55405             1.60992             2.66005
102
H4[Zn4(H2O)2(PW9O34)2]^6-, pbe0/tzvp, site K protonated
O               4.28158            -4.31374             2.78230
O               2.99384            -0.20020             5.23784
O               5.83276            -2.39601             1.32970
O              -1.68389            -4.48983             2.37419
O               3.88097            -1.50625             2.90571
O               4.19200            -3.86291            -0.00989
O               8.13824            -1.53747            -0.00343
O               2.16638            -3.07323             1.51377
O               0.17885            -4.83434            -0.01280
O               4.73523             1.03428             3.33720
O              -2.31022            -1.95235             3.42357
O               6.24507             0.19850             1.27251
O              -2.99521             0.17188             5.23807
O               1.38190            -0.49916             3.01837
O               5.83296            -2.38879            -1.34132
O              -4.15383            -3.25164             1.98968
O               4.28207            -4.29882            -2.80430
O               6.89553             2.62661             2.49017
O              -0.43583            -2.11428             1.52179
O               3.78403            -1.24077            -0.00302
O              -6.89622            -2.64005             2.47452
O              -4.73608            -1.05237             3.33051
O               2.30932             1.93376             3.43463
O               2.16662            -3.06496            -1.52961
O              -2.27682            -3.13021            -0.00873
O              -1.38254             0.48250             3.02072
O               3.16705             0.83083             1.25447
O              -1.68310            -4.47691            -2.39870
O               6.24534             0.20534            -1.27001
O               1.36785            -0.42391            -0.00104
O               4.15323             3.24074             2.00810
O              -3.16706            -0.83752             1.24944
O               3.88145            -1.49074            -2.91306
O              -5.50646            -2.31655            -0.00690
O              -0.43546            -2.10599            -1.53330
O               5.50631             2.31639             0.00681
O              -3.88152             1.49055             2.91286
O              -4.15328            -3.24081            -2.00816
O               0.43539             2.10590             1.53321
O               3.16728             0.83754            -1.24951
O              -6.24540            -0.20547             1.26992
O               1.68300             4.47681             2.39864
O              -1.36770             0.42388             0.00092
O               6.89616             2.63992            -2.47457
O              -3.16681            -0.83082            -1.25465
O               1.38251            -0.48269            -3.02083
O               4.73604             1.05225            -3.33063
O              -6.89561            -2.62672            -2.49029
O               2.27672             3.13020             0.00865
O              -2.16667             3.06477             1.52951
O              -2.30940            -1.93388            -3.43472
O              -3.78375             1.24084             0.00290
O              -4.28208             4.29864             2.80420
O              -5.83306             2.38872             1.34124
O               0.43576             2.11424            -1.52188
O               4.15379             3.25156            -1.98977
O              -6.24513            -0.19861            -1.27261
O               2.99514            -0.17192            -5.23821
O              -4.73528            -1.03441            -3.33728
O              -1.38193             0.49900            -3.01847
O              -8.13830             1.53732             0.00336
O               2.31014             1.95224            -3.42365
O              -0.17872             4.83430             0.01275
O              -4.19203             3.86285             0.00980
O              -2.16645             3.07304            -1.51386
O              -5.83286             2.39593            -1.32977
O              -3.88104             1.50608            -2.90572
O               1.68382             4.48975            -2.37430
O              -2.99392             0.20013            -5.23789
O              -4.28163             4.31357            -2.78239
P               2.85663            -0.01803             0.00018
P              -2.85645             0.01800            -0.00030
Zn              0.89052            -2.80271            -0.00735
Zn             -0.00016            -0.00442             1.64138
Zn              0.00018             0.00445            -1.64149
Zn             -0.89050             2.80289             0.00725
W               3.94532            -3.02824             1.70327
W               2.99982             0.03106             3.54126
W               6.45053            -1.28269            -0.00275
W              -2.33523            -2.98103             1.89045
W               3.94561            -3.01902            -1.71858
W               5.54046             1.81293             1.85224
W              -3.00072            -0.05026             3.54027
W              -5.54099            -1.82302             1.84121
W              -2.33472            -2.97077            -1.90712
W               2.33467             2.97069             1.90704
W               5.54092             1.82288            -1.84129
W              -5.54054            -1.81304            -1.85233
W               3.00066             0.05012            -3.54040
W              -3.94566             3.01887             1.71844
W              -6.45058             1.28258             0.00269
W               2.33520             2.98096            -1.89054
W              -2.99987            -0.03121            -3.54132
W              -3.94539             3.02809            -1.70334
H              -0.38035            -5.01122             0.75996
H              -0.38018            -5.00694            -0.78664
H               0.38051             5.01113            -0.76000
H               0.38030             5.00682             0.78662
H              -0.14957             2.29545            -2.27616
H               0.14947            -2.29538             2.27611
H              -0.15021             2.28316             2.28821
H               0.15012            -2.28311            -2.28834
