80
(acrolein)(water)24
O    0.9811722    1.8276019    0.4257696
C    0.7425522    0.8443480   -0.2520274
H    1.4291002    0.5495159   -1.0747064
C   -0.4275408   -0.0204721   -0.0638324
H   -1.1211298    0.2440349    0.7359406
C   -0.6149408   -1.0827751   -0.8523604
H    0.0939492   -1.3242551   -1.6461394
H   -1.4747308   -1.7411820   -0.7358794
O   -3.5076958   -2.8691480   -0.0304044
H   -3.8076958   -3.8191481   -0.0104044
H   -3.9076958   -2.3691481    0.7395956
O   -2.9576958   -0.1891480    2.4185956
H   -3.7176958   -0.7991481    2.6685956
H   -2.1476958   -0.7391481    2.2185956
O   -0.7576958   -1.9191480    2.8985956
H    0.0123042   -1.2891481    2.9785956
H   -1.0876958   -2.1591481    3.7985956
O    1.6423042    0.0008519    4.4285956
H    2.3123042    0.3608519    3.7785956
H    2.0823042   -0.6291480    5.0585956
O   -1.4076958   -4.2191481    1.6885956
H   -0.9776958   -3.3691481    1.9885956
H   -2.3176958   -4.0191481    1.3095956
O    3.1023042   -0.9691481    1.0895956
H    3.4023042   -1.7991481    1.5595956
H    2.4923042   -0.4491481    1.6895956
O    3.1923042    1.3708519    2.6185956
H    4.1623042    1.2408519    2.4385956
H    2.9223042    2.3008519    2.3385956
O   -2.9876958    0.3908519    5.0185956
H   -3.8976958    0.7908520    5.1285956
H   -2.8476958    0.1308519    4.0685956
O    5.1423042    0.9308519    0.3895956
H    5.4923042    1.0708519    1.3195956
H    4.4523042    0.2108519    0.3995956
O   -3.6576958   -1.9591481   -2.5204044
H   -3.7976958   -2.4091480   -1.6304044
H   -2.8176958   -2.3091481   -2.9404044
O    2.1023042   -0.4491481   -3.7504044
H    1.3523042   -0.4291481   -4.4104044
H    2.8823042    0.0408519   -4.1204044
O   -1.0676958   -2.8691480   -3.4104044
H   -0.5176958   -3.3391481   -2.7204044
H   -1.5076958   -3.5391480   -4.0004044
O    3.0823042    2.6508520   -1.6404044
H    2.6323042    2.5208520   -0.7604044
H    3.6123042    1.8308519   -1.8604044
O   -0.5676958    1.7408519    4.2885956
H    0.2623042    1.1908519    4.3585956
H   -1.3376958    1.2508519    4.6985956
O   -0.7476958    5.4008519   -1.0904044
H   -0.1476958    5.2708519   -0.3004044
H   -0.9976958    4.5108520   -1.4704044
O    0.4523042   -4.3691480   -1.6704044
H   -0.0376958   -4.7791480   -0.9004044
H    1.3323042   -4.8191481   -1.7904044
O    3.3823042   -4.4891481   -1.8204044
H    3.7423042   -4.7391481   -0.9104044
H    3.1923042   -3.5091481   -1.8404044
O    0.0123042   -1.0491481   -5.3004044
H   -0.7176958   -0.3691480   -5.3804044
H   -0.2376958   -1.7391480   -4.6204044
O    2.9423042   -1.9491481   -1.4804044
H    2.7323042   -1.5691481   -0.5804044
H    2.5523042   -1.3591481   -2.1904044
O    1.4223042    3.1608519   -3.9504044
H    2.1723042    2.9608520   -4.5804044
H    1.7423042    3.0908520   -3.0104044
O   -4.8176958    1.8508520    1.1595956
H   -4.0476958    1.2408519    1.3395956
H   -4.7076958    2.2508519    0.2495956
O   -4.6876958    0.3608519   -2.4804044
H   -4.3276958   -0.5491480   -2.2804044
H   -4.9076958    0.4208519   -3.4504044
O    1.2823042    5.2808520    0.9195956
H    1.9023042    5.3508519    1.6995956
H    0.4023042    4.9208520    1.2295956
O   -1.2076958    3.7108520    2.2185956
H   -2.2076958    3.7408519    2.2485956
H   -0.8776958    3.0008519    2.8385956
289
iodide-(water)96 snapshot 0
I         7.150000        7.150000        7.150000
O         9.689979       12.428324       13.297628
H         9.773519       13.192467       13.910608
H         8.906601       11.915586       13.387494
O         2.665582        2.846118        3.674695
H         3.316043        2.177135        3.765950
H         3.014039        3.656155        3.297084
O        12.589297        2.243385       11.899176
H        12.219132        2.479084       11.099081
H        12.156016        2.768966       12.623588
O         1.693548        8.873619       10.147621
H         1.745740        7.979304        9.832456
H         1.818679        9.499439        9.451579
O        10.746071        3.824673       13.169071
H        11.465343        4.418540       12.899765
H        10.920808        3.780040       14.145619
O        12.410033       11.428666       11.116495
H        11.718905       10.736510       11.162514
H        12.397421       11.712976       10.195690
O        14.260890        9.703714       11.856016
H        13.754258       10.527047       11.581831
H        14.899319        9.399607       11.192926
O         3.220005        5.074439        2.296968
H         3.953978        5.699636        2.329491
H         3.585511        4.564407        1.527353
O         5.114993        1.350141        3.520890
H         5.476494        1.546627        2.648008
H         5.629963        1.986303        4.004692
O        12.936230        2.359726        3.376700
H        13.619724        1.906760        2.801283
H        12.306296        2.725771        2.784755
O         1.701747        6.303384        9.574700
H         2.052750        6.300177        8.658138
H         0.834718        5.841110        9.573966
O        12.479814        7.994386       11.620263
H        11.808512        8.282385       10.982839
H        13.235284        8.648212       11.627747
O         5.485272        6.564194       10.493082
H         6.354228        6.918317       10.303531
H         4.963661        7.366550       10.686379
O         2.948002        5.935297        6.967409
H         2.444669        5.140486        6.709082
H         3.694152        5.523352        7.447095
O         0.770021        8.543278        5.712366
H         1.416523        7.968719        5.321553
H         0.228387        8.058452        6.340353
O         6.760959        2.682475        5.419239
H         7.584876        2.251120        5.735757
H         7.018831        3.593409        5.152601
O         0.611935       13.523593        4.884678
H         0.474085       14.207510        5.563511
H         0.178301       12.769256        5.241088
O        13.436198        5.670657        9.539932
H        12.887551        4.850941        9.419173
H        13.262627        5.946909       10.451532
O         5.404338       10.560956        0.296331
H         4.549782       10.053962        0.380153
H         5.175827       11.463858        0.453974
O         3.649647       13.392279       12.609378
H         3.775236       13.294504       13.514848
H         4.495881       13.720113       12.237394
O        11.528129       10.663588        2.982213
H        11.414174       10.870496        2.011242
H        11.358063       11.498548        3.466488
O        13.017250        5.524168       12.354051
H        13.806269        5.393129       12.924622
H        12.882369        6.480408       12.205656
O        10.370296        9.671894       10.540046
H        10.069061        9.685944        9.614829
H         9.649531        9.303934       11.044912
O        11.500920        1.135234        5.311404
H        11.672931        1.431611        6.226269
H        12.112387        1.544748        4.679595
O         4.087371       10.529671        4.493688
H         4.026071       10.863132        5.382654
H         3.632420        9.703133        4.632184
O         1.481071        3.727970        6.244395
H         0.598464        4.030760        5.931713
H         1.982895        3.593117        5.463647
O         5.105955        4.177045       12.497847
H         5.066116        5.116515       12.535516
H         4.332654        3.950793       11.973519
O         3.434256        8.678648        0.770582
H         3.558665        7.922838        0.129832
H         2.472679        8.785710        0.761658
O        10.442172       14.125727        0.957738
H        10.089270       13.987110        1.908216
H        11.297706       13.607146        0.996586
O         8.291421        6.228508       10.624976
H         9.058565        5.769859       10.229155
H         7.944787        5.496992       11.162610
O        10.251223        8.954292        7.538162
H        11.192322        8.624312        7.672200
H         9.631514        8.188955        7.345262
O         7.632831       12.853440        6.899246
H         7.681769       13.612409        7.488757
H         7.283740       13.114055        6.037043
O         8.897777       13.788793        3.277586
H         9.576302       13.266802        3.879142
H         7.968843       13.580651        3.417963
O        11.370115        8.026589       14.078050
H        11.638546        8.067296       13.168701
H        11.360999        9.009282       14.292590
O        10.078295        4.698378        5.142550
H        10.534828        5.526102        5.218071
H         9.161338        5.001351        4.880395
O         8.071885        8.951632        4.366094
H         7.940364        8.576421        5.258082
H         7.738698        9.848041        4.357600
O         7.408041        3.301972       11.443566
H         6.695431        3.592269       11.985376
H         7.948230        2.807025       11.995281
O        10.059602       13.455582       10.710425
H        10.071104       13.084822       11.579760
H        10.827320       12.996493       10.273184
O         9.704780        3.909257        7.977679
H         9.612335        4.361485        7.095759
H         8.795191        3.779328        8.285907
O        11.366390       10.623073        0.172485
H        12.065160       11.246343        0.288259
H        10.706093       11.117867       -0.407804
O         0.776202        0.976515        2.728893
H         0.806302        0.280707        3.421236
H         1.435123        1.635295        3.042158
O         6.079618       11.079116       10.938641
H         6.270778       10.882514       10.021401
H         6.900628       11.152245       11.386681
O         8.951844        8.105612       12.314660
H         9.717502        7.969611       12.899779
H         8.883806        7.283621       11.679490
O        13.973491        7.403995        2.070392
H        13.308717        6.765104        1.762369
H        14.084860        8.119765        1.367043
O         2.043475       13.608204        8.354737
H         1.815708       13.681466        9.306930
H         3.009118       13.654490        8.297742
O         7.661046        4.731404        3.803711
H         8.230893        4.061504        3.350512
H         7.543647        5.487799        3.105496
O        13.398397       13.552727       12.309715
H        12.848968       12.929606       11.951242
H        12.898985       14.366292       12.342807
O         6.311630       13.203838        4.271980
H         5.851974       13.977308        3.881527
H         5.928605       12.431651        3.847874
O        13.186755       12.951933        0.602736
H        13.923910       12.671152        1.222532
H        13.597526       12.981091       -0.233916
O         0.746400       11.514310        2.113566
H         1.615580       11.865926        2.334010
H         0.344377       11.210211        2.980569
O         7.632430       10.596666       12.964060
H         8.000781        9.744006       12.848764
H         6.880256       10.489440       13.561176
O        12.390660        0.873369        7.974935
H        12.221302        0.103584        8.436054
H        13.336448        0.854131        7.724275
O         5.288893        2.089668        7.606956
H         5.743225        2.124998        6.701537
H         5.072922        2.995920        7.826272
O         4.091206        6.873227       13.181975
H         5.067218        6.990385       13.181203
H         3.942512        7.568772       12.465205
O         1.578280       13.878691       11.036814
H         0.817910       13.495790       11.452461
H         2.311993       13.464527       11.568108
O         7.454741        6.900249        1.991292
H         6.624883        7.231791        2.461334
H         8.084662        7.440892        2.530884
O        11.224829        6.262612        1.678742
H        11.308778        6.887083        0.897820
H        10.877097        6.802658        2.347672
O        10.832018       12.732553        4.933350
H        10.502204       12.318416        5.724151
H        11.268919       13.552224        5.192746
O         0.460427        9.457838       14.685610
H         0.180565        9.708879       13.760791
H         0.634300       10.222697       15.204518
O        10.555191        8.126044        3.712544
H         9.651053        8.236694        4.135865
H        10.793318        9.054250        3.510065
O        11.853289        6.686495        5.565914
H        12.430992        6.157967        5.027912
H        11.377409        7.262041        4.968844
O         1.173355        2.219080       11.641475
H         0.204682        2.334287       11.701147
H         1.416431        1.285841       11.419243
O         7.916336       14.166555        9.339170
H         8.016899       15.118363        9.399961
H         8.686328       13.753942        9.855762
O         7.667499        2.659894        8.994001
H         6.854290        2.600840        8.410110
H         7.446580        3.104560        9.817788
O         5.797821       13.674035       10.902667
H         5.887821       12.706099       10.681993
H         6.542366       14.099628       10.402534
O         9.951639       11.602475        7.248178
H         8.979578       11.881079        7.017188
H         9.935011       10.618806        7.292073
O        13.924830       10.805593        4.245937
H        14.172688        9.977969        4.756755
H        13.205894       10.525637        3.714855
O         4.055355       11.535991        6.789337
H         4.863837       11.378311        7.379381
H         4.096719       12.475307        6.537227
O         8.371878        1.833167        0.235094
H         9.177633        1.405738        0.510980
H         8.483030        2.757017        0.125869
O        13.082636        7.771124        7.653076
H        12.596647        7.352120        6.877084
H        13.145604        7.071775        8.328691
O         4.872862        7.403886        2.561874
H         4.627910        7.567169        3.461086
H         4.192708        7.905983        1.993883
O         1.693310       10.240773        7.727195
H         1.340161        9.578659        7.070677
H         2.406326       10.758449        7.404619
O         4.420811        7.781532        5.212791
H         3.906872        7.175665        5.779363
H         5.283330        7.754012        5.649003
O         4.734473        4.657456        8.490352
H         5.158488        5.370367        8.964983
H         4.207592        4.189427        9.177663
O         8.449080        4.628699        0.304045
H         7.934779        5.376136        0.087191
H         9.201309        4.636787       -0.304937
O         4.601814       13.969094        8.449836
H         4.898581       14.015963        9.374433
H         4.636237       14.889185        8.114438
O         0.177340       12.311925        7.438561
H         0.930781       12.843560        7.699896
H         0.468799       11.372733        7.741477
O         1.215210        5.361452       13.949968
H         1.992820        5.918246       13.740865
H         1.614949        4.504390       14.246147
O         1.812706        2.521023       -0.079886
H         1.298877        1.986783        0.530510
H         1.494849        2.318412       -0.942403
O         2.985734       12.580610        3.524968
H         3.293893       11.743646        3.937586
H         2.305390       12.914264        4.114055
O         1.501473        6.580652        3.784552
H         0.728949        6.968734        3.293347
H         2.139737        6.285480        3.123608
O         9.063251        1.485798        6.690581
H         9.366365        2.262235        7.111594
H         9.573046        1.372344        5.888100
O         9.341019        2.230557        3.406783
H         8.896984        1.399638        3.141243
H        10.080012        1.904292        3.952607
O         4.206913        8.847444       11.383126
H         3.391887        9.146608       10.962943
H         4.835875        9.585898       11.376102
O         6.345505       10.788637        2.992592
H         6.293299       10.650759        2.075259
H         5.518467       10.470939        3.390429
O         6.851487        6.942554       -0.604182
H         6.907812        7.198185        0.320456
H         7.440051        7.599013       -1.065582
O        13.753641        4.923935        4.759761
H        13.362331        4.155291        4.319118
H        14.536687        5.219522        4.231697
O         5.988629        1.360802        1.009097
H         5.591892        2.100834        0.529305
H         6.967097        1.408609        0.900108
O        12.072937       12.322239        8.591719
H        11.375171       12.052049        7.986425
H        12.922214       12.271454        7.934895
O         4.254641        3.401059        0.558782
H         4.655461        3.655060       -0.242174
H         3.517694        2.757963        0.341845
O         4.536633       13.200782        1.168767
H         4.051300       13.040958        2.000586
H         5.038613       14.011676        1.287502
O        11.159382        3.733143        1.641835
H        10.470222        3.412322        2.227329
H        11.213737        4.701961        1.662126
O        11.904652        3.295266        9.382502
H        12.379908        2.572302        8.923600
H        11.167391        3.471460        8.832756
O         0.691949        1.133608        6.923424
H         1.092817        2.009174        6.679483
H         1.283974        0.739145        7.550928
O         6.225113       10.794685        7.938636
H         6.863621       11.491833        7.684738
H         6.470272        9.880594        7.606607
O         3.008113        4.102199       10.686911
H         2.308381        3.500014       10.743076
H         2.533537        4.989465       10.643367
289
iodide-(water)96 snapshot 1
I         7.150000        7.150000        7.150000
O         9.590920       12.220214       13.147689
H         9.369790       13.021461       13.654154
H         8.776851       11.759890       13.064854
O         2.854233        2.599569        3.769284
H         3.696416        2.138589        3.744537
H         2.985552        3.411149        3.224837
O        12.594489        2.161445       11.847717
H        12.127804        2.558264       11.054381
H        11.926844        2.344282       12.587155
O         1.806784        8.834070       10.075090
H         1.553035        7.922343        9.794612
H         1.604013        9.305815        9.230175
O        10.671290        3.918623       13.134746
H        11.314578        4.532184       12.773807
H        10.893083        3.771925       14.034850
O        12.299994       11.645130       11.113758
H        11.487959       11.202436       11.442487
H        12.132333       11.938242       10.169778
O        14.338943        9.725463       11.930365
H        13.797036       10.518513       11.645580
H        15.077024        9.634490       11.273443
O         3.448342        5.040189        2.387082
H         3.844188        5.913227        2.468142
H         3.921749        4.512908        1.663243
O         5.200168        1.185541        3.528654
H         5.572075        1.325995        2.562350
H         5.727198        1.676432        4.145858
O        12.927028        2.779619        3.351815
H        13.627821        2.172927        3.023966
H        12.411473        3.080462        2.596046
O         1.924019        6.128305        9.436007
H         2.234707        5.960755        8.534042
H         0.931134        6.004599        9.436902
O        12.443159        7.864560       11.572264
H        11.839013        8.414751       11.039495
H        13.234850        8.455200       11.715598
O         5.670263        6.732299       10.375700
H         6.240109        7.026632        9.667538
H         5.027080        7.461007       10.546069
O         2.823030        5.919954        6.965404
H         2.359569        5.145110        6.607772
H         3.569816        5.445579        7.425534
O         0.634593        8.443765        5.548290
H         0.796881        7.694354        4.968048
H         0.274270        8.143159        6.374770
O         6.893007        2.850080        5.528121
H         7.657636        2.307497        5.768545
H         7.183545        3.645278        5.081884
O        14.768671       13.460585        4.806180
H        14.682593       14.076559        5.562623
H        14.238939       12.666382        4.980827
O        13.379740        5.633235        9.489865
H        12.990907        4.839944        9.064854
H        13.240171        5.408788       10.440872
O         5.587275       10.412922        0.413873
H         4.713226        9.879118        0.419050
H         5.207692       11.273919        0.469299
O         3.738217       13.374288       12.578198
H         4.050966       13.107858       13.403029
H         4.515605       13.847962       12.231245
O        11.280053       10.610521        3.247989
H        11.153369       10.720094        2.268224
H        11.120167       11.442635        3.789853
O        13.001201        5.330201       12.107640
H        13.843300        5.309466       12.637150
H        12.743162        6.261671       11.933023
O        10.563691        9.483919       10.708528
H        10.392341        9.199954        9.772471
H         9.828526        9.105652       11.211327
O        11.614563        1.148531        5.413987
H        12.164931        1.141500        6.228774
H        12.027240        1.731427        4.808558
O         4.220777       10.271773        4.548224
H         4.200410       10.955884        5.263988
H         4.286521        9.344099        4.889058
O         1.623622        3.653048        5.959491
H         0.776807        3.902114        5.536141
H         2.219880        3.294919        5.252142
O         5.030293        4.204208       12.287598
H         5.144317        5.146851       12.193710
H         4.184382        4.093193       11.765252
O         3.326142        8.882618        0.588728
H         3.525827        8.144667        0.039366
H         2.385901        9.165480        0.473724
O        10.547084       14.313135        0.830269
H        10.119440       14.069916        1.706935
H        11.337193       13.752636        0.743112
O         8.626099        6.099936       10.648273
H         8.127815        6.212025        9.832248
H         8.321743        5.241685       10.985489
O        10.429460        8.804176        7.357650
H        11.352160        8.436046        7.463933
H         9.945686        8.149615        6.808008
O         7.561430       12.725595        6.602719
H         7.530336       13.426337        7.233696
H         6.949998       12.946099        5.856996
O         8.987915       13.683537        3.233642
H         9.429575       13.295527        4.005427
H         8.151066       13.794755        3.682651
O        11.234820        8.084281       13.927656
H        11.701276        7.918706       13.106503
H        11.332172        9.054676       14.205884
O         9.990332        4.489382        5.377651
H        10.607261        5.230929        5.401195
H         9.153878        4.897136        5.082089
O         7.969771        9.150142        4.298014
H         7.544628        8.707823        5.037037
H         7.263101        9.723141        3.925037
O         7.467572        3.363268       11.746330
H         6.477857        3.444713       11.959305
H         7.905303        3.006618       12.483796
O        10.079067       13.757910       10.868429
H         9.935955       13.188540       11.639565
H        10.795144       13.359142       10.432955
O         9.847996        4.099709        8.039258
H         9.735722        4.423733        7.118629
H         8.926456        3.944715        8.339252
O        11.344375       10.876992        0.475144
H        12.037294       11.580203        0.416029
H        10.658325       11.222606       -0.093471
O         0.826835        0.983355        2.782151
H         0.614112        0.261145        3.347564
H         1.617102        1.474929        2.953684
O         5.967731       10.845220       10.831492
H         6.296159       10.751401        9.926037
H         6.661386       10.570539       11.419054
O         9.068161        8.078603       12.381271
H         9.669188        7.775921       13.114019
H         8.986750        7.307415       11.879583
O        13.938914        7.531994        2.084175
H        13.052413        7.185398        1.869550
H        14.170469        8.221299        1.368284
O         2.107686       13.824628        8.506009
H         1.826845       13.898349        9.468306
H         3.078565       14.102761        8.407804
O         7.566234        4.813189        3.636640
H         7.815495        4.141848        2.946164
H         7.411457        5.637986        3.190205
O        13.431767       13.904427       12.130521
H        12.913396       13.231145       11.545506
H        13.036448       14.822898       12.092726
O         6.284233       13.139482        4.470120
H         5.760805       13.842689        4.014190
H         6.168460       12.347937        3.931023
O        12.931229       12.904807        0.417860
H        13.692638       12.531342        0.959321
H        13.282129       13.047549       -0.475648
O         0.838634       11.300243        1.950914
H         1.560215       11.834404        2.346079
H         0.477178       10.894490        2.737420
O         7.687553       10.299548       13.081273
H         8.127884        9.484480       12.980844
H         6.921597       10.234480       13.697506
O        12.651634        0.977075        8.346712
H        12.517601        0.093715        8.608623
H        13.608592        1.089769        8.084017
O         5.291580        2.217098        7.468390
H         5.782533        2.406827        6.677618
H         4.912738        3.049141        7.694603
O         4.247882        6.973426       13.199632
H         5.159890        6.785543       13.422075
H         4.264337        7.736148       12.627042
O         1.477771       13.966416       11.007606
H         0.608673       13.722866       11.422073
H         2.291724       13.702073       11.524570
O         7.449025        7.187883        2.161598
H         6.502147        7.377109        2.228713
H         7.971786        7.670527        2.788206
O        10.982410        6.365752        1.829800
H        10.982050        6.975939        1.050713
H        10.566963        6.820322        2.499687
O        10.822096       12.797514        4.852278
H        10.645514       12.449607        5.731162
H        11.289067       13.636396        4.970674
O         0.707832        9.298623       14.558604
H         0.367138        9.602955       13.643708
H         0.760593       10.152205       15.106009
O        10.363086        8.168674        3.709496
H         9.496379        8.365595        4.112010
H        10.621799        9.079530        3.449484
O        11.715349        6.666123        5.446562
H        12.471609        6.340211        4.993682
H        11.389732        7.427451        4.874528
O        15.130130        2.314639       11.735433
H        14.166025        2.424078       12.030463
H        15.310475        1.375014       11.455999
O         8.005899       14.149610        9.225310
H         8.059332       15.101745        9.172903
H         8.699837       13.898770        9.853518
O         7.582024        2.648101        9.043113
H         6.720460        2.705526        8.556165
H         7.469828        3.047522        9.964238
O         5.982563       13.820134       11.016932
H         6.070719       12.826867       11.061731
H         6.651149       14.177017       10.423852
O         9.931293       11.643787        7.033762
H         9.020471       11.853045        6.993201
H         9.995045       10.671953        6.992243
O        13.885700       10.775556        4.431744
H        14.243201        9.936239        4.879873
H        13.028903       10.582121        4.081666
O         3.980069       11.732652        6.949868
H         4.847990       11.519755        7.258012
H         4.023251       12.648870        7.277343
O         8.683189        1.852922        0.154600
H         9.483223        1.393005        0.428304
H         8.813213        2.688396        0.520686
O        12.915730        7.661785        7.659705
H        12.531549        7.191523        6.894274
H        12.934081        7.008468        8.353760
O         4.797955        7.476549        2.563300
H         4.479903        7.571858        3.453789
H         4.234148        8.088696        2.019451
O         1.809988        9.966465        7.701537
H         1.869331        9.515537        6.816544
H         2.467532       10.639848        7.676242
O         4.355140        7.688360        5.224355
H         3.449995        7.429375        5.519513
H         4.877567        7.177111        5.891764
O         4.629413        4.591996        8.563094
H         5.332139        5.164788        8.771638
H         4.172473        4.357052        9.401787
O         8.518514        4.443929        0.414946
H         7.728501        4.866000        0.132767
H         9.088408        4.433064       -0.370408
O         4.782921       13.991517        8.385586
H         5.072977       13.908406        9.298801
H         5.045298       14.855282        8.002450
O        -0.078175       12.079419        7.505032
H         0.520385       12.845997        7.667999
H         0.542478       11.268036        7.488499
O         0.992144        5.126364       13.628996
H         1.934964        5.499533       13.637897
H         1.094352        4.189591       13.780556
O         2.003626        2.328395       -0.184586
H         1.711457        1.639447        0.413926
H         1.712865        2.149832       -1.105680
O         2.860368       12.753146        3.414922
H         3.288126       11.909338        3.778474
H         2.283514       13.036195        4.160227
O         1.340323        6.429375        3.704919
H         0.882514        6.878530        2.954808
H         2.089868        5.999324        3.299728
O         9.021795        1.585243        6.433210
H         9.045326        1.919478        7.283445
H         9.907556        1.507186        6.052324
O         9.368921        2.558871        3.286136
H         9.518991        1.598838        3.449380
H         9.268984        2.966078        4.141870
O         4.054265        9.006276       11.385402
H         3.162266        9.230664       11.081250
H         4.638592        9.709241       11.079060
O         6.224721       10.792398        2.959810
H         6.086596       10.633729        2.039685
H         5.401947       10.422650        3.420782
O         6.856695        6.876795       -0.569830
H         7.143488        7.186597        0.321086
H         7.255340        7.513092       -1.202942
O        13.888041        4.953703        4.798563
H        13.408679        4.263814        4.313097
H        14.511326        5.389113        4.229332
O         6.051612        1.332465        1.003582
H         5.514808        2.104638        0.758095
H         6.986484        1.620652        0.746156
O        12.069354       12.632733        8.703210
H        11.284674       12.300166        8.219300
H        12.850068       12.395714        8.134976
O         4.295341        3.245645        0.545625
H         4.602371        3.703962       -0.255386
H         3.433887        2.855404        0.280691
O         4.849890       13.295985        0.900155
H         4.350823       13.472826        1.707608
H         5.419337       14.039005        0.804541
O        11.141983        3.648032        1.416077
H        10.486610        3.310468        2.056687
H        11.096725        4.643920        1.580139
O        12.003881        3.220651        9.492379
H        12.218804        2.344612        9.052553
H        11.166847        3.483842        9.131090
O         0.783865        0.930018        6.920438
H         1.098302        1.837162        6.607577
H         1.452310        0.567703        7.563729
O         6.257857       10.632113        8.114180
H         6.752666       11.330135        7.598947
H         6.426791        9.736838        7.716269
O         2.966957        3.997267       10.728253
H         2.240703        3.421864       10.735512
H         2.577676        4.826199       10.438285
289
iodide-(water)96 snapshot 2
I         7.150000        7.150000        7.150000
O         9.471194       12.117091       13.069158
H         9.385824       12.934483       13.563629
H         8.571057       11.705619       12.944301
O         3.128058        2.421282        3.761381
H         4.059353        2.125713        3.745962
H         3.203428        3.306648        3.332221
O        12.228906        2.077454       11.776976
H        12.200749        2.567233       10.942313
H        11.468487        2.424248       12.321074
O         1.779052        8.750091        9.931277
H         1.539986        7.805779        9.794394
H         1.893223        9.286234        9.093459
O        10.876383        4.043646       13.099347
H        11.501253        4.575214       12.602018
H        11.229245        3.879746       13.982440
O        12.379875       11.688918       11.184804
H        11.652308       11.040413       11.242024
H        12.230650       12.079554       10.310956
O        14.372809        9.868116       11.926392
H        13.871563       10.650747       11.657108
H        14.995597        9.733043       11.259920
O         3.639129        4.965003        2.526682
H         4.004777        5.857216        2.635218
H         4.064054        4.570851        1.747789
O         5.499284        1.224152        3.787339
H         5.866142        1.345725        2.918014
H         6.054190        1.834527        4.323153
O        12.991823        2.951177        3.398435
H        13.790241        2.468251        3.092953
H        12.480992        3.306800        2.637079
O         1.659989        6.034719        9.435762
H         2.043813        6.008750        8.538424
H         0.773651        5.677072        9.260442
O        12.588590        7.837218       11.697956
H        11.830342        8.198883       11.232463
H        13.300884        8.485364       11.613761
O         5.778260        6.963753       10.167244
H         5.982630        7.067668        9.237950
H         5.259557        7.752513       10.475142
O         2.832177        5.783519        6.835966
H         2.384012        5.096466        6.294229
H         3.578457        5.386188        7.355989
O         0.525340        8.421172        5.653032
H         0.797411        7.736704        5.047680
H        -0.144151        8.008337        6.196631
O         6.854225        2.891376        5.205459
H         7.698064        2.482837        5.561906
H         7.071938        3.676893        4.654095
O         0.510278       13.372864        4.559162
H         0.625186       13.941071        5.335559
H         0.072269       12.539772        4.768497
O        13.574601        5.444342        9.265163
H        13.248421        4.528114        9.197147
H        13.279512        5.616366       10.166803
O         5.576509       10.557318        0.466423
H         4.847826        9.895475        0.423492
H         5.277919       11.465935        0.334227
O         3.672206       13.468119       12.485271
H         4.118340       13.612011       13.293502
H         4.312056       13.696267       11.814842
O        11.284984       10.653632        3.436902
H        11.126288       10.610538        2.475771
H        11.126605       11.601280        3.780208
O        12.872684        5.147753       12.019988
H        13.708893        4.863059       12.427087
H        12.944215        6.089492       12.115967
O        10.614806        9.357404       10.528873
H        10.456637        9.313132        9.547834
H         9.800730        9.069225       10.982894
O        11.772663        1.167024        5.527524
H        12.291095        1.121096        6.379965
H        12.182527        1.827048        4.993326
O         4.174671       10.182479        4.781423
H         4.233822       10.596117        5.682181
H         3.894842        9.250394        4.984858
O         1.696638        3.409735        5.855023
H         0.973407        3.727338        5.303929
H         2.262229        3.022884        5.111044
O         4.933045        4.413192       12.260482
H         4.771492        5.254302       12.696090
H         4.239010        4.263449       11.597115
O         3.519258        8.954496        0.579054
H         3.826469        8.162415       -0.010496
H         2.635519        9.173326        0.319292
O        10.375374       14.286566        0.834355
H         9.931716       14.113686        1.623037
H        11.275291       14.077358        0.936044
O         8.988826        5.785833       10.777383
H         8.146050        6.071998       10.427974
H         8.896728        4.955476       11.283176
O        10.510113        9.019768        7.443698
H        11.237507        8.409851        7.516201
H         9.716023        8.516633        7.623001
O         7.490652       12.372094        6.873354
H         7.467709       13.094267        7.477668
H         7.074202       12.632237        6.020427
O         9.089709       13.967419        3.059513
H         9.630017       13.614307        3.728180
H         8.243993       13.555267        3.277321
O        11.091547        8.318812       -0.338422
H        11.692944        8.220232       -1.092700
H        11.236639        9.196994        0.055425
O         9.749121        4.404109        5.497869
H        10.176932        5.238265        5.698838
H         8.933909        4.664924        5.035993
O         7.793909        9.207875        4.294271
H         7.449383        8.758621        5.085988
H         7.093469        9.703690        3.817163
O         7.753699        3.541723       11.933401
H         6.817331        3.752443       11.953858
H         7.956823        2.959686       12.660012
O        10.092340       14.025055       10.948534
H         9.899032       13.306809       11.582295
H        11.024034       14.134757       10.811491
O         9.933478        4.112194        8.295857
H         9.891188        4.434129        7.397919
H         9.124167        4.068695        8.806293
O        11.238281       10.747751        0.745465
H        11.998087       11.349196        0.703936
H        10.573400       11.246838        0.319832
O         0.669069        1.287011        2.706321
H         0.488451        0.451152        3.128680
H         1.616102        1.391703        2.773119
O         5.937551       10.819875       10.782278
H         6.289829       10.688521        9.903884
H         6.513991       10.434181       11.447549
O         9.028055        7.914430       12.320289
H         9.747889        7.897039       12.924295
H         9.081388        7.030632       11.763658
O        13.799680        7.749836        2.021415
H        13.176495        7.078622        1.741983
H        14.064310        8.163370        1.201075
O         2.127186       13.864544        8.614273
H         1.957201       14.050394        9.502871
H         3.125993       13.993667        8.556130
O         7.610869        4.835705        3.452286
H         8.233676        4.308289        2.854695
H         7.502312        5.602558        2.956125
O        13.214987       14.056228       12.182988
H        12.668394       13.232734       11.838700
H        12.807570       14.869995       11.971899
O         6.336812       13.071820        4.320584
H         5.918118       13.885601        4.022373
H         6.222231       12.298699        3.752139
O        13.030055       12.967443        0.270081
H        13.873710       12.584969        0.635666
H        13.114411       13.345337       -0.606854
O         0.753036       11.434689        1.896577
H         1.534674       11.858196        2.286496
H         0.270446       11.126328        2.639697
O         7.636511       10.144710       12.970757
H         7.988925        9.249264       12.911155
H         6.885254       10.180935       13.644253
O        12.989909        1.048261        8.325323
H        12.521779        0.189226        8.368818
H        13.819160        0.989187        7.849726
O         5.387889        2.341948        7.495678
H         5.744939        2.506168        6.625087
H         5.010564        3.176863        7.731145
O         4.288564        7.093861       13.213516
H         5.175919        6.989275       13.544166
H         4.282260        7.760387       12.478400
O         1.548877       14.176797       11.316985
H         0.695061       14.023120       11.738283
H         2.312339       14.003487       11.886414
O         7.190051        7.494514        2.267328
H         6.257256        7.312644        2.474326
H         7.562746        7.849867        3.047029
O        11.038099        6.455920        1.884072
H        10.981657        7.019634        1.070277
H        10.696625        7.038812        2.631452
O        10.964766       12.890342        4.772110
H        10.682047       12.531693        5.692078
H        11.597649       13.627496        4.870953
O         0.841465        9.133076       14.453789
H         0.561221        9.417970       13.579690
H         0.695705        9.843826       15.025528
O        10.227361        8.239243        3.741309
H         9.332770        8.471037        4.014307
H        10.618690        9.097288        3.598204
O        11.774777        6.355651        5.323915
H        12.498933        5.881904        4.855073
H        11.546501        7.046694        4.671152
O         0.950651        2.357311       11.723711
H         0.029795        2.489641       11.873710
H         1.142212        1.435658       11.488312
O         8.029031       14.290315        9.045332
H         7.943904       15.234124        8.891533
H         8.755926       14.210713        9.654121
O         7.600273        2.588515        8.997873
H         6.743869        2.715333        8.508275
H         7.547944        2.787938        9.957640
O         6.066486       13.654928       10.903981
H         6.291128       12.708957       11.120373
H         6.795825       13.927130       10.352611
O        10.193497       11.528350        6.965448
H         9.283390       11.809483        7.020752
H        10.287875       10.566678        6.893197
O        13.865686       10.750758        4.420055
H        14.180501        9.848862        4.753920
H        12.964335       10.684911        4.137637
O         3.927225       11.630649        7.224852
H         4.464536       11.010478        7.707634
H         4.283825       12.486704        7.432198
O         8.531963        1.703939       -0.091551
H         9.347889        1.311032        0.227059
H         8.620348        2.544843        0.318173
O        12.795172        7.505529        7.506672
H        12.508451        7.106839        6.688930
H        12.990891        6.789896        8.077971
O         4.638777        7.539169        2.582170
H         4.259100        7.633815        3.484477
H         4.221904        8.168897        1.954662
O         1.991580        9.782249        7.413171
H         1.714601        9.399757        6.540673
H         2.401256       10.579526        7.171423
O         4.062030        7.507614        5.295414
H         3.578826        6.895525        5.918961
H         4.951501        7.731312        5.680598
O         4.452727        4.553964        8.724347
H         4.952500        5.085434        9.312328
H         3.769633        4.130454        9.373845
O         8.466317        4.494031        0.473731
H         7.675734        4.996349        0.193561
H         9.039666        4.651154       -0.286615
O         4.922798       14.126611        8.310618
H         5.340282       13.849634        9.128056
H         5.270773       14.984729        7.979362
O        -0.053095       11.967222        7.595376
H         0.669498       12.347459        8.128654
H         0.311342       11.170794        7.137461
O         0.856359        4.828330       13.355301
H         1.461162        5.516327       13.089852
H         1.370749        4.108224       13.726250
O         1.886319        2.121669       -0.086728
H         1.285915        1.753369        0.558170
H         1.578842        1.900236       -0.969501
O         2.739672       12.721311        3.120017
H         3.155564       12.063797        3.708312
H         2.012257       13.211513        3.551004
O         1.270946        6.407612        3.489165
H         0.816795        6.720046        2.718179
H         1.993171        5.869589        3.181331
O         9.041574        1.608413        6.255908
H         9.241211        1.929955        7.123140
H         9.909290        1.229973        6.004066
O         9.441754        2.772495        3.107615
H         9.109289        1.842464        3.229650
H         9.696520        3.146109        3.952685
O         4.150203        8.906034       11.383681
H         3.243430        8.948776       10.939352
H         4.632347        9.719400       11.075415
O         6.211396       10.908055        3.104179
H         5.953683       10.809432        2.112354
H         5.462394       10.557984        3.628884
O         6.906889        6.660382       -0.195737
H         7.192355        7.011971        0.708669
H         7.556520        7.059339       -0.801256
O        13.751993        4.930959        4.859896
H        13.464655        4.174678        4.294453
H        14.450954        5.452715        4.291168
O         6.322058        1.195729        1.093185
H         5.715363        1.970000        0.947434
H         7.172286        1.421274        0.715315
O        11.811830       12.871995        8.692431
H        11.002392       12.528624        8.248125
H        12.637438       12.417495        8.440770
O         4.443141        3.314914        0.252313
H         4.562188        3.611245       -0.736323
H         3.630960        2.877671        0.151991
O         4.962775       13.128289        0.612937
H         4.402483       13.179426        1.392585
H         5.701270       13.843493        0.687288
O        11.231593        3.583037        1.513206
H        10.414878        3.159262        1.941475
H        11.028483        4.538816        1.689752
O        12.084948        3.258585        9.443071
H        12.341105        2.506302        8.900691
H        11.207956        3.633214        9.090021
O         0.678888        1.006448        6.774369
H         1.102967        1.886033        6.548092
H         1.344548        0.578653        7.328500
O         6.456737       10.457167        8.204160
H         6.791615       11.175694        7.627854
H         6.809558        9.634305        7.802467
O         2.717662        3.932112       10.656151
H         2.011708        3.351332       10.968361
H         2.338682        4.812108       10.290596
289
iodide-(water)96 snapshot 3
I         7.150000        7.150000        7.150000
O         9.589375       12.035916       13.170289
H         9.613247       12.870456       13.689500
H         8.686312       11.634789       12.959723
O         3.192131        2.425225        3.655841
H         3.963570        1.814906        3.717483
H         3.496294        3.312498        3.316611
O        11.966708        2.076001       11.704110
H        12.214203        2.588454       10.914956
H        11.404751        2.657429       12.278446
O         1.695600        8.806517        9.878553
H         1.700134        7.796638        9.746903
H         1.865201        9.100904        8.947254
O        10.782693        3.985361       13.324439
H        11.337211        4.522285       12.696333
H        11.355625        3.892982       14.112887
O        12.338596       11.589309       11.063723
H        11.560588       11.051948       11.162603
H        12.076138       12.021116       10.286129
O        14.510767        9.880012       11.690464
H        13.892771       10.551744       11.406124
H        15.093829        9.543603       10.921551
O         3.716055        4.722867        2.472987
H         4.163955        5.565438        2.456043
H         4.028782        4.299871        1.691075
O         5.622278        1.155214        3.711251
H         6.040155        1.068698        2.855319
H         6.085959        1.902768        4.102281
O        12.898870        2.770562        3.560411
H        13.675365        2.398856        3.067334
H        12.321325        3.168503        2.884742
O         1.580298        6.178611        9.343335
H         2.027783        6.228187        8.489931
H         0.684796        5.808447        9.160136
O        12.728561        7.949813       11.905216
H        12.119152        8.268717       11.228237
H        13.545788        8.536370       11.771376
O         5.810101        6.889721       10.042747
H         6.235787        7.409280        9.370505
H         5.220414        7.575958       10.459072
O         2.858265        5.391492        6.871858
H         2.564819        4.569915        6.422716
H         3.603038        5.173216        7.392019
O         0.398668        8.300859        5.637578
H         0.755020        7.747475        4.918844
H        -0.385430        7.861774        6.011815
O         6.966738        3.098537        5.105141
H         7.745188        2.514044        5.272771
H         7.301633        3.769840        4.446824
O         0.646495       13.431258        4.307384
H         0.845604       13.904347        5.125275
H         0.156397       12.644568        4.498921
O        13.341410        5.396870        9.163211
H        13.058963        4.477762        8.979816
H        13.110254        5.540271       10.102385
O         5.767345       10.649916        0.448101
H         4.986057       10.173862        0.306994
H         5.587045       11.558543        0.301245
O         3.861387       13.578548       12.338267
H         4.106105       13.683496       13.225784
H         4.605114       13.777450       11.760181
O        11.500833       10.727969        3.515762
H        11.303799       10.789484        2.559956
H        11.236873       11.576331        3.768055
O        12.935721        5.309722       11.819242
H        13.729304        4.969382       12.287317
H        12.970804        6.275491       11.980983
O        10.663822        9.293098       10.331704
H        10.391620        9.191038        9.365359
H         9.953250        9.030448       10.936345
O        11.914178        1.240615        5.574490
H        12.453433        1.186492        6.438606
H        12.302698        1.850339        4.951500
O         4.025216       10.365241        4.949731
H         4.215826       10.785626        5.833956
H         3.944021        9.405116        5.065292
O         1.661804        3.270803        5.784731
H         0.980802        3.863423        5.420108
H         2.190933        2.940690        5.061061
O         4.831422        4.644519       12.159741
H         4.574434        5.486442       12.552110
H         4.129083        4.385845       11.547208
O         3.637400        8.921234        0.668565
H         3.904165        8.119014        0.176412
H         2.795803        9.019304        0.217435
O        10.180687       14.090314        0.534508
H         9.775038       14.137411        1.478922
H        11.086315       13.929357        0.733950
O         9.153788        5.571715       11.053479
H         9.046255        5.572975       10.095210
H         8.652847        4.789276       11.370176
O        10.540871        9.045528        7.812069
H        11.366944        8.479922        7.856328
H         9.900832        8.505291        7.366736
O         7.702676       12.296889        7.074877
H         7.716745       13.066885        7.703386
H         7.435346       12.694505        6.212502
O         9.058602       14.326174        3.258385
H         9.834787       13.996816        3.821430
H         8.233454       13.914783        3.508125
O        11.072241        8.287548       -0.193630
H        11.703149        8.286566       -0.967241
H        11.099789        9.220695        0.053727
O         9.545105        4.467382        5.449566
H        10.229083        5.085503        5.672382
H         8.915270        5.044290        5.002606
O         7.794250        9.113336        4.534328
H         7.508529        8.668943        5.348620
H         7.301376        9.881222        4.256625
O         7.835781        3.506882       11.775262
H         7.013071        3.827939       12.133311
H         8.175553        2.886529       12.427108
O         9.837337       -0.077571       10.931649
H         9.820005       -0.636158       11.706883
H        10.614369        0.572155       10.985465
O         9.886865        4.092058        8.340954
H         9.821205        4.520517        7.472982
H         9.185765        3.454032        8.448352
O        11.170558       10.960685        0.688933
H        11.958051       11.534894        0.657328
H        10.538653       11.366320        0.110563
O         0.758509        1.533006        2.581868
H         0.756515        0.687232        3.037810
H         1.659044        1.846085        2.842985
O         5.995961       10.872678       10.832915
H         6.346157       10.471356       10.015115
H         6.569356       10.469261       11.601375
O         8.789984        7.753271       12.377488
H         9.549694        7.886545       12.906051
H         8.824200        6.822278       11.848290
O        13.652966        7.777349        2.038467
H        12.838452        7.297858        1.862292
H        13.880762        8.217985        1.223490
O         2.030485       13.900052        8.686003
H         1.681614       14.032389        9.562400
H         3.003322       13.807625        8.779234
O         7.695468        4.969361        3.313449
H         8.230659        4.762845        2.497021
H         7.578662        5.878022        3.213277
O        13.124737       13.934839       12.318413
H        12.612389       13.175182       11.867252
H        12.580488       14.740080       11.988856
O         6.847081       13.206628        4.524854
H         6.471933       14.060457        4.214614
H         6.437102       12.489622        4.074192
O        12.991518       12.889367        0.513922
H        13.779002       12.520235        1.020277
H        13.249163       13.311126       -0.302717
O         0.457248       11.368054        1.698598
H         1.344994       11.718418        1.919064
H         0.055880       11.143845        2.603468
O         7.458897       10.156803       12.761028
H         7.751486        9.223196       12.654500
H         6.800550       10.194866       13.495070
O        12.950356        1.073984        8.077060
H        12.420732        0.189458        8.249212
H        13.797718        0.879530        7.587041
O         5.608779        2.646111        7.495454
H         5.941594        2.909897        6.621183
H         5.115216        3.408926        7.877727
O         4.601058        7.004707       13.224823
H         5.538882        7.041655       13.511000
H         4.388524        7.544805       12.457556
O         1.516854       14.176756       11.319928
H         0.710426       13.895190       11.796020
H         2.349914       14.000748       11.830441
O         6.937075        7.512205        2.375546
H         5.973104        7.492097        2.652406
H         7.243720        8.157321        2.951060
O        11.283657        6.542291        1.750070
H        11.156198        7.123663        0.939777
H        10.676775        7.023420        2.435415
O        11.000705       13.141430        4.781393
H        10.744343       12.687046        5.585212
H        11.558484       13.931731        5.075556
O         0.845978        9.379812       14.436516
H         0.664128        9.589195       13.517840
H         0.712152       10.198522       15.041536
O        10.283290        8.127226        3.873347
H         9.402216        8.414169        4.125587
H        10.782859        8.910604        3.825973
O        11.512948        6.131485        5.235878
H        12.237468        5.704123        4.731319
H        11.186707        6.925704        4.754447
O        15.125361        2.380276       11.713276
H        14.208530        2.557817       11.453509
H        15.366340        1.592040       11.211102
O         8.143364       14.141765        8.974885
H         7.919106       15.114285        8.879004
H         8.812739       14.137999        9.688279
O         7.709680        2.668616        9.173635
H         6.917898        2.744352        8.584130
H         7.515189        2.843828       10.129759
O         6.003688       13.402194       10.627077
H         5.956845       12.429439       10.703876
H         6.877613       13.551600       10.265017
O        10.255641       11.738983        6.855589
H         9.272540       11.988287        6.955057
H        10.257160       10.770717        6.969682
O        -0.326998       10.808446        4.187235
H         0.049897        9.998675        4.682889
H        -1.285938       10.546820        3.958727
O         4.258288       11.333035        7.428833
H         4.941140       11.078082        8.035326
H         3.985708       12.206350        7.607217
O         8.371049        1.838095       13.904678
H         9.209881        1.447745       14.257046
H         8.352528        2.840822       14.271539
O        12.664248        7.343588        7.286152
H        12.258467        6.857857        6.483819
H        12.971740        6.613929        7.863696
O         4.319637        7.495833        2.825378
H         3.952284        7.681127        3.747796
H         3.884325        8.160460        2.272331
O         1.947781        9.735299        7.356174
H         1.645367        9.137505        6.612337
H         2.798856       10.035243        7.137657
O         3.921008        7.497804        5.315385
H         3.230768        7.023675        5.780752
H         4.782968        7.316195        5.797555
O         4.387875        4.630304        8.860160
H         4.883780        5.201785        9.406003
H         3.729664        4.250455        9.379929
O         8.562517        4.358333        0.498383
H         7.931999        5.074353        0.329528
H         9.348757        4.520056       -0.075613
O         4.713464       14.094573        8.273538
H         5.258398       13.909346        9.031264
H         4.994344       14.934044        7.858178
O         0.056336       12.030069        7.829705
H         0.720706       12.720335        8.040933
H         0.542605       11.204814        7.859893
O         0.899339        4.667731       13.293210
H         1.762153        4.736641       13.031288
H         0.863404        3.777513       13.648039
O         1.759959        2.131801        0.174155
H         1.477043        1.865286        1.062271
H         1.250384        1.551496       -0.373174
O         2.851101       12.562087        2.855914
H         3.241525       11.835108        3.293231
H         2.107059       12.856988        3.424733
O         1.195764        6.422528        3.365688
H         0.515214        6.681523        2.614475
H         1.949829        5.969938        3.024328
O         9.059379        1.618614        6.138859
H         9.062384        2.205451        6.934236
H        10.002533        1.508278        5.926964
O         9.385642        2.639535        3.147326
H         9.113775        1.724398        3.425464
H         9.419283        3.162139        3.947130
O         4.191823        8.815751       11.174762
H         3.331593        8.838928       10.726631
H         4.761604        9.621716       11.033316
O         5.878792       10.766943        3.076504
H         5.736616       10.466364        2.136876
H         5.190962       10.404653        3.600513
O         7.022182        6.580712       -0.069560
H         6.996249        6.837337        0.855393
H         7.657384        7.101838       -0.601280
O        14.081182        4.806511        4.818169
H        13.642584        4.066151        4.304066
H        14.598413        5.324770        4.208031
O         6.201439        1.089483        1.201211
H         5.630740        1.826482        0.865894
H         6.937580        1.133027        0.500881
O        11.996153       12.888894        8.603654
H        11.331285       12.369357        7.997105
H        12.790904       12.385887        8.489894
O         4.493400        3.153053        0.326580
H         4.795362        3.539151       -0.501475
H         3.734575        2.637070        0.208516
O         4.851971       13.240864        0.558034
H         4.338636       13.145196        1.351160
H         5.394721       13.979432        0.777490
O        11.467710        3.951778        1.588065
H        10.763452        3.520324        2.079636
H        11.398086        4.894722        1.605163
O        12.232524        3.186532        9.181772
H        12.549167        2.385477        8.677424
H        11.425998        3.592814        8.795498
O         0.903253        0.837266        6.539404
H         1.230722        1.714412        6.256116
H         1.510794        0.564401        7.284403
O         6.407677       10.154683        8.352417
H         7.075577       10.774499        8.017769
H         6.605528        9.300846        7.913273
O         2.602154        4.059162       10.678113
H         1.850898        3.456439       10.918799
H         2.225320        4.883317       10.339128
289
iodide-(water)96 snapshot 4
I         7.150000        7.150000        7.150000
O         9.573881       12.023913       13.043268
H         9.363398       12.833524       13.568810
H         8.788508       11.374621       12.847731
O         3.185905        2.481975        3.640161
H         3.952611        1.883722        3.784804
H         3.488324        3.373783        3.333510
O        11.785735        1.961957       11.555207
H        11.972896        2.386770       10.670115
H        11.479611        2.728471       12.087954
O         1.858101        8.812353        9.840582
H         1.727872        7.861138        9.798614
H         1.621855        9.029213        8.949172
O        10.919979        3.979951       -0.855704
H        11.487073        4.664251       -1.277921
H        11.330269        3.812079        0.023843
O        12.269104       11.607613       10.857444
H        11.438121       11.313465       11.147068
H        12.158098       12.057885        9.922343
O        14.553430        9.944669       11.605081
H        13.810712       10.487826       11.275510
H        15.037726        9.612926       10.858695
O         3.697146        4.664166        2.292212
H         4.046657        5.517483        2.485669
H         4.130071        4.236973        1.570716
O         5.602821        1.047856        3.791670
H         5.710067        1.177812        2.862350
H         6.085781        1.790117        4.206756
O        12.931485        2.705977        3.639815
H        13.650984        2.249641        3.206751
H        12.427028        3.167463        2.889766
O         1.502867        6.219817        9.079416
H         2.003007        6.083579        8.240170
H         0.527369        6.189436        8.926756
O        12.610364        8.241981       12.082305
H        11.917595        8.601260       11.492359
H        13.347193        8.860851       12.034332
O         5.632181        6.603444       10.240950
H         6.460916        6.938156        9.888926
H         5.049697        7.364407       10.172988
O         2.823614        5.299344        6.985319
H         2.554689        4.454303        6.566410
H         3.615478        5.100306        7.571795
O         0.355459        8.268065        5.451800
H         0.783296        7.513893        5.012094
H        -0.489173        7.982303        5.830389
O         6.942363        3.129943        5.113752
H         7.781937        2.693011        5.305326
H         7.137302        3.940121        4.565884
O         0.953513       13.626961        4.032254
H         1.097682       13.899906        5.013048
H         0.553383       12.765131        4.122766
O        13.202390        5.741232        9.191431
H        13.033581        4.878662        8.781918
H        13.195686        5.536846       10.165704
O         5.725716       10.667214        0.342126
H         4.849043       10.187254        0.321398
H         5.423141       11.608585        0.360753
O         3.966731       13.754517       12.191031
H         4.159832       13.564983       13.090634
H         4.822604       13.720164       11.717839
O        11.459789       10.805557        3.404191
H        11.153852       10.736627        2.480233
H        11.273057       11.710518        3.718302
O        13.002069        5.519367       11.842157
H        13.640717        5.237906       12.515366
H        12.813116        6.470740       11.990691
O        10.747068        9.173966       10.638572
H        10.731817        8.901019        9.724423
H         9.802261        9.027267       10.862380
O        11.627213        1.303545        5.481314
H        12.144697        1.003793        6.258399
H        12.211139        1.733034        4.831260
O         3.702894       10.485886        4.941492
H         4.004442       10.850204        5.814909
H         3.624068        9.540532        5.116996
O         1.756432        3.079496        5.775515
H         0.934918        3.546606        5.662514
H         2.192523        2.807153        4.968724
O         4.861466        4.318428       12.320705
H         4.937719        5.264458       12.459649
H         4.072891        4.312459       11.764462
O         3.494364        8.912522        0.614286
H         3.858159        8.302424       -0.046026
H         2.512192        9.039485        0.354986
O         9.917885       14.060001        0.466839
H         9.538051       14.309479        1.416575
H        10.837790       13.884945        0.476405
O         9.483392        5.585463       11.133165
H         9.899457        5.423023       10.269381
H         8.891162        4.836594       11.137821
O        10.561337        8.892158        7.825237
H        11.273391        8.254221        7.669096
H         9.864709        8.420090        7.407941
O         7.788047       12.269197        7.211841
H         7.903376       13.040526        7.782203
H         7.536421       12.639147        6.344255
O         9.198640       14.453609        3.290229
H         9.797085       13.975455        3.862859
H         8.437398       14.259788        3.860059
O        11.019225        8.335641       -0.361390
H        11.787124        8.239326       -1.012817
H        11.020222        9.266893        0.065866
O         9.320212        4.467485        5.453631
H        10.211063        4.845961        5.558636
H         8.803521        5.104119        4.947079
O         7.806468        9.161218        4.498319
H         7.421698        8.838098        5.331178
H         7.325495        9.905499        4.094781
O         7.405549        3.281399       11.642348
H         6.623360        3.691890       11.993046
H         7.809844        2.721786       12.355956
O         9.742669       -0.001271       11.141830
H         9.953935       -0.724454       11.742656
H        10.483583        0.687598       11.248092
O         9.740675        4.155775        8.166393
H         9.353176        4.380456        7.292322
H         9.109533        3.461498        8.422964
O        11.181176       10.799443        0.719538
H        11.944860       11.400448        0.693611
H        10.576621       11.210531        0.044209
O         0.999732        1.444669        2.686116
H         0.917956        0.698919        3.275201
H         1.727627        1.938676        3.065542
O         5.810856       10.770324       10.813617
H         6.165944       10.338253       10.014145
H         6.526371       10.694329       11.458382
O         8.755559        7.761417       12.596016
H         9.468405        8.123538       13.185036
H         9.093485        7.046454       12.113886
O        13.811601        7.914354        2.022565
H        12.898597        7.797882        1.878549
H        14.250981        8.228330        1.246383
O         1.938327       13.943436        8.675365
H         1.586598       14.014987        9.617548
H         2.879403       13.908000        8.731065
O         7.821037        5.172814        3.235028
H         8.273668        4.702058        2.491734
H         7.430296        6.016932        2.947973
O        13.198640       13.685250       12.389967
H        12.776258       12.987078       11.924064
H        12.719133       14.506551       12.078484
O         7.258079       13.122634        4.787838
H         6.584277       13.777695        4.438255
H         7.137093       12.396721        4.204880
O        12.689959       13.053082        0.775210
H        13.446284       12.812796        1.383205
H        13.097324       13.412224        0.012573
O         0.529416       11.496790        1.699332
H         1.471609       11.742510        1.756454
H         0.334299       11.045632        2.499802
O         7.633464       10.199700       12.768377
H         7.775360        9.235842       12.757241
H         7.008921       10.329799       13.516700
O        13.042848        0.770975        7.623983
H        12.821662       -0.085277        7.980674
H        13.841827        0.663522        7.079419
O         5.850773        2.840365        7.542708
H         6.096321        3.073069        6.618728
H         5.521963        3.690111        7.982321
O         4.774700        7.186562       13.343009
H         5.751880        6.962409       13.550047
H         4.839762        7.694319       12.546434
O         1.454868       13.961819       11.266760
H         0.758266       13.387647       11.661761
H         2.337437       13.708636       11.596877
O         6.712845        7.466002        2.567678
H         5.756327        7.436193        2.708735
H         7.223534        7.979664        3.218620
O        11.346311        6.769059        1.740728
H        11.248113        7.268015        0.918178
H        10.705681        7.211805        2.420103
O        11.055485       13.261719        4.612712
H        10.952364       12.716153        5.438362
H        11.334496       14.133823        4.876905
O         0.949153        9.420030       14.287754
H         0.746112        9.558866       13.358133
H         0.807371       10.239635       14.840757
O        10.508352        8.209158        3.915755
H         9.628990        8.419207        4.189371
H        10.871075        9.111881        3.880666
O        11.545053        5.986867        5.050678
H        12.416680        5.659470        4.751315
H        11.240233        6.868384        4.744942
O        14.858362        2.337981       11.614386
H        13.859618        2.371727       11.586355
H        15.097007        1.469000       11.333511
O         8.136685       14.158895        9.027745
H         7.963832       15.110587        8.780869
H         8.763940       14.226569        9.787240
O         7.893198        2.486112        9.161007
H         7.100059        2.558972        8.618679
H         7.634551        2.656111       10.080150
O         5.841055       13.386946       10.222276
H         5.716805       12.396714       10.239101
H         6.760673       13.616589        9.880329
O        10.371437       11.870103        6.903900
H         9.422694       12.060352        7.062354
H        10.509141       10.937401        7.092724
O        -0.107216       10.741302        4.087723
H         0.238912        9.844300        4.384049
H        -1.071706       10.639253        4.038734
O         4.365288       11.174018        7.477380
H         5.175219       10.692305        7.750023
H         4.587795       12.089624        7.488626
O         8.206298        1.935010       13.825043
H         8.957205        1.342206       13.963750
H         8.270267        2.754941       14.289704
O        12.517281        7.300179        7.172640
H        12.132403        6.594267        6.612657
H        12.938375        6.844279        7.949041
O         4.093570        7.195621        2.899304
H         3.663532        7.482639        3.712151
H         3.759310        7.827415        2.286208
O         1.689483        9.881676        7.447373
H         1.677432        9.183176        6.735124
H         2.513125       10.329318        7.610831
O         3.766951        7.543349        5.720980
H         3.099523        6.975461        6.072104
H         4.570540        7.336728        6.273615
O         4.659285        4.749254        8.953546
H         4.989773        5.536624        9.547365
H         4.130823        4.227175        9.487949
O         8.627404        4.296666        0.554266
H         7.960248        4.911053        0.328160
H         9.478702        4.591762        0.197521
O         4.421764       14.080048        8.235390
H         5.117479       13.948116        8.969999
H         4.570997       14.941984        7.840483
O         0.407047       12.014907        8.050523
H         1.118595       12.735947        8.254677
H         0.855153       11.257051        7.654093
O         0.925835        4.711671       13.377815
H         1.474971        4.496681       12.638298
H         0.985500        3.924454       13.890242
O         1.792773        2.308037        0.209946
H         1.375742        1.975070        1.070016
H         1.364102        1.853184       -0.511139
O         2.904658       12.297208        2.636482
H         3.085812       11.588872        3.209453
H         2.366297       12.827937        3.230877
O         1.194666        6.505080        3.271085
H         0.512502        6.994194        2.870232
H         1.804329        6.166261        2.613530
O         9.128360        1.595546        6.087718
H         9.098894        1.988879        6.986595
H        10.052851        1.446320        5.791395
O         9.568918        2.798802        3.074433
H         9.534813        1.863568        3.137486
H         9.498352        3.157000        3.982777
O         4.190443        8.729897       10.942970
H         3.344485        8.881301       10.561976
H         4.701231        9.520547       10.887785
O         6.016846       10.733237        3.469280
H         5.792273       10.558564        2.516248
H         5.355333       10.483978        4.060339
O         7.206048        6.537248       -0.064626
H         7.141783        6.853315        0.869187
H         7.896831        7.022428       -0.563626
O        14.149773        4.741578        4.739469
H        13.639458        4.049818        4.297572
H        14.659859        5.231391        4.050762
O         6.082335        1.185413        0.943000
H         5.425533        1.913345        0.706605
H         6.869527        1.302385        0.337631
O        12.301470       12.761942        8.588164
H        11.768386       12.361032        7.902480
H        13.254869       12.459543        8.315207
O         4.324900        2.981548        0.275549
H         4.576824        3.386079       -0.566600
H         3.515275        2.400866        0.127714
O         4.549911       13.177808        0.671139
H         4.164334       13.016092        1.535540
H         5.069750       14.031324        0.774497
O        11.460117        4.062379        1.848051
H        10.675992        3.740056        2.304957
H        11.538238        5.040658        1.915996
O        12.099465        2.973347        9.072986
H        12.437092        2.266963        8.480376
H        11.204532        3.107247        8.808470
O         1.069883        0.526047        6.398861
H         1.208123        1.448870        6.127266
H         1.536119        0.257689        7.242441
O         6.635524       10.067737        8.386645
H         7.251595       10.778980        8.105162
H         6.900690        9.188938        8.038498
O         2.390428        4.337219       10.880001
H         1.699880        3.656692       10.742319
H         2.258543        4.967988       10.160183
289
iodide-(water)96 snapshot 5
I         7.150000        7.150000        7.150000
O         9.669823       12.059966       12.923432
H         9.431186       12.765400       13.514771
H         8.850031       11.630107       12.833742
O         3.403834        2.518838        3.789984
H         4.203047        1.949301        3.904578
H         3.623015        3.375049        3.352082
O        11.813340        1.765617       11.484781
H        11.846106        2.090006       10.545064
H        11.844467        2.568111       12.015126
O         1.809482        8.697762        9.827827
H         1.567295        7.810138        9.552588
H         1.813389        9.167943        8.938271
O        11.312332        4.002316       -0.811609
H        11.659759        4.818855       -1.224736
H        11.693659        3.886801        0.075198
O        12.376899       11.647430       10.928635
H        11.765885       10.913099       10.864273
H        12.372484       12.165103       10.058066
O        14.513215       10.169104       11.639251
H        13.852611       10.811427       11.300987
H        14.809446        9.676350       10.853864
O         3.501398        4.606170        2.131593
H         3.914610        5.438643        2.284982
H         3.868593        4.073738        1.398410
O         5.677131        0.983490        3.829957
H         5.705566        1.152611        2.907224
H         6.179003        1.699676        4.295518
O        13.173476        2.698561        3.435836
H        13.996042        2.282023        3.026911
H        12.636441        3.130259        2.770137
O         1.364648        6.211978        9.016704
H         1.836892        5.991127        8.204801
H         0.362784        6.256167        8.949885
O        12.745798        8.265319       12.052063
H        11.933723        8.388755       11.515032
H        13.440404        9.007073       11.947022
O         5.770365        6.462599       10.616876
H         6.447475        6.644903        9.936516
H         5.113320        7.236092       10.582600
O         2.902994        5.252453        7.038001
H         2.508890        4.483929        6.575963
H         3.658393        4.885175        7.605832
O         0.437990        8.331524        5.431474
H         1.013595        7.669335        4.961418
H        -0.348180        7.875147        5.732314
O         6.836376        2.905909        4.953771
H         7.690439        2.687666        5.271872
H         7.015293        3.712596        4.370763
O         1.250629       13.354409        4.018546
H         1.436267       13.763304        4.867107
H         0.945552       12.445833        4.130084
O        12.958472        5.644756        9.370697
H        12.746676        4.735086        9.092380
H        13.166523        5.563265       10.298736
O         5.531177       10.651597        0.548965
H         4.811648       10.011981        0.804952
H         5.222905       11.603716        0.508493
O         3.861877       13.974086       12.217402
H         4.130393       13.478460       12.995719
H         4.489622       13.732521       11.511445
O        11.577070       10.828432        3.347756
H        11.091065       10.789054        2.512113
H        11.482224       11.722800        3.787901
O        13.000534        5.710052       12.120695
H        13.750718        5.386294       12.632838
H        12.954412        6.687789       12.110507
O        10.531919        9.180153       10.665263
H        10.509311        8.880590        9.752943
H         9.663777        8.808824       11.010226
O        11.487090        1.372074        5.214739
H        11.832284        1.278657        6.100707
H        12.188754        1.795360        4.663934
O         3.464200       10.416945        4.769076
H         3.842066       10.827829        5.567910
H         3.177626        9.600427        5.191103
O         1.901742        3.012717        5.915557
H         1.045941        3.376966        5.725240
H         2.415608        2.856471        5.055150
O         4.757396        4.189791       12.351872
H         5.217438        5.014709       12.281985
H         3.889725        4.367442       11.939629
O         3.545635        8.802544        0.837446
H         3.927471        8.233244        0.129153
H         2.603271        9.015598        0.629788
O         9.662349       14.174166        0.574520
H         9.439960       14.360250        1.473150
H        10.611469       14.080429        0.636637
O         9.625126        5.530514       11.150855
H         9.715005        5.314173       10.201582
H         9.371019        4.741681       11.619160
O        10.376473        8.962865        7.870397
H        11.131760        8.388971        7.518147
H         9.610576        8.433099        7.687516
O         7.917901       12.325183        7.370348
H         8.075577       13.030741        8.034132
H         7.571156       12.611984        6.506931
O         9.326602       14.524530        3.035627
H        10.057013       13.993985        3.357681
H         8.572343       14.144774        3.523057
O        10.861828        8.365647       -0.274183
H        11.540283        8.310423       -0.969515
H        11.101494        9.187491        0.141195
O         9.413389        4.602152        5.360143
H        10.244011        5.104966        5.249277
H         8.694593        4.967341        4.809186
O         8.068873        8.936019        4.298156
H         7.989495        8.533851        5.190371
H         7.453730        9.696959        4.348778
O         7.159838        3.226613       11.408087
H         6.325020        3.663876       11.616167
H         7.519202        2.616191       12.207802
O         9.758902       -0.097788       11.408216
H         9.936653       -0.921105       11.880617
H        10.356324        0.655597       11.651608
O         9.740131        4.201991        8.082977
H         9.502647        4.371516        7.129888
H         9.077673        3.515803        8.496233
O        11.078678       10.740100        0.637545
H        11.894248       11.247359        0.661039
H        10.546472       11.143710       -0.037048
O         0.977098        1.503353        2.517892
H         0.895402        0.681342        2.991889
H         1.787952        1.984510        2.764914
O         5.836647       10.794958       10.727427
H         6.269102       10.515907        9.881936
H         6.465997       10.743446       11.466987
O         8.963387        7.784986       12.486077
H         9.660017        8.113820       13.102048
H         9.343314        6.922656       12.080926
O        -0.288771        8.203872        1.841288
H        -1.210024        8.049278        1.720265
H         0.108016        8.410069        0.985297
O         1.907067       14.108888        8.723273
H         1.707245       14.112015        9.645748
H         2.940840       14.260499        8.609380
O         7.918860        5.105450        3.344630
H         8.526257        4.507169        2.850228
H         7.288536        5.767773        2.969739
O        13.184890       13.434381       12.510674
H        12.633744       12.577918       12.093726
H        12.911885       14.282911       12.116524
O         7.196208       13.085374        4.810261
H         6.681119       13.889894        4.524819
H         6.711156       12.346034        4.464369
O        12.497467       13.332838        0.790619
H        13.271030       13.019853        1.353976
H        12.928442       13.600908       -0.035423
O         0.620534       11.596957        1.452832
H         1.503947       11.874891        1.697206
H         0.334759       11.109653        2.327815
O         7.575100       10.281071       12.836476
H         7.793979        9.334379       12.833189
H         6.938663       10.346447       13.560938
O        12.966326        0.809202        7.345183
H        12.828558       -0.064666        7.863082
H        13.753278        0.663748        6.852823
O         5.978051        2.786508        7.540585
H         6.162388        3.138348        6.632008
H         5.644962        3.525292        8.122534
O         4.746171        7.290340       13.263644
H         5.612443        7.009347       13.650908
H         4.942357        7.814452       12.504367
O         1.407538       13.962424       11.345822
H         0.674915       13.391434       11.679132
H         2.304893       13.711905       11.711359
O         6.683293        7.451060        2.608034
H         5.718980        7.603962        2.699537
H         7.234423        8.101469        3.195831
O        11.369104        6.968251        1.920225
H        11.179296        7.368975        1.049930
H        10.983164        7.508289        2.593769
O        11.188816       13.033829        4.544384
H        11.046966       12.522125        5.399683
H        11.479206       13.954343        4.820724
O         0.892440        9.492710       14.176165
H         0.646005        9.691396       13.276309
H         0.670440       10.333055       14.571147
O        10.624824        8.509748        3.939016
H         9.724183        8.670338        3.906212
H        11.007057        9.420136        3.897387
O        11.807310        5.839064        4.960946
H        12.663272        5.367432        4.842446
H        11.743705        6.457720        4.227074
O        14.721284        2.095814       11.507081
H        13.732067        2.061262       11.508354
H        15.091878        1.224382       11.320210
O         8.163453       14.047518        9.335949
H         8.038126       14.925933        8.978740
H         8.759112       14.166986       10.104218
O         7.992595        2.381986        9.033435
H         7.170648        2.703450        8.583512
H         7.678299        2.683501        9.937942
O         5.755290       13.382716       10.023606
H         5.802800       12.419818       10.221591
H         6.653717       13.711467        9.870011
O        10.590985       11.666225        6.935872
H         9.596482       11.820464        7.085901
H        10.734826       10.722340        7.104197
O        -0.155081       10.667309        4.085622
H         0.041964        9.772413        4.481565
H        -1.087852       10.642053        3.817332
O         4.198534       11.107296        7.354813
H         5.111443       10.805488        7.634411
H         4.159588       12.057277        7.424036
O         8.064235        1.832576       -0.470583
H         8.735866        1.127342       -0.313343
H         8.287892        2.658007        0.019530
O        12.534915        7.381924        6.947227
H        12.100150        6.844599        6.276953
H        12.847804        6.811036        7.675970
O         3.928818        7.227641        2.898407
H         3.580206        7.565049        3.740746
H         3.612667        7.818936        2.166080
O         1.779222        9.772466        7.246504
H         1.369404        9.053751        6.621923
H         2.669566       10.135811        7.063961
O         3.631420        7.755529        5.975505
H         3.412748        6.857837        6.249643
H         4.538304        7.922565        6.352561
O         4.546819        4.634998        8.941415
H         5.097199        5.191782        9.489188
H         3.929069        4.250938        9.542470
O         8.673168        4.358809        0.609514
H         8.024391        5.061563        0.434306
H         9.549753        4.727579        0.399630
O         4.416097       14.153376        7.929934
H         4.972712       13.963943        8.705435
H         4.774075       14.902108        7.491024
O         0.493206       11.939967        8.228901
H         0.995704       12.744487        8.351165
H         1.023292       11.311946        7.683116
O         0.848213        5.046366       13.442055
H         1.513354        5.185038       12.717813
H         1.121004        4.282881       13.871416
O         1.509182        2.397525        0.100527
H         0.995157        1.967480        0.781157
H         1.178914        2.108188       -0.763643
O         3.005699       12.081963        2.724347
H         3.121859       11.373178        3.303331
H         2.517748       12.821691        3.177563
O         1.248077        6.465750        3.295763
H         0.722945        7.123491        2.667588
H         2.036189        6.106799        2.809503
O         8.768583        1.578471        6.184738
H         8.967024        2.052960        6.968954
H         9.642850        1.269518        5.857067
O         9.596776        2.974613        3.261167
H         9.659685        2.028988        3.097260
H         9.835943        3.183356        4.189861
O         4.235287        8.525006       10.942138
H         3.266657        8.723933       10.630765
H         4.676130        9.416713       10.875378
O         6.156351       10.991052        3.674082
H         6.148889       11.288772        2.712581
H         5.377515       10.518966        3.806687
O         7.212803        6.572697        0.194897
H         7.073178        7.123162        1.009977
H         7.876029        7.034599       -0.321807
O        14.067389        4.759117        4.744483
H        13.713904        3.896235        4.286928
H        14.583322        5.249756        4.061463
O         5.840416        0.998167        1.005922
H         5.321095        1.737079        0.852543
H         6.636363        1.154576        0.527816
O        12.465561       12.658857        8.493581
H        11.864020       12.369459        7.812026
H        13.315033       12.191534        8.462713
O         4.135118        2.934159        0.261117
H         4.255540        3.434945       -0.578514
H         3.191244        2.601265        0.203046
O         4.488546       13.110565        0.519413
H         4.076546       12.889179        1.377509
H         5.031573       13.934330        0.739010
O        11.648562        4.108594        1.912444
H        10.783300        3.814137        2.293167
H        11.688032        5.057610        2.083815
O        11.959660        2.909485        8.880502
H        12.318035        2.276653        8.214009
H        11.093477        3.044301        8.493975
O         1.261064        0.429110        6.198534
H         1.552817        1.358513        6.102126
H         1.522328        0.177881        7.107044
O         6.882797       10.309900        8.491711
H         7.334213       11.064800        8.016696
H         7.190515        9.460338        8.099628
O         2.268491        4.496435       11.070804
H         1.652168        3.724172       11.165985
H         1.941391        5.032802       10.312263
289
iodide-(water)96 snapshot 6
I         7.150000        7.150000        7.150000
O         9.600522       12.063000       13.155220
H         9.515747       12.787560       13.871238
H         8.721745       11.794256       13.065167
O         3.339528        2.417862        3.802483
H         4.194975        1.915156        3.878644
H         3.521199        3.233912        3.348154
O        12.016923        1.801694       11.437133
H        11.891825        2.228428       10.582394
H        11.863305        2.358887       12.145656
O         1.686865        8.747027        9.763053
H         1.451729        7.846348        9.616498
H         2.003971        9.087862        8.927122
O        11.508925        3.833945       13.314555
H        11.952049        4.572130       12.863244
H        11.823544        3.922296       14.226222
O        12.279639       11.480047       10.819767
H        11.569286       10.840221       10.889203
H        11.975657       12.043099       10.086108
O        14.667223       10.262428       11.498501
H        14.029622       10.914866       11.170324
H        15.043161        9.710542       10.757732
O         3.239711        4.693332        2.293174
H         3.602756        5.564167        2.268730
H         3.509841        4.200104        1.526028
O         5.572709        0.824797        3.721241
H         5.938462        0.792154        2.778913
H         6.100482        1.521213        4.137811
O        13.277547        2.656911        3.337149
H        14.060844        2.155579        3.013042
H        12.933727        3.253225        2.653323
O         1.051216        5.970438        9.204129
H         1.462596        6.118398        8.396148
H         0.069702        5.896264        9.023396
O        12.637996        8.412918       11.970447
H        11.970971        8.743209       11.319392
H        13.322106        9.055313       11.912681
O         6.108077        6.164418       10.643844
H         6.876365        6.021968       10.073732
H         5.831721        7.046949       10.334327
O         2.922811        5.480299        6.972381
H         2.609639        4.677522        6.517858
H         3.515136        5.114721        7.685396
O         0.558648        8.250917        5.429407
H         0.830516        7.723441        4.653695
H        -0.256635        7.940158        5.752715
O         6.842994        2.979480        4.864466
H         7.703532        2.687358        5.264872
H         7.098949        3.694876        4.257257
O         1.193923       13.143779        4.069818
H         1.433203       13.696526        4.788795
H         0.764420       12.314962        4.237966
O        12.788858        5.385148        9.435936
H        12.531709        4.463007        9.275723
H        13.065823        5.544550       10.326888
O         5.707598       10.559813        0.850892
H         4.917353        9.940187        0.791438
H         5.301776       11.410440        0.637422
O         3.794961       14.151226       12.257806
H         4.156421       13.693257       13.044044
H         4.371743       14.009371       11.481441
O        11.745956       10.915234        3.118633
H        11.386254       11.012826        2.205201
H        11.508368       11.718074        3.595971
O        12.983835        5.704163       12.281840
H        13.838674        5.602457       12.813793
H        12.879275        6.659291       12.268022
O        10.485850        9.344071       10.580171
H        10.582527        9.165651        9.634772
H         9.766191        8.808483       11.008769
O        11.478060        1.285228        4.894977
H        11.939098        1.424093        5.721056
H        12.018000        1.857113        4.281667
O         3.627457       10.149872        4.531606
H         3.616302       10.814721        5.252989
H         3.681352        9.302941        4.990279
O         1.961026        3.153737        5.933590
H         1.310810        3.607113        5.400709
H         2.638923        2.930506        5.239703
O         4.559018        4.395797       12.108686
H         4.781604        5.278047       12.378172
H         3.590916        4.515989       11.986124
O         3.423788        8.718280        0.886453
H         3.854274        8.125488        0.224149
H         2.684686        9.050549        0.332846
O         9.678260       14.139554        0.282827
H         9.403432       14.096692        1.198809
H        10.635655       14.188434        0.416137
O         9.604703        5.439740       11.102369
H         9.705938        5.282393       10.165100
H        10.030746        4.767096       11.633628
O        10.204104        8.927463        7.846006
H        11.007181        8.474534        7.409624
H         9.449649        8.373792        7.688861
O         8.399242       12.648973        7.227853
H         8.360479       13.251623        8.000465
H         7.935514       13.013870        6.459255
O         9.148903       14.346212        3.346092
H         9.888464       13.793800        3.658116
H         8.389889       13.883067        3.800813
O        11.168380        8.254276       -0.161721
H        11.762479        8.420708       -0.903357
H        11.217280        9.129601        0.257745
O         9.756847        4.689814        5.537066
H        10.586515        5.138099        5.188289
H         9.070440        5.220588        5.126759
O         8.086294        8.742130        4.303544
H         7.888410        8.353778        5.169290
H         7.532022        9.538845        4.349528
O         7.257122        2.997558       11.350269
H         6.663934        3.745255       11.534716
H         7.285953        2.523813       12.293283
O         9.833610       -0.087601       11.561993
H         9.829801       -0.972480       12.007824
H        10.713479        0.044501       11.220242
O         9.842989        4.254900        8.105050
H         9.711432        4.377753        7.147282
H         9.101398        3.678365        8.374222
O        11.167037       11.089864        0.641762
H        11.757193       11.854288        0.520034
H        10.393224       11.310683       -0.013122
O         1.323039        1.277608        2.469010
H         1.295081        0.367104        2.733264
H         2.148923        1.725587        2.762310
O         5.776529       10.758141       10.843730
H         6.330754       10.554987       10.078350
H         6.321586       10.548783       11.632439
O         8.688594        7.775303       12.263393
H         9.510591        7.791074       12.849438
H         8.759699        6.822634       11.934037
O        -0.152407        8.207951        1.837765
H        -0.915843        7.676295        1.749608
H         0.197426        8.321372        0.938583
O         1.986336       -0.015669        8.728152
H         1.726400       -0.172651        9.616125
H         2.996461        0.174986        8.658290
O         7.713168        4.976482        3.417755
H         8.236614        4.626250        2.666933
H         7.048234        5.626659        3.124347
O        13.185122       13.471337       12.589567
H        12.758793       12.807823       12.113554
H        12.941829       14.291524       12.137502
O         7.209097       13.390550        4.837167
H         6.551304       14.138415        4.654945
H         6.882224       12.651408        4.339613
O        12.347698       13.417059        0.771281
H        13.091082       13.212012        1.372098
H        12.694819       13.462183       -0.172960
O         0.573810       11.635240        1.464638
H         1.502365       11.866275        1.629979
H         0.308953       11.302230        2.371497
O         7.293110       10.301312       13.015615
H         7.712955        9.441031       12.940702
H         6.667181       10.301880       13.778962
O        12.881393        0.859745        7.160353
H        12.672558        0.136915        7.701246
H        13.760376        0.729437        6.808298
O         5.755863        2.581920        7.320401
H         5.927589        3.062490        6.479889
H         5.330795        3.229270        7.952072
O         4.589048        7.187996       13.437906
H         5.517867        7.094036       13.644646
H         4.426833        7.691206       12.637092
O         1.372470       13.949606       11.401814
H         0.610688       13.694817       11.981263
H         2.239854       13.803324       11.848142
O         6.633706        7.322343        2.564017
H         5.734546        7.631476        2.613212
H         7.155129        7.894974        3.026978
O        11.592775        6.899148        2.155140
H        11.391215        7.221709        1.219765
H        11.256283        7.670789        2.785599
O        11.188112       13.021799        4.697672
H        10.992937       12.556767        5.519225
H        11.611263       13.868408        4.964415
O         1.062983        9.650043       14.103102
H         0.747073        9.847493       13.205015
H         0.843328       10.453976       14.647470
O        10.875220        8.482627        4.067482
H         9.927103        8.478148        4.025383
H        11.218845        9.338912        3.678784
O        11.913305        5.923586        4.881146
H        12.814723        5.557053        4.696681
H        11.810905        6.596580        4.208553
O        14.811698        2.189282       11.613486
H        13.843525        2.131930       11.441307
H        15.151275        1.311519       11.367509
O         8.237302       13.911674        9.576989
H         8.126089       14.853544        9.313609
H         8.821393       13.992186       10.384555
O         8.047718        2.393588        8.952904
H         7.240142        2.558913        8.415433
H         7.949759        2.521772        9.913852
O         5.466002       13.396106       10.170368
H         5.624679       12.518212       10.470928
H         6.397806       13.756714       10.043084
O        10.571786       11.401437        6.823514
H         9.695179       11.688880        7.097071
H        10.566474       10.464672        7.049440
O        -0.037243       10.866901        3.853638
H         0.227574       10.126945        4.436803
H        -0.945192       10.769317        3.623320
O         4.257092       11.155252        7.175167
H         5.151788       11.049880        7.603135
H         4.140780       12.113001        7.175353
O         7.774231        1.895809       -0.425414
H         8.524056        1.260192       -0.327224
H         8.202324        2.692819        0.002177
O        12.554580        7.571249        7.004916
H        12.280253        7.090873        6.159534
H        12.630285        6.799909        7.614592
O         4.124384        7.327723        3.063314
H         3.872921        7.398543        4.003770
H         3.618003        7.817354        2.399507
O         1.816037        9.593713        7.361863
H         1.479745        9.069560        6.595706
H         2.750298        9.859493        7.208107
O         3.665696        7.904183        5.913471
H         3.183209        7.112338        6.221610
H         4.605910        7.624387        6.109433
O         4.404798        4.484428        9.202538
H         5.066488        5.056455        9.607617
H         3.803891        4.273055        9.979878
O         8.755253        4.304019        0.586557
H         8.262948        5.037829        0.167314
H         9.584949        4.267988        0.063406
O         4.573000       14.168988        7.599454
H         4.855330       13.866437        8.486972
H         5.104888       14.925955        7.411840
O         0.674531       11.706244        8.386765
H         1.150089       12.535098        8.427872
H         1.119662       11.118871        7.745264
O         0.964877        5.397686       13.643945
H         1.624373        5.158391       12.931524
H         0.818689        4.676717       14.168575
O         1.029046        2.575607       -0.302931
H         0.856927        1.955903        0.401100
H         0.841493        2.205398       -1.171674
O         3.218459       11.996463        2.493320
H         3.507623       11.190227        2.867914
H         2.786972       12.497638        3.265597
O         1.043656        6.517930        3.343824
H         0.859723        6.982762        2.557129
H         1.840719        5.945276        3.210498
O         8.535520        1.497847        6.324209
H         8.440637        1.746684        7.215079
H         9.502918        1.418790        6.149608
O         9.668344        2.964551        3.361667
H         9.519787        2.023342        3.411321
H         9.843476        3.275222        4.259144
O         4.281142        8.608818       10.979906
H         3.407490        8.675722       10.585094
H         4.776599        9.464551       11.097074
O         6.083794       10.963154        3.597205
H         5.752046       10.985614        2.650470
H         5.276318       10.834187        4.048157
O         7.178951        6.791958        0.042698
H         7.007077        7.101171        0.970113
H         7.790840        7.390265       -0.350184
O        14.348282        4.579896        4.817143
H        13.897969        3.815585        4.465772
H        14.510102        5.147102        4.049322
O         5.729715        0.910583        1.150055
H         5.042902        1.600315        0.763908
H         6.490920        1.127324        0.566354
O        12.388817       12.824121        8.504167
H        11.846664       12.303055        7.890013
H        13.295210       12.382270        8.423768
O         3.961000        2.761377        0.284229
H         4.334758        3.197185       -0.535249
H         3.022677        2.565947        0.103766
O         4.419018       12.975800        0.310124
H         3.761721       12.693654        0.956882
H         4.923860       13.733370        0.666571
O        11.788648        4.367878        1.824711
H        11.023134        3.885554        2.129899
H        11.636005        5.318945        2.107920
O        11.891474        2.919981        8.908257
H        12.345755        2.241579        8.355194
H        11.185352        3.372495        8.363279
O         1.212556        0.533564        6.250140
H         1.581055        1.454009        6.274553
H         1.501455        0.249309        7.134405
O         6.807035       10.444087        8.324285
H         7.390132       11.019929        7.818933
H         6.877532        9.571760        7.902971
O         2.073946        4.441784       11.121017
H         1.511209        3.649482       11.296535
H         1.595206        4.954927       10.468967
289
iodide-(water)96 snapshot 7
I         7.150000        7.150000        7.150000
O         9.086584       11.914508       13.158975
H         8.985358       12.754434       13.643463
H         8.309336       11.382626       13.176573
O         3.256894        2.385855        3.702486
H         4.082700        1.929173        3.674890
H         3.351803        3.189577        3.197535
O        12.307549        1.829336       11.405676
H        11.991638        2.129320       10.522682
H        12.098335        2.510492       12.130280
O         1.733692        8.489333        9.892297
H         1.326455        7.654488        9.706486
H         2.042958        8.822702        9.041633
O        11.424376        3.618244       13.172346
H        11.907619        4.424950       12.860436
H        11.711014        3.470671       14.079385
O        12.140368       11.638193       10.869389
H        11.438881       10.976091       10.779001
H        11.992219       12.113151       10.015951
O        14.726509       10.161234       11.454244
H        14.094576       10.753982       11.030874
H        15.216762        9.681169       10.731756
O         3.067479        4.802242        2.566740
H         3.502043        5.639239        2.778371
H         3.308911        4.712184        1.659492
O         5.478315        1.018121        3.781128
H         5.638295        0.987082        2.857331
H         6.100141        1.705342        4.183080
O        13.507054        2.543645        3.071324
H        14.188399        1.931355        2.775357
H        13.111571        3.086349        2.346974
O        15.211508        5.855130        9.257895
H        15.643714        5.910013        8.447648
H        14.270937        5.558729        9.169009
O        12.619100        8.494710       11.827125
H        11.973092        8.885365       11.188831
H        13.345884        9.163494       11.870878
O         6.498451        6.086968       10.430215
H         6.468408        6.587966        9.620999
H         5.687324        6.426674       10.877542
O         2.831275        5.762963        7.187466
H         2.730917        4.817339        6.868383
H         3.276379        5.644547        8.056561
O         0.665141        8.329909        5.336787
H         0.716490        7.578086        4.740526
H         0.008705        8.164030        5.999496
O         6.648972        2.923546        4.953022
H         7.512328        2.768081        5.439342
H         6.815360        3.628424        4.283763
O         1.324217       13.296325        4.153461
H         1.393905       13.878387        4.912561
H         0.986988       12.417758        4.386936
O        12.704725        5.310591        9.490809
H        12.592035        4.321866        9.442120
H        12.808386        5.404386       10.437066
O         5.654819       10.442920        0.985452
H         4.873440        9.888399        1.029393
H         5.268606       11.245828        0.638368
O         3.713078       14.317963       12.310670
H         4.052866       13.886231       13.126788
H         4.411512       14.161972       11.580419
O        11.838804       10.885964        3.310455
H        11.754348       10.995425        2.369810
H        11.684134       11.821007        3.651449
O        13.090940        5.827595       12.224147
H        13.958806        5.727225       12.670548
H        12.873894        6.766261       12.182607
O        10.416872        9.510369       10.357125
H        10.363691        9.019773        9.514177
H         9.719207        9.159091       10.955947
O        11.534275        1.210438        4.912117
H        12.074790        1.317464        5.771633
H        11.962261        1.723261        4.183774
O         3.854566       10.104029        4.363814
H         3.907741       10.581608        5.227878
H         3.606942        9.175030        4.431536
O         2.129777        3.294629        6.026698
H         1.403820        3.770756        5.526250
H         2.725360        2.962037        5.284543
O         4.341542        4.358078       12.408638
H         4.405255        5.260655       12.721730
H         3.424479        4.190629       12.071904
O         3.444780        8.858235        0.977046
H         3.810816        8.081905        0.498071
H         2.763242        9.250915        0.417176
O         9.634020       14.387142        0.690081
H         9.363411       14.355492        1.641641
H        10.550001       14.088550        0.600640
O         9.570004        5.479986       10.959389
H         9.896751        5.134079       10.139601
H         9.440044        4.687404       11.497701
O        10.164885        8.719687        7.838974
H        10.948194        8.323471        7.515752
H         9.501519        8.099522        7.592219
O         8.500468       12.780874        7.150251
H         8.308817       13.387963        7.914737
H         8.008439       13.135460        6.388911
O         9.071399       14.268209        3.222654
H         9.744242       13.740406        3.662521
H         8.199565       14.067774        3.587776
O        11.275417        8.351862       -0.126360
H        11.797988        8.360670       -0.958038
H        11.148053        9.256087        0.183856
O         9.859668        4.701103        5.637159
H        10.612391        5.208732        5.200621
H         9.074731        5.066705        5.199418
O         7.998967        8.806456        4.303674
H         7.665318        8.463893        5.189915
H         7.521869        9.692516        4.079447
O         7.297186        2.838645       11.402824
H         6.504333        3.406426       11.493052
H         7.331314        2.292205       12.158333
O        10.045218       -0.065556       11.647074
H        10.286167       -0.837309       12.198563
H        10.647090        0.606961       11.830558
O         9.856367        4.294693        8.410235
H         9.845025        4.662296        7.532747
H         8.977715        3.986007        8.551950
O        11.357896       10.933846        0.508953
H        12.083566       11.563238        0.504512
H        10.601664       11.396860        0.050733
O         1.341836        0.937325        2.368173
H         1.358295        0.096446        2.863048
H         2.186493        1.332696        2.633727
O         5.712489       10.878899       10.877953
H         6.387516       10.828620       10.214290
H         6.256415       10.794674       11.665471
O         8.842833        7.925605       12.297189
H         9.579373        7.871083       12.972926
H         8.991416        7.258939       11.680016
O        -0.078241        8.187796        1.772574
H        -0.896457        7.757315        1.614994
H         0.343913        8.443850        0.932003
O         2.162026       14.177680        8.675671
H         1.889388       14.200682        9.604710
H         3.160323       14.063390        8.675985
O         7.634212        4.880541        3.488977
H         8.107468        4.465430        2.742537
H         7.349516        5.704276        2.962197
O        13.062869       13.518896       12.374768
H        12.438624       12.986474       11.749403
H        12.853077       14.362728       11.966431
O         7.024794       13.319676        4.903262
H         6.310629       13.950322        4.970060
H         6.613906       12.645961        4.387406
O        12.442768       13.546019        0.743837
H        13.314054       13.642414        1.078098
H        12.646979       13.464859       -0.238870
O         0.559064       11.843352        1.320601
H         1.469406       12.029106        1.558506
H         0.275391       11.373119        2.059310
O         7.141817       10.249672       13.166880
H         7.560025        9.404809       13.028151
H         6.617328       10.218726       14.020978
O        12.810905        1.029524        7.150886
H        12.543736        0.146156        7.455844
H        13.746183        0.865060        6.861706
O         5.461666        2.337767        7.264254
H         5.710640        2.678372        6.421393
H         5.252861        3.150754        7.782559
O         4.498845        6.952339       13.364448
H         5.438224        6.825011       13.386181
H         4.282654        7.362250       12.477387
O         1.470770       14.098625       11.286516
H         0.758888       13.590090       11.727561
H         2.269456       14.137584       11.863526
O         6.802017        7.188826        2.468665
H         5.820901        7.341718        2.625838
H         7.300529        7.712039        3.203330
O        11.857287        7.051183        2.094557
H        11.498550        7.290164        1.224707
H        11.443925        7.589655        2.757958
O        11.169529       12.867412        4.661422
H        11.004158       12.320523        5.423717
H        11.803330       13.601460        4.778581
O         1.210625        9.772584       14.113781
H         0.834981        9.826681       13.237034
H         0.881048       10.501195       14.701576
O        10.997878        8.566745        4.214703
H        10.071438        8.434177        4.283546
H        11.106885        9.445221        3.841782
O        12.366902        6.100428        4.975948
H        13.069590        5.356944        4.953569
H        12.468013        6.686355        4.235339
O        14.795868        2.169714       11.432696
H        13.808131        2.047346       11.319294
H        15.195372        1.309755       11.241175
O         7.994884       14.071229        9.625653
H         7.865896       14.990192        9.318041
H         8.697829       14.041275       10.274586
O         7.732196        2.331828        8.836020
H         6.988079        2.237552        8.250496
H         7.533007        2.565763        9.742960
O         5.325134       13.453365       10.302896
H         5.368429       12.514045       10.548619
H         6.260840       13.679148       10.001146
O        10.814502       11.369557        6.834683
H         9.951318       11.821012        7.048205
H        10.719847       10.441881        7.082055
O         0.036054       10.755580        3.847222
H         0.449541       10.047519        4.369428
H        -0.966959       10.623119        3.797407
O         4.312616       11.320357        6.880150
H         5.113503       11.000696        7.374400
H         4.377463       12.298574        6.972753
O         7.666190        1.975401       13.987816
H         8.361145        1.335708       14.254044
H         8.029874        2.846675       14.010388
O        12.407948        7.597509        7.250072
H        12.390192        7.144298        6.365916
H        12.585270        6.840936        7.829319
O         4.138489        7.250170        3.160604
H         4.127706        7.297046        4.135588
H         3.501981        7.812992        2.738960
O         1.933932        9.587016        7.354083
H         1.811360        9.268981        6.488872
H         2.602306       10.295016        7.208232
O         3.996423        7.675910        5.724143
H         3.470343        6.987447        6.157034
H         4.895519        7.580701        6.150643
O         4.292654        4.367602        9.179432
H         5.041707        4.628922        9.707481
H         3.636506        4.019200        9.880236
O         8.673505        4.378529        0.398660
H         8.150286        5.187743        0.203995
H         9.541894        4.448528       -0.007179
O         4.688366       14.065323        7.599457
H         5.001410       13.952291        8.500319
H         4.806873       14.977349        7.424217
O         0.515282       11.810081        8.653185
H         1.054995       12.601977        8.608901
H         0.868589       11.236017        7.978564
O         1.055534        5.632800       13.773504
H         1.908544        5.495580       13.269856
H         0.924323        4.786201       14.139666
O         0.929567        2.895844       -0.121465
H         0.848192        2.307888        0.652115
H         0.708646        2.400193       -0.956314
O         3.087335       12.059813        2.346847
H         3.321358       11.276393        2.821123
H         2.925463       12.740302        3.057456
O         1.040541        6.481939        3.434930
H         0.741368        6.898924        2.572147
H         1.746367        5.825799        3.178517
O         8.681920        1.343346        6.366105
H         9.037194        1.707688        7.182070
H         9.427151        1.321110        5.793435
O         9.882971        2.892865        3.158564
H         9.604391        2.004323        3.038442
H        10.064931        2.948254        4.134514
O         4.379832        8.346769       11.117968
H         3.577893        8.388585       10.582728
H         4.831614        9.200285       11.014024
O         6.398715       10.748988        3.681873
H         6.212306       10.734283        2.671750
H         5.588768       10.662231        4.199017
O         7.106603        6.700152       -0.205258
H         7.247992        7.082273        0.752650
H         7.560088        7.158348       -0.888405
O        14.322247        4.463428        4.824354
H        14.005795        3.655216        4.378322
H        14.643510        5.058616        4.110672
O         5.574583        0.907756        0.997240
H         4.790717        1.409789        0.776153
H         6.399420        1.291987        0.542357
O        12.438844       12.759295        8.281734
H        11.795454       12.149976        7.760473
H        13.303788       12.343755        8.312843
O         3.659433        2.814137        0.080311
H         4.136362        3.272122       -0.625920
H         2.712024        2.881054       -0.108457
O         4.561315       12.722645        0.157189
H         3.814377       12.580249        0.760928
H         5.080189       13.475931        0.524734
O        11.701318        4.077693        1.731759
H        10.952288        3.639823        2.150639
H        11.651591        4.998755        1.917373
O        11.941143        2.746317        8.994229
H        12.436623        2.194095        8.321153
H        11.177028        3.161217        8.511896
O         0.934770        0.752038        6.355715
H         1.355074        1.639669        6.194393
H         1.360832        0.316511        7.122375
O         6.708282       10.665056        7.933114
H         7.294679       11.264020        7.483227
H         6.949000        9.762824        7.741946
O         1.880324        4.339984       11.191937
H         1.342478        3.539430       11.266742
H         1.541185        4.876307       10.455028
289
iodide-(water)96 snapshot 8
I         7.150000        7.150000        7.150000
O         9.093419       11.998308       13.513079
H         8.982547       12.723730       14.173256
H         8.300923       11.450752       13.361642
O         2.957426        2.346704        3.725379
H         3.825162        1.817865        3.851480
H         3.163974        3.223451        3.304751
O        12.130647        1.691041       11.488400
H        11.976164        2.119108       10.567091
H        11.739314        2.401448       12.040462
O         2.021861        8.172468        9.902090
H         1.412723        7.403726        9.587382
H         2.308330        8.749273        9.198665
O        11.388576        3.762169       13.130359
H        11.886173        4.557989       12.848878
H        11.692197        3.616848       14.039084
O        12.034026       11.823083       10.644012
H        11.338817       11.170385       10.515316
H        12.168889       12.298170        9.836901
O         0.381832       10.051301       11.472262
H         0.196858       10.658825       10.767054
H         0.787091        9.380508       10.950534
O         3.069728        4.836299        2.572180
H         3.668382        5.662666        2.716064
H         3.190914        4.618828        1.660791
O         5.364357        0.999243        3.566739
H         5.350740        1.083757        2.594818
H         5.923237        1.673258        3.990895
O        13.579577        2.368669        3.023746
H        14.151666        1.749210        2.561015
H        13.012759        2.816228        2.338418
O         0.930292        5.973806        9.259732
H         1.469923        5.888724        8.417139
H         0.006655        5.659779        9.181529
O        12.543743        8.435452       11.654966
H        11.785630        8.898109       11.219851
H        13.312394        9.030561       11.634665
O         6.559742        5.969112       10.247045
H         6.777249        6.104448        9.324330
H         6.072458        6.802078       10.499911
O         2.742519        5.751575        7.445227
H         2.596216        4.945089        6.866553
H         3.340894        5.337624        8.099395
O         0.775454        8.479377        5.356680
H         1.130182        7.717183        4.835789
H        -0.096520        8.172016        5.696249
O         6.764796        2.900448        5.312313
H         7.678669        2.493459        5.555240
H         6.990449        3.635008        4.700522
O         1.471682       13.372290        4.398402
H         1.384313       14.001896        5.119717
H         1.041685       12.526547        4.604092
O        12.664486        5.383119        9.541142
H        12.408723        4.446563        9.294892
H        12.821321        5.305215       10.516551
O         5.675789       10.359404        1.151068
H         5.027810        9.648856        1.219092
H         5.288443       11.175039        0.791393
O         3.782535       14.409537       12.426122
H         4.085684       13.795577       13.121491
H         4.465993       14.255485       11.702574
O        11.866944       10.748195        3.264620
H        11.683608       10.640854        2.338021
H        11.549794       11.624675        3.610681
O        13.046301        5.843160       12.144110
H        13.805293        5.862442       12.777034
H        12.980809        6.745259       11.785692
O        10.360439        9.658272       10.313664
H        10.251654        9.051967        9.548783
H         9.615888        9.368811       10.859958
O        11.645761        1.193383        4.910573
H        12.122878        1.310217        5.752666
H        12.124812        1.707076        4.222173
O         4.045019       10.329206        4.314927
H         4.004444       10.960215        5.118423
H         3.697671        9.524280        4.693403
O         2.278149        3.366558        6.057141
H         1.422685        3.682435        5.763266
H         2.692916        3.009151        5.272708
O         4.258852        4.335680       12.549124
H         4.186151        5.226860       12.924565
H         3.425282        4.274182       11.986852
O         3.526301        8.756645        1.020267
H         3.791744        8.108108        0.320721
H         2.678538        9.256982        0.715314
O         9.520694        0.289730        0.741117
H         9.424234        0.326012        1.743789
H        10.489525        0.094892        0.613209
O         9.462543        5.696563       11.022625
H         9.987453        5.546097       10.249516
H         8.580624        5.757782       10.605719
O        10.156408        8.792915        7.746917
H        11.013674        8.197362        7.638988
H         9.469271        8.204132        7.450277
O         8.425611       12.626697        7.332910
H         8.357624       13.178946        8.165567
H         8.144690       13.135750        6.561423
O         9.036302       14.260591        3.469975
H         9.692230       13.587129        3.848029
H         8.234635       14.179693        4.032873
O        11.178457        8.409947       13.954752
H        11.668529        8.194461       13.137176
H        11.325879        9.371399       14.100700
O        10.079017        4.739978        5.583424
H        10.791203        5.412932        5.470373
H         9.231879        5.021489        5.173316
O         8.246924        8.682645        4.175493
H         8.028214        8.128811        4.978473
H         7.638639        9.354640        4.090026
O         7.183126        2.836803       11.421380
H         6.350437        3.275615       11.657132
H         7.552737        2.512095       12.186810
O         9.902565        0.004699       11.460008
H        10.131506       -0.837112       11.789952
H        10.621445        0.599552       11.519464
O         9.604630        4.138005        8.594441
H         9.774141        4.464790        7.724916
H         8.694512        3.867156        8.646411
O        11.277233       11.031677        0.203158
H        11.738647       11.841679        0.409280
H        10.417713       11.247757       -0.138815
O         1.179688        0.891592        2.033285
H         1.032251        0.077456        2.515587
H         1.826533        1.508365        2.495015
O         5.710990       10.776193       10.705811
H         6.186173       10.753231        9.883467
H         6.272465       10.557917       11.439357
O         9.170166        7.994138       12.460901
H         9.790190        8.227549       13.227273
H         9.603744        7.284669       11.939780
O         0.143840        8.233329        1.771288
H        -0.799573        8.073484        1.642957
H         0.563468        8.631065        0.995517
O         2.137369       13.859142        8.382542
H         1.937120       14.158431        9.308314
H         3.086169       13.765639        8.333053
O         7.809999        4.713523        3.555502
H         8.253898        4.119423        2.930412
H         7.649388        5.506071        2.964055
O        13.100804       13.683827       12.246441
H        12.572567       13.133618       11.654811
H        13.031231       14.630117       11.995443
O         6.811130       13.159482        4.847942
H         6.216402       13.674327        4.306182
H         6.791798       12.309654        4.424323
O        12.640856       13.587781        0.504589
H        13.406502       13.131063        0.795890
H        12.775974       13.654759       -0.415244
O         0.454749       12.003387        1.326152
H         1.350860       12.348972        1.433433
H         0.426267       11.409862        2.042406
O         6.961679        9.915606       13.065290
H         7.309204        9.028505       13.002432
H         6.477172        9.919806       13.939930
O        12.675444        0.943153        7.314095
H        12.552262       -0.054188        7.575799
H        13.700130        1.072399        7.071918
O         5.140047        2.262300        7.368356
H         5.612491        2.534535        6.552601
H         4.449351        2.899271        7.604620
O         4.421688        6.811790       13.458314
H         5.377787        6.776280       13.521078
H         4.164425        7.300224       12.621249
O         1.505999       14.089621       11.071660
H         0.849631       13.465758       11.458775
H         2.347962       14.071112       11.587489
O         6.981670        7.137882        2.364287
H         6.061303        7.015711        2.662921
H         7.326979        7.715366        2.987142
O        11.846319        7.140530        2.046532
H        11.452584        7.331976        1.190316
H        11.228480        7.532973        2.825629
O        10.998472       13.007667        4.541295
H        10.910938       12.464884        5.323598
H        11.423832       13.865517        4.711619
O         1.287252        9.845216       14.123182
H         0.988140        9.798411       13.218293
H         0.744651       10.585032       14.548304
O        10.900387        8.409998        4.244025
H         9.970926        8.585614        4.368932
H        11.289105        9.316191        4.105900
O        12.436474        6.199676        5.241325
H        12.836122        5.375086        5.005371
H        12.110825        6.783569        4.556643
O        14.941151        2.293973       11.602468
H        14.024959        2.344283       11.433066
H        15.255752        1.373237       11.348086
O         7.899993       14.157128        9.639914
H         7.681274       15.041285        9.297068
H         8.589425       14.351066       10.260736
O         7.462362        2.430980        8.784364
H         6.540326        2.481882        8.503244
H         7.327760        2.712312        9.801076
O         5.382606       13.627601       10.322113
H         5.329231       12.650725       10.530539
H         6.307941       13.765925       10.067904
O        10.682710       11.249019        6.868514
H         9.858277       11.693870        7.018776
H        10.582059       10.312261        7.161260
O         0.311992       10.788431        3.907467
H         0.683829       10.035911        4.402243
H        -0.621147       10.570658        3.897017
O         4.260772       11.476625        6.482601
H         5.072855       11.084031        6.831628
H         4.223896       12.395649        6.886169
O         7.786166        1.880178       14.089340
H         8.589048        1.325200       14.282948
H         7.995567        2.778867       14.282111
O        12.442130        7.335276        7.543880
H        12.548554        6.757155        6.773619
H        12.857193        6.900864        8.288452
O         4.357488        7.070582        2.938782
H         4.270591        7.235574        3.913254
H         3.945781        7.822582        2.486046
O         2.115881        9.840937        7.490604
H         1.606037        9.510406        6.754062
H         2.784054       10.490007        7.130022
O         4.251402        7.460061        5.583008
H         3.812070        6.964969        6.257236
H         5.229958        7.454993        5.850666
O         4.233566        4.309741        9.080769
H         5.058684        4.531353        9.491100
H         3.586950        4.213293        9.871858
O         8.553208        4.482315        0.228581
H         7.903673        5.132607       -0.083008
H         9.224424        4.404134       -0.448514
O         4.706503       13.792101        7.790084
H         4.857213       13.875498        8.779249
H         4.832983       14.644914        7.429439
O         0.601221       11.830441        8.881941
H         1.121287       12.570614        8.629937
H         1.022328       11.103999        8.404903
O         1.063618        5.811821       -0.464493
H         1.511503        5.392386       -1.227989
H         1.327483        5.202839        0.186525
O         0.766174        2.943601        0.085072
H         0.214692        2.218043        0.432805
H         0.769734        2.768665       -0.874579
O         2.911201       12.162136        2.466191
H         3.053204       11.316499        2.842273
H         2.700766       12.760509        3.223623
O         1.072547        6.408598        3.461083
H         0.717839        7.037379        2.800611
H         1.719578        5.734751        3.081946
O         8.877791        1.397499        6.126031
H         8.728987        1.695033        7.051976
H         9.705898        1.755169        5.919711
O         9.801557        2.722634        3.089662
H         9.597469        1.814708        3.328262
H         9.978211        3.184615        3.970862
O         4.424994        8.083020       11.108213
H         3.734283        7.993239       10.457946
H         4.617864        9.014105       11.061190
O         6.587602       10.826622        3.640888
H         6.850818       10.685842        2.679082
H         5.690089       10.461436        3.763489
O         7.091267        6.539614       -0.345461
H         7.159668        7.056779        0.488983
H         7.674504        6.973082       -0.964031
O         0.076781        4.177630        4.665766
H         0.013592        3.430820        3.997401
H         0.371485        4.935575        4.239230
O         5.223747        0.949576        0.812339
H         4.501768        1.668551        0.618623
H         6.063574        1.453122        0.678567
O        12.520402       12.914338        8.187753
H        11.857234       12.359326        7.826268
H        13.276114       12.273224        8.358963
O         3.570301        2.853530        0.403965
H         3.834424        3.399925       -0.421864
H         2.623691        2.661384        0.252913
O         4.798129       12.788167        0.156629
H         4.228571       12.690712        0.935808
H         5.128052       13.662341        0.411433
O        11.783739        3.738783        1.415530
H        10.937327        3.467537        1.856836
H        11.823204        4.695070        1.460152
O        11.885545        2.724311        9.114669
H        12.297255        2.191262        8.426044
H        10.984300        3.041396        8.854655
O         0.985757        1.036993        6.608846
H         1.506425        1.834302        6.463006
H         1.443112        0.538750        7.315149
O         6.611422       10.842978        7.756537
H         7.313913       11.509735        7.608913
H         6.967393        9.974899        7.588060
O         2.087569        4.380298       11.140887
H         1.476619        3.591902       11.170753
H         1.685367        5.078128       10.555245
289
iodide-(water)96 snapshot 9
I         7.150000        7.150000        7.150000
O         8.905970       12.186434       13.810698
H         8.978195       13.122181       14.148302
H         8.064031       12.041645       13.420546
O         2.777502        2.197175        3.603480
H         3.599833        1.678487        3.662724
H         2.999896        3.098051        3.234401
O        11.849635        1.786579       11.604231
H        11.791595        2.073826       10.683056
H        11.545776        2.543570       12.168865
O         2.242688        8.390550        9.894195
H         1.831190        7.550147        9.517176
H         2.428392        8.946961        9.123631
O        11.259498        3.952146       12.900445
H        11.915993        4.607717       12.529889
H        11.525129        3.860043       13.838322
O        11.843363       12.034319       10.613947
H        11.332296       11.238143       10.799643
H        11.992275       12.248015        9.671293
O         0.521859        9.804674       11.249125
H         0.423514       10.521876       10.618480
H         1.138682        9.184153       10.916384
O         3.163826        4.671200        2.465357
H         3.861426        5.356139        2.352066
H         3.029303        4.164710        1.618199
O         5.204615        1.073276        3.448488
H         5.335441        1.110578        2.469288
H         5.757278        1.745660        3.869458
O        13.270162        2.157723        3.081096
H        13.916972        1.647604        2.605477
H        12.774375        2.669600        2.437131
O        15.206756        5.985441        9.300882
H        15.691558        5.944447        8.455031
H        14.277848        5.690149        9.159174
O        12.420991        8.384729       11.413356
H        11.769441        8.984026       11.046793
H        13.236258        8.961259       11.346938
O         6.446115        5.776064       10.168554
H         6.744722        6.230245        9.356718
H         5.938981        6.521030       10.627645
O         2.796811        5.713918        7.242769
H         2.359955        5.033188        6.733319
H         3.453469        5.327631        7.800885
O         0.935090        8.485190        5.398873
H         1.109069        7.602564        5.030866
H         0.282192        8.317533        6.117439
O         6.731820        2.698223        5.435141
H         7.480373        2.248785        5.842976
H         7.140784        3.421376        4.949092
O         1.505382       13.546517        4.621045
H         1.363342       14.136547        5.367653
H         0.894994       12.766431        4.657032
O        12.707808        5.268783        9.597411
H        12.263499        4.408992        9.338312
H        12.765271        5.459174       10.538516
O         5.894787       10.379596        1.002644
H         5.112462        9.823022        0.900448
H         5.592077       11.322811        0.782247
O         3.717886       14.354226       12.421142
H         3.996864       13.755403       13.119217
H         4.366369       14.164641       11.698872
O        11.955079       10.784670        2.992267
H        11.709536       10.794077        2.064552
H        11.643874       11.579587        3.531747
O        13.006141        5.848281       12.228208
H        13.920478        5.908892       12.539527
H        12.783499        6.708084       11.826502
O        10.305696        9.645771       10.479137
H        10.352378        9.237296        9.606862
H         9.614731        9.250345       11.002241
O        11.748938        1.184668        4.928946
H        12.195529        1.398391        5.741590
H        12.189921        1.653754        4.204194
O         4.121668       10.317609        4.067944
H         4.127107       10.734847        4.946551
H         3.934162        9.405404        4.220190
O         2.139517        3.513695        6.104185
H         1.351765        3.773843        5.521724
H         2.702069        3.133585        5.441752
O         4.453705        4.120180       12.743000
H         4.470554        5.072618       12.947188
H         3.788776        4.077997       12.038328
O         3.472772        8.539518        0.975022
H         3.543558        7.988930        0.180804
H         2.645037        9.068444        0.788237
O         9.709758        0.038944        0.774597
H         9.498020        0.204682        1.681539
H        10.703411        0.070329        0.709089
O         9.107324        6.039018       11.045168
H         9.556299        5.262813       11.338060
H         8.255345        5.825913       10.606609
O        10.318706        8.831248        7.679410
H        11.134762        8.392066        7.787497
H         9.646103        8.220122        7.419728
O         8.235432       12.697871        7.504428
H         8.255597       13.409976        8.143764
H         7.832411       13.081512        6.723396
O         8.821499       14.458015        3.594503
H         9.407443       13.722526        3.875998
H         8.116445       14.095259        4.128947
O        11.382820        8.612373       13.924054
H        11.874980        8.403149       13.094456
H        11.667089        9.576565       14.147921
O        10.116124        4.534308        5.617549
H        10.993171        4.985787        5.599649
H         9.571956        4.954614        4.901889
O         8.335484        8.477772        4.120603
H         7.902851        8.195253        5.009027
H         7.806435        9.335220        3.836225
O         6.917017        2.880392       11.529958
H         6.244932        3.393554       11.973093
H         7.318803        2.460452       12.260209
O         9.664110       -0.013298       11.313063
H        10.201122       -0.754178       11.166744
H        10.261729        0.709828       11.282469
O         9.459260        3.882133        8.367691
H         9.428450        4.187323        7.479809
H         8.601577        3.496165        8.543352
O        11.369628       11.174191        0.314664
H        11.872845       12.039780        0.235077
H        10.441587       11.424436        0.108578
O         1.200495        0.841639        1.936295
H         0.835820        0.023503        2.216641
H         1.712161        1.197670        2.699879
O         5.628565       10.644519       10.472138
H         5.989329       10.625085        9.591147
H         6.204034       10.427147       11.184069
O         9.008259        8.074574       12.536659
H         9.754369        8.168280       13.128034
H         8.987378        7.136774       12.204104
O         0.187037        8.192923        1.935256
H        -0.759806        7.969443        1.911501
H         0.495268        8.441583        1.052750
O         2.082959       13.651691        8.391057
H         1.850027       13.968977        9.351714
H         3.043230       13.833901        8.238331
O         8.086280        4.686229        3.624446
H         8.540653        4.015179        3.115727
H         7.824402        5.451455        3.074269
O        13.476909       13.708028       11.976247
H        13.170822       12.994371       11.431952
H        13.025449       14.551712       11.706475
O         6.786137       13.252354        4.820991
H         6.136447       13.792122        4.354093
H         6.832344       12.387169        4.438346
O        12.622198       13.483068        0.341644
H        13.299524       13.069077        0.903112
H        13.072806       13.727317       -0.550554
O         0.469916       12.009532        1.509657
H         1.380119       12.201259        1.742253
H         0.259661       11.365706        2.199446
O         6.990551        9.739023       12.768233
H         7.720185        9.134708       12.655200
H         6.697646        9.712241       13.719376
O        12.789022        1.157576        7.398989
H        12.700474        0.259902        7.711544
H        13.672004        1.234461        7.119029
O         4.938614        2.151074        7.413434
H         5.437656        2.517723        6.633107
H         4.363038        2.827156        7.844033
O         4.504272        6.913775       13.584241
H         5.526147        6.960978       13.728698
H         4.426039        7.358954       12.736795
O         1.612015       14.256455       10.924562
H         0.774993       13.871378       11.330188
H         2.346002       14.117271       11.553633
O         7.232453        6.878679        2.095165
H         6.327165        6.724188        2.451100
H         7.638294        7.487395        2.691395
O        11.862319        7.002531        1.828076
H        11.541291        7.521758        1.080648
H        11.321525        7.372324        2.563215
O        11.023733       12.833309        4.565234
H        10.793657       12.398836        5.389163
H        11.340240       13.695254        4.875309
O         1.296411        9.914553       14.188676
H         1.235194        9.821383       13.250332
H         0.819350       10.715902       14.448028
O        11.048123        8.139168        4.181899
H        10.184539        8.277087        4.537229
H        11.440348        8.976328        3.875473
O        12.357943        6.153902        5.376822
H        13.011658        5.686557        4.899423
H        11.893024        6.865023        4.909427
O        14.904675        2.344347       11.889840
H        13.987599        2.258583       11.795963
H        15.292762        1.552333       11.444652
O         7.940811       14.273943        9.417860
H         7.760599       15.182385        9.177901
H         8.541862       14.325734       10.250372
O         7.235244        2.502220        8.919042
H         6.375936        2.540991        8.458118
H         7.048611        2.681148        9.846632
O         5.567818       13.512910       10.484182
H         5.656766       12.548454       10.683238
H         6.424212       13.827766       10.232843
O        10.604179       11.456917        6.783376
H         9.824343       11.934317        7.136432
H        10.302675       10.494493        6.936999
O         0.388477       11.061406        3.980576
H         0.750060       10.261296        4.401656
H        -0.557583       10.856789        3.901256
O         4.225808       11.584723        6.516970
H         5.148379       11.433965        6.765072
H         4.138967       12.525972        6.817201
O         7.521391        1.953042       -0.300152
H         8.294387        1.375374       -0.166415
H         7.927772        2.865612        0.048243
O        12.394851        7.301355        7.989952
H        12.428622        6.888125        7.134538
H        12.523395        6.652453        8.682824
O         4.669525        7.000991        2.777939
H         4.365824        7.193557        3.688305
H         4.183626        7.636235        2.254728
O         2.269995       10.005592        7.644800
H         1.902252        9.729768        6.822588
H         2.919935       10.749220        7.539117
O         4.138910        7.418020        5.382900
H         3.517506        6.953438        5.915016
H         5.013455        7.136907        5.800819
O         4.296880        4.316453        9.241370
H         5.084455        4.795446        9.501571
H         3.562340        4.394045        9.946003
O         8.720955        4.271985        0.050689
H         8.239007        5.009780       -0.365941
H         9.480567        4.103390       -0.505866
O         4.687282       13.812236        7.883685
H         4.762288       13.762799        8.885042
H         4.844801       14.725680        7.648397
O         0.531736       11.468565        9.055785
H         1.031930       12.288208        8.863993
H         0.950077       10.845325        8.443515
O         0.960516        5.893082       13.597477
H         1.836390        5.809017       13.355722
H         0.674536        5.104714       14.072509
O         0.663819        2.851407        0.155855
H         0.742242        1.985062        0.600943
H         0.718999        2.664124       -0.802226
O         3.014840       12.354993        2.442452
H         3.212101       11.548431        2.863239
H         2.759006       12.883487        3.218387
O         1.147488        6.418412        3.518729
H         0.779432        7.108554        2.918537
H         1.940346        5.997220        3.047346
O         9.116916        1.549942        6.126398
H         9.743042        2.175513        6.459289
H         9.535089        1.115400        5.415446
O         9.702341        2.637321        3.127986
H         9.188572        1.792703        3.136627
H        10.055989        2.742707        4.062710
O         4.669897        7.853461       11.027519
H         3.877765        7.909222       10.529912
H         4.952269        8.767690       11.043821
O         6.780825       10.731837        3.589970
H         6.513827       10.720865        2.639479
H         5.797303       10.541162        3.867947
O         7.092656        6.730880       -0.368083
H         7.219814        6.926797        0.593560
H         7.620226        7.278877       -0.940146
O        14.460625        4.223088        4.595601
H        14.051572        3.585968        3.961948
H        14.722244        5.012800        4.004723
O         5.439446        1.113826        0.790387
H         4.667983        1.683582        0.627481
H         6.251458        1.545471        0.593080
O        12.584632       12.602097        8.098203
H        11.919249       12.089551        7.606057
H        13.411897       12.062570        8.248177
O         3.318655        3.066833        0.639951
H         3.832484        3.340579       -0.124025
H         2.462791        2.832598        0.322425
O         4.712757       12.816795        0.479385
H         4.168229       12.649041        1.267640
H         4.991237       13.751353        0.519034
O        11.787142        3.550890        1.408290
H        10.917449        3.361772        1.807784
H        11.903857        4.509743        1.536955
O        11.671944        2.941847        9.187457
H        12.000513        2.232150        8.644371
H        10.731239        3.131356        8.922583
O         0.961758        1.190462        6.719286
H         1.508442        1.993067        6.667255
H         1.470019        0.602102        7.268610
O         6.314989       10.627997        7.817065
H         7.118738       11.191385        7.812320
H         6.631918        9.770270        7.491342
O         2.253551        4.539814       10.913900
H         1.565239        3.875418       11.056748
H         1.780347        5.225874       10.411348
289
iodide-(water)96 snapshot 10
I         7.150000        7.150000        7.150000
O         8.618225       12.153876       -0.326565
H         8.913377       13.029373        0.072422
H         9.051609       12.243392       -1.161809
O         2.721430        2.104266        3.661555
H         3.670871        1.761942        3.616093
H         2.946990        3.055753        3.425498
O        11.792536        1.783542       11.501222
H        11.728962        2.241944       10.621787
H        11.622028        2.475893       12.165723
O         2.517966        8.356708        9.734281
H         2.039350        7.564043        9.400938
H         2.565405        8.998768        8.978847
O        11.108565        4.195292       13.024546
H        11.680367        4.879204       12.645267
H        11.325777        4.169806       13.970817
O        11.467941       12.334944       10.762181
H        11.130535       11.430049       10.919234
H        11.594421       12.267369        9.774456
O         0.516524        9.644056       11.338648
H         0.288605       10.343462       10.658466
H         1.350464        9.294891       11.015090
O         3.247128        4.828018        2.739189
H         3.944262        5.428086        2.574229
H         2.968596        4.428411        1.875746
O         5.216607        1.067465        3.688575
H         5.367124        1.050295        2.666302
H         5.818478        1.699800        4.065489
O        13.272524        2.115576        3.066159
H        14.015410        1.554292        2.660447
H        12.844412        2.564640        2.349886
O         1.108502        6.203703        9.120120
H         1.507934        6.086467        8.259677
H         0.168826        5.881176        9.046222
O        12.620958        8.344637       11.376058
H        11.962390        8.642646       10.744590
H        13.468695        8.781712       11.106214
O         6.309899        5.712364       10.178998
H         6.774529        5.896218        9.341810
H         5.881761        6.614566       10.219040
O         2.881369        5.842347        7.108441
H         2.550350        4.950197        6.826327
H         3.568245        5.608325        7.713639
O         1.110519        8.565928        5.508347
H         1.742671        7.923187        5.161878
H         0.334155        8.040435        5.569439
O         6.670839        2.547797        5.289532
H         7.430236        2.171535        5.721511
H         7.007107        3.350898        4.895151
O         1.615611       -0.598292        4.575956
H         1.655905        0.008067        5.328938
H         0.876226       -1.234755        4.788006
O        12.927976        5.127633        9.719788
H        12.349895        4.425682        9.469982
H        12.799089        5.333378       10.676154
O         5.930518       10.397572        0.644694
H         5.052681       10.048679        0.768972
H         5.670255       11.341099        0.556806
O         3.788228       14.136374       12.415275
H         4.044788       13.647465       13.209773
H         4.384315       13.855402       11.722330
O        12.117489       10.739065        3.072612
H        11.798080       10.897603        2.162925
H        11.647906       11.526707        3.480678
O        12.844406        5.940417       12.203461
H        13.676399        5.879025       12.720689
H        12.667943        6.882904       12.054325
O        10.244226        9.625257       10.424500
H        10.102967        9.337047        9.473619
H         9.668355        9.100043       10.990372
O        11.621871        0.933658        5.022141
H        12.046576        1.018936        5.886700
H        12.155972        1.357231        4.329852
O         4.102556       10.270366        4.054451
H         4.101772       10.669099        4.972830
H         3.897544        9.349923        4.122524
O         1.964257        3.449856        5.897490
H         1.222658        3.747558        5.398028
H         2.343395        2.892271        5.196828
O         4.642671        4.225042       12.791449
H         4.830393        5.109303       13.177493
H         3.879686        4.352851       12.185022
O         3.575120        8.653375        1.006226
H         3.707591        7.916057        0.367482
H         2.716486        9.112411        0.851245
O         9.894788       14.257131        0.963428
H         9.588992       14.402551        1.840955
H        10.872590       14.324100        0.968443
O         8.709624        6.083786       11.096458
H         9.196217        5.311827       10.729733
H         7.752914        5.824867       11.030755
O        10.318427        9.083187        7.844888
H        11.164762        8.634013        8.008346
H         9.640514        8.523124        7.498611
O         7.917957       12.492205        7.322517
H         7.821742       13.233810        7.968731
H         7.606588       12.797040        6.464011
O         8.947458       14.390949        3.481814
H         9.587811       13.657290        3.621379
H         8.010665       14.175932        3.836613
O        11.590274        8.730452       13.864161
H        12.023301        8.771603       12.961840
H        11.386868        9.653838       14.111125
O        10.054228        4.174582        5.612597
H        10.776141        4.788597        5.760926
H         9.498326        4.634669        4.969273
O         8.291064        8.313712        4.054941
H         7.958628        8.087378        4.999559
H         7.805565        9.182380        3.939751
O         6.577075        3.039239       11.569581
H         5.968561        3.564373       12.123091
H         7.059340        2.464660       12.172723
O         9.799416       -0.141086       11.373502
H        10.399713       -0.763621       11.037793
H        10.347304        0.630515       11.480052
O         9.282580        3.737828        8.067878
H         9.332286        3.904053        7.143133
H         8.521336        3.182825        8.242621
O        11.276439       11.203147        0.509918
H        11.854998       11.870260        0.129103
H        10.408993       11.649734        0.373301
O         1.019850       15.068621        2.046169
H         0.994507       14.201841        2.368365
H         1.711817       15.452754        2.669305
O         5.480705       10.526154       10.451930
H         5.917207       10.423534        9.615812
H         6.137603       10.342855       11.206159
O         9.110586        8.265405       12.605085
H         9.977022        8.326571       13.065526
H         9.073843        7.390700       12.055674
O        -0.063228        8.168873        2.079889
H        -0.682693        7.524170        1.671100
H         0.215051        8.669538        1.319848
O         1.848253       13.605918        8.557520
H         1.716541       13.987120        9.385279
H         2.834371       13.658538        8.412062
O         8.211710        4.633990        3.925917
H         8.682724        4.000715        3.413527
H         8.006429        5.414961        3.409154
O        13.590387       13.665215       11.733471
H        13.205495       12.939488       11.309648
H        12.981833       14.423511       11.521015
O         6.760693       13.362309        4.720474
H         6.016264       13.916826        4.388958
H         6.647527       12.564979        4.177573
O        12.738284       13.427683        0.184831
H        13.472724       13.265097        0.830693
H        13.190544       13.765292       -0.673815
O         0.598625       12.129672        1.524664
H         1.554082       12.342633        1.647346
H         0.408888       11.736910        2.429054
O         6.877091        9.939697       12.335974
H         7.757230        9.575041       12.367678
H         6.470694       10.018306       13.232334
O        12.818058        1.292174        7.625207
H        12.762875        0.341733        7.798344
H        13.782627        1.364294        7.426588
O         4.825970        2.306120        7.434120
H         5.493162        2.534381        6.745900
H         4.685411        3.169104        7.912226
O         4.640019        6.713829       13.351582
H         5.564954        6.770391       13.482167
H         4.553078        7.123177       12.426635
O         1.698397        0.362460       10.934057
H         0.846983       -0.039326       11.291338
H         2.361566        0.109051       11.636979
O         7.539959        6.630876        2.313743
H         6.525534        6.738095        2.343126
H         7.870952        7.349622        2.873992
O        12.043642        6.684352        1.458019
H        11.799283        7.287242        0.785765
H        11.873150        7.162511        2.230874
O        10.977472       12.754683        4.383411
H        10.775429       12.312459        5.189649
H        11.447549       13.605510        4.659651
O         1.178283        9.831129       14.181568
H         1.004384        9.903159       13.261895
H         0.915904       10.640382       14.649253
O        11.330311        8.204046        3.849523
H        10.455841        8.273429        4.164052
H        11.594357        9.124070        3.674497
O        12.341757        6.045648        5.678245
H        13.096294        5.598361        5.316898
H        12.106316        6.695060        4.999578
O        14.744088        2.389589       11.861073
H        13.928383        2.473069       11.398599
H        15.267426        1.714538       11.404168
O         7.874857        0.111835        9.273045
H         7.587129        1.026581        9.090957
H         8.500695        0.003210        9.970646
O         7.009183        2.567393        9.140206
H         6.177913        2.456329        8.680491
H         6.828105        2.780343       10.131528
O         5.703179       13.218199       10.645297
H         5.837327       12.257925       10.749311
H         6.491762       13.671868       10.423571
O        10.361808       11.565244        6.798869
H         9.510716       11.959815        7.176837
H        10.194654       10.596538        6.828548
O         0.060833       11.107991        4.243282
H         0.377433       10.292779        4.662889
H        -0.803444       10.973813        3.826194
O         4.213418       11.491615        6.494488
H         5.004290       11.204425        7.001008
H         4.219471       12.404687        6.810605
O         7.714335        1.961146       13.838277
H         8.242988        1.186905       14.064599
H         8.242292        2.800728       13.915017
O        12.349905        7.366457        8.115709
H        12.342704        7.063158        7.201801
H        12.227276        6.501334        8.551435
O         4.858340        6.887702        2.744327
H         4.559569        7.073523        3.655269
H         4.336956        7.468363        2.147747
O         2.386457        9.874785        7.547674
H         1.914415        9.496770        6.799621
H         2.831260       10.697232        7.263092
O         3.978582        7.530727        5.176212
H         3.420902        6.790610        5.437403
H         4.537035        7.684182        5.999755
O         4.356463        4.258515        9.051823
H         5.042699        4.806269        9.448956
H         3.680083        4.052827        9.733859
O         8.854856        4.242146       14.121850
H         8.185992        4.947260       14.078702
H         9.504615        4.432073       13.435729
O         4.663708       13.952061        7.983081
H         4.834872       13.704320        8.928514
H         4.790307       14.919718        7.837339
O         0.457649       11.189397        9.079568
H         1.019339       11.972169        9.043230
H         0.983685       10.524581        8.628819
O         0.910075        5.784343       13.496674
H         1.535083        6.065874       12.880560
H         1.149636        4.930239       13.870298
O         0.611027        2.804376        0.276015
H         0.825187        1.896294        0.589858
H         0.283569        2.718624       -0.660749
O         3.017059       12.537524        2.779766
H         3.151431       11.653739        3.072989
H         2.669494       13.030463        3.524640
O         1.424153        6.417246        3.550817
H         1.117685        7.168966        3.032262
H         2.011503        5.934867        2.984851
O         9.238422        1.709153        6.249968
H         9.761220        2.455917        6.225380
H         9.722976        1.033784        5.729759
O         9.829666        2.679675        3.105816
H         9.330726        1.796083        3.265969
H        10.403664        2.646208        3.884142
O         4.949197        7.788135       10.925667
H         4.088441        8.102590       10.570425
H         5.416314        8.638799       10.929826
O         6.946941       10.641836        3.585016
H         6.939942       10.808245        2.633804
H         5.967499       10.423225        3.769550
O         7.226420        6.638463       -0.401179
H         7.326396        6.803256        0.559727
H         7.699363        7.400959       -0.756272
O        14.179198        4.448829        4.488400
H        13.751365        3.774808        3.918486
H        14.666004        5.052793        3.916906
O         5.459463        1.192210        1.033960
H         4.698425        1.805069        0.869019
H         6.261761        1.534737        0.545580
O        12.632771       12.471007        8.056993
H        11.870902       12.135422        7.526541
H        13.341221       11.860518        8.257453
O         3.243119        2.990962        0.391212
H         3.799825        3.208045       -0.327525
H         2.327138        2.891109        0.091849
O         4.661065       12.870764        0.607624
H         4.060124       12.873232        1.384240
H         5.029366       13.776137        0.585816
O        11.495103        3.654056        1.372087
H        10.679911        3.206265        1.559050
H        11.351492        4.599142        1.556041
O        11.483370        2.881297        9.180038
H        11.991730        2.421151        8.409652
H        10.621021        3.153838        8.783428
O         1.016001        1.052674        6.789461
H         1.474959        1.940658        6.777051
H         1.342316        0.518507        7.565869
O         6.294009       10.339961        7.878065
H         6.999763       11.013114        7.799446
H         6.674840        9.497536        7.607831
O         2.414570        4.416734       11.081448
H         1.691664        3.824261       11.293888
H         1.973874        5.070690       10.494287
289
iodide-(water)96 snapshot 11
I         7.150000        7.150000        7.150000
O         8.666382       12.143014       -0.153815
H         9.185388       12.957538        0.040905
H         7.891860       12.314722       -0.740061
O         2.878373        2.123828        3.741255
H         3.718515        1.733809        4.003492
H         3.159499        3.012234        3.354600
O        11.929370        1.929839       11.525320
H        11.696817        2.330438       10.670267
H        11.569283        2.572017       12.177688
O         2.705008        8.244852        9.790879
H         2.100526        7.634857        9.404305
H         2.670851        8.923143        9.048535
O        11.203117        3.933520       13.011697
H        11.753931        4.721800       12.748549
H        11.366160        3.880952       13.980515
O        11.350018       12.140292       10.490413
H        11.158652       11.201342       10.589423
H        11.612482       12.229264        9.534995
O         0.832171        9.601990       11.409231
H         0.717169       10.272716       10.676075
H         1.680960        9.296293       11.050916
O         3.420953        4.507674        2.575333
H         4.201841        5.028107        2.624535
H         3.497989        4.030804        1.690446
O         5.195614        0.952717        3.956695
H         5.307267        0.956041        3.052317
H         5.909799        1.550256        4.328009
O        13.093418        2.378094        3.134056
H        13.741617        1.719613        2.850360
H        12.542229        2.495957        2.389286
O         1.403422        6.115130        9.111286
H         1.706856        5.971503        8.220807
H         0.459451        5.887969        9.137156
O        12.617451        8.569399       11.333494
H        11.840786        9.033425       11.014296
H        13.473977        8.947414       11.102927
O         6.144559        5.676772       10.004280
H         6.398552        6.003678        9.121169
H         5.740328        6.453258       10.422466
O         2.923649        5.663169        6.822272
H         2.759784        4.750818        6.399487
H         3.537027        5.363441        7.511207
O         1.150145        8.640956        5.403936
H         1.281394        7.880966        4.773829
H         0.314337        8.593690        5.826602
O         6.821474        2.555654        5.245607
H         7.735241        2.188263        5.566908
H         7.098057        3.415045        4.915459
O         1.452432       13.712029        4.699063
H         1.350504       14.263027        5.503074
H         0.755170       12.997910        4.726426
O        13.228890        5.089734        9.612000
H        12.665616        4.513711        9.201064
H        12.922596        5.182798       10.527396
O         5.921726       10.504188        0.416438
H         5.250791        9.868238        0.592990
H         5.519052       11.381530        0.497505
O         3.889272       13.877067       12.379505
H         4.196957       13.641928       13.275954
H         4.582762       13.657013       11.757693
O        12.004978       10.690531        3.122655
H        11.556543       10.696024        2.243821
H        11.553074       11.433487        3.584427
O        12.829495        5.983171       12.263539
H        13.741431        5.950963       12.683685
H        12.629261        6.921564       12.116281
O        10.466895        9.802716       10.488953
H        10.107323        9.556102        9.596606
H         9.744497        9.750003       11.112444
O        11.803156        0.751502        5.063948
H        12.278459        0.805914        5.963119
H        12.310023        1.392944        4.575165
O         4.243988       10.333646        4.216949
H         4.354862       10.835762        5.073726
H         3.751973        9.547420        4.463665
O         1.802495        3.472117        5.853207
H         0.924017        3.756521        5.669716
H         2.106239        2.943300        5.071917
O         4.419554        4.360328       12.689884
H         4.371857        5.176991       13.185780
H         3.591438        4.309676       12.117397
O         3.850947        8.653244        0.770670
H         4.054727        7.876289        0.194151
H         2.939745        8.959827        0.582357
O        10.013573       14.250705        0.839372
H         9.519213       14.169971        1.618364
H        10.927715       14.212134        1.040421
O         8.648113        6.070342       11.308623
H         9.143083        5.768123       10.539788
H         7.770111        5.807462       11.009877
O        10.135717        9.073891        7.918894
H        10.854772        8.370704        7.805089
H         9.375349        8.602089        7.580678
O         7.527443       12.485087        7.097222
H         7.494245       13.110020        7.815142
H         7.260372       12.870857        6.221358
O         9.118717       14.280193        3.438923
H         9.697492       13.576462        3.761932
H         8.184563       14.082071        3.623680
O        11.608222        8.622459       13.778321
H        12.192820        8.744939       12.983500
H        11.379657        9.425754       14.168619
O        10.373265        4.084373        5.548579
H        11.016829        4.811056        5.608718
H         9.576238        4.474037        5.089180
O         8.567327        8.396051        4.158807
H         8.450891        7.942922        5.046550
H         8.009855        9.138009        4.100715
O         6.562010        2.989367       11.648604
H         5.837894        3.496601       12.076106
H         6.952859        2.352496       12.287620
O         9.608020       -0.106958       11.423170
H        10.100046       -0.921497       11.166986
H        10.272745        0.569544       11.516707
O         9.017684        3.863876        8.350782
H         8.797729        4.561887        7.795779
H         8.158438        3.379967        8.615551
O        11.049488       11.277136        0.600118
H        11.709708       11.860024        0.260255
H        10.175823       11.388904        0.107554
O         0.819205       15.145885        2.157893
H         0.918688       14.191534        2.079702
H         1.506890       15.416765        2.817707
O         5.155588       10.564145       10.248025
H         5.717703       10.388407        9.470260
H         5.780663       10.308972       10.936002
O         9.303087        8.277768       12.575072
H        10.140594        8.276309       13.085364
H         9.315624        7.509768       11.911918
O        -0.092396        8.138164        2.138747
H        -0.788705        7.540536        1.743850
H         0.165265        8.601007        1.329338
O         1.832652       13.524846        8.749759
H         1.745675       14.054795        9.620540
H         2.810323       13.504039        8.568735
O         8.087551        4.424645        4.110852
H         8.511445        3.784938        3.519241
H         7.725421        5.106241        3.499701
O        13.379310       13.795562       11.684861
H        12.799349       13.220036       11.263831
H        12.931774       14.672723       11.632159
O         6.847546       13.296479        4.596421
H         6.058403       13.855634        4.423508
H         6.733690       12.512807        4.065063
O        12.977348       13.377323        0.083452
H        13.838256       13.054703        0.484547
H        13.163641       13.634198       -0.883946
O         0.813909       12.190839        1.685229
H         1.688853       12.228456        2.203087
H         0.158085       11.917943        2.342143
O         7.033860       10.021045       12.366955
H         7.755113        9.419087       12.562904
H         6.682172       10.244628       13.225887
O        12.803516        0.914737        7.571623
H        12.762858       -0.005212        7.816969
H        13.705244        1.126047        7.352725
O         4.830999        2.294386        7.208572
H         5.584562        2.475878        6.608726
H         4.603973        3.154775        7.543723
O         4.806548        7.005300       13.337924
H         5.770087        6.935372       13.626093
H         4.773806        7.416203       12.482905
O         1.809274        0.509260       11.168815
H         1.012995       -0.028142       11.425954
H         2.579308        0.162733       11.650702
O         7.613955        6.370540        2.450729
H         6.671404        6.580480        2.565814
H         7.980677        7.139511        2.993088
O        12.088989        6.409372        1.216526
H        11.790275        6.940147        0.517168
H        11.767979        6.814074        1.966130
O        10.848717       12.619677        4.396217
H        10.581163       12.265738        5.345334
H        11.350436       13.443539        4.448371
O         1.015699        9.685849       14.364075
H         0.844814        9.930448       13.483386
H         0.989508       10.504180       14.916173
O        11.435676        8.065199        3.456897
H        10.585411        8.144234        3.814089
H        11.742267        9.008697        3.417004
O        12.167367        6.004332        5.829915
H        12.916555        5.550068        5.311906
H        12.037282        6.832417        5.355869
O        14.580115        2.805116       11.755635
H        13.656514        2.814814       11.577017
H        14.969595        2.075355       11.286521
O         7.961092       14.084334        9.371675
H         7.619798       14.946383        9.140635
H         8.607159       14.351611       10.130341
O         6.971374        2.650000        9.054550
H         6.171328        2.456986        8.578531
H         6.714961        2.965690        9.933219
O         5.663955       13.147217       10.544538
H         5.604195       12.168553       10.477062
H         6.570053       13.467192       10.383341
O        10.196568       11.658744        6.702009
H         9.297016       11.944040        6.889975
H        10.284725       10.709145        6.794296
O         0.082157       11.238215        4.499807
H         0.456417       10.357001        4.694693
H        -0.699080       11.130644        3.995477
O         4.447986       11.470761        6.534771
H         5.034485       10.831449        7.006110
H         4.405408       12.329125        6.922557
O         7.886853        1.766135       13.792372
H         8.486535        1.072066       14.064087
H         8.311944        2.611317       13.981450
O        12.251070        7.458215        8.108533
H        12.261054        6.636809        7.567793
H        12.390834        7.179708        9.004545
O         5.001473        6.917412        2.717093
H         4.561763        6.932669        3.591882
H         4.431386        7.302147        2.022970
O         2.285587        9.676579        7.522346
H         1.909593        9.112793        6.795438
H         2.771103       10.433024        7.140941
O         3.972325        7.695613        5.186390
H         3.606912        6.936446        5.724122
H         4.857528        7.950661        5.611562
O         4.161422        4.439264        8.884048
H         4.825588        4.955701        9.450048
H         3.395070        4.211237        9.472921
O         8.603492        4.334948       14.066700
H         8.000520        5.023150       13.749492
H         9.386819        4.354047       13.473660
O         4.407869       13.789329        8.104975
H         4.857712       13.775669        8.969622
H         4.416666       14.699101        7.810688
O         0.584141       11.101761        9.027287
H         1.035635       11.967731        9.104459
H         1.224437       10.598236        8.467701
O         0.959304        5.579789       13.485468
H         1.368982        4.805007       13.050649
H         0.630340        5.139304       14.248278
O         0.452775        2.812269        0.194732
H         0.508807        2.013089        0.771086
H         0.371078        2.573285       -0.762114
O         3.118053       12.480221        2.945118
H         3.395186       11.644636        3.323979
H         2.704528       13.005732        3.647416
O         1.417633        6.610450        3.673592
H         0.921995        7.112659        2.893039
H         2.027366        6.108129        3.139617
O         8.960906        1.570619        6.198458
H         9.322826        2.089075        6.863567
H         9.706257        1.372775        5.569728
O         9.834881        2.579021        3.236440
H         9.612587        1.659611        3.227477
H        10.309150        2.779595        4.061681
O         4.957313        7.899950       10.792310
H         4.035832        8.040609       10.475757
H         5.401246        8.616696       10.360685
O         6.759400       10.603945        3.382173
H         7.024383       10.764022        2.496109
H         5.856143       10.419359        3.468868
O         7.371713        6.601829       -0.215110
H         7.619949        6.371727        0.672520
H         7.869245        7.406336       -0.398791
O        13.855147        4.639843        4.381542
H        13.535149        3.858690        3.877307
H        14.542065        5.121351        3.901817
O         5.453425        1.320360        1.206272
H         4.868484        2.026206        0.940741
H         6.257749        1.514025        0.659534
O        12.392120       12.689212        8.283189
H        11.646984       12.411440        7.745048
H        13.067963       12.028925        8.173508
O         3.555158        3.023112        0.531227
H         3.883650        3.276522       -0.379067
H         2.603749        2.901283        0.391904
O         4.625312       13.051679        0.626310
H         3.963948       13.081909        1.348725
H         5.151541       13.883641        0.789634
O        11.531115        3.864953        1.330198
H        10.686778        3.646621        1.650342
H        11.676061        4.835018        1.336060
O        11.353459        2.937399        9.152378
H        11.648282        2.616828        8.276445
H        10.452370        3.344663        9.009753
O         1.076964        0.942116        6.759094
H         1.450598        1.816947        6.481191
H         1.606159        0.509164        7.449575
O         6.305761       10.273973        7.810264
H         6.845305       11.082925        7.539296
H         6.724482        9.445059        7.585553
O         2.256960        4.315821       11.148664
H         1.454546        3.753843       11.224216
H         1.955714        5.111581       10.679958
289
iodide-(water)96 snapshot 12
I         7.150000        7.150000        7.150000
O         8.661868       12.074906        0.051228
H         9.051917       12.978903        0.023264
H         8.502067       11.723227       -0.844222
O         2.805404        2.201591        3.848875
H         3.559724        1.610344        4.012943
H         3.084213        3.036612        3.504699
O        12.053208        1.929072       11.361580
H        11.715343        2.303596       10.507915
H        11.749220        2.485281       12.104836
O         2.554718        8.219953        9.831791
H         1.920790        7.401939        9.616479
H         2.762555        8.718226        9.001775
O        11.265668        3.759296       13.084088
H        11.855528        4.507833       12.830743
H        11.314992        3.643722       14.047046
O        11.307440       12.451397       10.796842
H        11.202798       11.544267       11.043959
H        11.461772       12.470200        9.819069
O         1.086382        9.717426       11.442021
H         0.817047       10.544245       11.000741
H         1.730874        9.186148       10.874035
O         3.544572        4.525326        2.670361
H         4.088544        5.281731        2.602969
H         3.692175        4.082422        1.839087
O         5.272013        0.754720        3.973135
H         5.391166        0.996323        3.037566
H         5.751036        1.449442        4.470951
O        12.891273        2.628196        3.256378
H        13.630919        2.116253        3.054123
H        12.363759        2.865302        2.408353
O         1.549443        5.835530        8.975880
H         1.901322        5.660225        8.078371
H         0.542858        5.687000        9.021288
O        12.875643        8.698521       11.421538
H        12.126300        9.053710       10.959073
H        13.752373        9.119000       11.170033
O         6.143839        5.599006        9.973191
H         6.631619        5.747687        9.171700
H         5.735810        6.376352       10.319346
O         2.875899        5.611460        6.510534
H         2.490179        4.863977        6.020966
H         3.392364        5.297682        7.276944
O         0.910940        8.701904        5.257577
H         1.232766        8.171620        4.509025
H         0.154970        8.148175        5.576038
O         6.614943        2.511486        5.391642
H         7.383725        1.998797        5.569373
H         6.954073        3.299417        4.919958
O         1.369589       13.516373        4.597041
H         1.282758       14.044418        5.401004
H         0.745444       12.727588        4.670485
O        13.402805        5.168667        9.555994
H        12.843078        4.511703        9.222198
H        13.152390        5.222962       10.518858
O         5.780759       10.695034        0.474493
H         4.990364       10.162423        0.317184
H         5.497314       11.633689        0.505654
O         3.853352       13.753975       12.407229
H         4.107598       13.591294       13.329241
H         4.629201       13.697453       11.857477
O        11.986603       10.572087        3.038175
H        11.584436       10.460873        2.175760
H        11.668200       11.408708        3.386778
O        12.989490        5.917675       12.181246
H        13.714298        5.778217       12.777181
H        12.889288        6.857672       11.940509
O        10.411880        9.700524       10.489752
H        10.134066        9.363717        9.641999
H         9.735781        9.484836       11.111755
O        11.850427        0.646332        5.031324
H        12.306934        0.764715        5.910842
H        12.066758        1.380635        4.444935
O         4.293496       10.360312        4.337266
H         4.266841       10.889834        5.193377
H         4.051032        9.459803        4.613078
O         1.506636        3.425652        5.741077
H         0.667482        3.861113        5.502883
H         1.954488        2.907018        5.021410
O         4.067284        4.494761       12.629977
H         4.205486        5.360599       12.973129
H         3.338282        4.545099       12.002801
O         4.011079        8.755613        0.723966
H         4.192228        8.277361       -0.136406
H         3.030577        8.838223        0.718993
O        10.078052       14.427765        0.505213
H         9.810977       14.242513        1.374582
H        10.995220       14.294530        0.360905
O         8.678529        5.869530       11.309256
H         9.191876        5.283175       10.802854
H         7.774776        5.722594       11.077250
O         9.892364        9.029266        7.938368
H        10.552105        8.340515        8.032214
H         9.153269        8.538723        7.612724
O         7.569156       12.559155        6.990396
H         7.604441       13.310119        7.557456
H         7.259327       12.862742        6.115402
O         9.146419       14.317385        3.279029
H         9.675204       13.710238        3.855315
H         8.288786       13.896206        3.524646
O        11.599900        8.619749       13.912625
H        12.193136        8.687477       13.124947
H        11.548695        9.529461       14.284616
O        10.581443        3.903612        5.523851
H        11.252547        4.571650        5.662764
H         9.765300        4.346601        5.157867
O         8.824608        8.551762        4.098938
H         8.622873        8.330887        5.052410
H         8.414698        9.298089        3.776287
O         6.647968        2.784722       11.626423
H         6.025754        3.351655       12.115296
H         6.976285        2.106606       12.313517
O         9.597197       -0.171898       11.438870
H        10.357375       -0.717454       11.167552
H         9.860903        0.697465       11.586637
O         8.929827        4.219539        8.696308
H         8.588772        4.876452        8.092631
H         8.231940        3.569240        8.806678
O        11.158537       11.044786        0.480232
H        11.849960       11.657797        0.328598
H        10.249765       11.343910        0.281468
O         0.704843        1.075646        2.225588
H         0.607560        0.279762        2.766978
H         1.474906        1.523458        2.557442
O         5.208699       10.638227       10.242310
H         5.637846       10.436120        9.319355
H         5.933848       10.609211       10.893625
O         9.178055        8.288194       12.497448
H         9.926928        8.332178       13.112586
H         9.141763        7.410707       12.160692
O         0.010239        8.030042        2.029757
H        -0.791374        7.505826        1.668279
H         0.380684        8.582663        1.273825
O         1.821106       13.609138        8.980370
H         1.635165       14.184509        9.780567
H         2.770855       13.611348        8.837685
O         8.048626        4.191298        4.090620
H         8.599957        3.586318        3.520600
H         7.660540        4.882934        3.512615
O        13.136551       13.944076       11.770339
H        12.509557       13.322606       11.383718
H        12.748749       14.796838       11.587837
O         6.943668       12.986999        4.452360
H         6.153295       13.560724        4.301304
H         6.985813       12.188483        3.831893
O        13.017738       13.190413        0.043252
H        13.794730       12.806231        0.544751
H        13.313556       13.402079       -0.877933
O         0.858373       12.189263        1.806952
H         1.762240       12.351306        2.035496
H         0.566604       11.673199        2.541724
O         7.136286       10.147584       12.230669
H         7.680823        9.364037       12.339210
H         6.756874       10.281564       13.136928
O        12.717629        0.890693        7.482526
H        12.595607       -0.015998        7.737484
H        13.710940        1.007552        7.391444
O         4.914237        2.001116        7.128965
H         5.546990        2.389304        6.445427
H         4.295852        2.683007        7.407112
O         5.134623        7.233188       13.230203
H         6.085990        7.086689       13.537523
H         5.105721        7.444302       12.294413
O         1.560041        0.510785       11.483198
H         0.709372       -0.009935       11.606486
H         2.331157        0.073222       11.877282
O         7.518131        6.510755        2.589478
H         6.570786        6.737919        2.489094
H         7.894437        7.180368        3.240376
O        12.060863        6.479496        1.228815
H        11.797179        6.974331        0.470560
H        11.527081        6.962281        1.974831
O        10.928984       12.603187        4.534067
H        10.706685       12.322406        5.479739
H        11.336259       13.483260        4.638288
O         1.063723        9.679417       14.612185
H         1.023628        9.610252       13.683643
H         0.967543       10.640679       14.815085
O        11.299177        7.693775        3.286346
H        10.482373        7.961389        3.646461
H        11.878169        8.482714        3.198900
O        12.084433        6.319373        5.735421
H        12.804103        5.721416        5.494141
H        11.789301        6.673495        4.902757
O        14.460207        2.748095       11.665868
H        13.559538        2.515331       11.456594
H        15.045493        1.934405       11.514119
O         7.893169       13.961482        9.389082
H         7.502789       14.852509        9.270402
H         8.552822       14.145375       10.012317
O         6.866043        2.261748        9.027976
H         6.061309        2.114087        8.519909
H         6.530881        2.570581        9.936167
O         5.512967       13.293346       10.182072
H         5.424520       12.308661       10.022162
H         6.529535       13.396213       10.005128
O         9.991556       11.628279        6.944287
H         9.072230       11.943226        6.978222
H         9.973847       10.708469        7.137802
O         0.119153       11.235442        4.596067
H         0.317938       10.317354        4.942307
H        -0.732150       11.097782        4.231270
O         4.267398       11.470682        6.743283
H         5.042636       11.039431        7.106779
H         4.130270       12.282273        7.224864
O         7.832671        1.614629       13.950502
H         8.633789        1.102049       14.131494
H         8.119432        2.553583       14.028240
O        12.170857        7.637745        8.111961
H        12.173711        7.287271        7.216816
H        12.330667        6.966134        8.733425
O         4.919276        7.004171        2.742100
H         4.479214        7.115800        3.612994
H         4.478822        7.554271        2.029557
O         2.478470        9.672270        7.503993
H         2.108311        9.205585        6.735458
H         3.128700       10.340421        7.224505
O         4.225347        7.749332        5.336524
H         3.668420        6.966396        5.602959
H         5.083278        7.503078        5.847582
O         3.905524        4.487504        8.790576
H         4.657712        4.935565        9.184624
H         3.437509        4.095318        9.589745
O         8.517127        4.096318       14.042664
H         7.930777        4.864108       14.099647
H         9.171282        4.319088       13.365642
O         4.305002       13.759004        8.089798
H         4.915097       13.788674        8.906561
H         4.404883       14.571321        7.608876
O         0.454194       11.300763        9.019009
H         0.824828       12.201410        9.087406
H         1.035061       10.836200        8.383968
O         0.837152        5.346245       13.562661
H         1.335147        5.344035       12.692994
H         0.808347        4.437125       13.750759
O         0.694686        2.912283        0.174282
H         0.345580        2.299073        0.844778
H         0.335357        2.600994       -0.718588
O         3.266576       12.425596        2.985126
H         3.359455       11.565201        3.414996
H         2.723892       12.936044        3.664199
O         1.353045        6.572108        3.584780
H         0.888583        7.024653        2.803104
H         2.006800        5.949378        3.317496
O         8.945649        1.226628        6.353725
H         9.297826        1.998423        6.788193
H         9.709942        0.974882        5.814482
O         9.854502        2.594078        3.323520
H         9.577288        1.700691        3.207907
H        10.257665        2.777777        4.192643
O         5.018899        7.856018       10.785597
H         4.140682        7.943529       10.296663
H         5.371686        8.762317       10.754367
O         6.737319       10.581996        3.118462
H         6.380789       10.462164        2.236041
H         5.974555       10.437090        3.702903
O         7.441886        6.894895       -0.014674
H         7.706797        6.773892        0.922571
H         7.979529        7.631016       -0.322160
O        13.869757        4.707655        4.501257
H        13.376705        4.117365        3.902421
H        14.586157        5.217699        4.083941
O         5.734387        1.293068        1.368258
H         5.283963        1.994783        0.889572
H         6.578967        1.211377        0.810036
O        12.291874       12.564457        8.101134
H        11.580768       12.019374        7.799088
H        13.017980       11.971189        8.228368
O         3.622474        2.951985        0.352463
H         3.778499        3.418085       -0.489890
H         2.658554        2.919656        0.330638
O         4.617986       13.187010        0.751468
H         4.004485       13.106743        1.518431
H         5.116622       14.005924        0.875708
O        11.576783        3.806433        1.403583
H        10.719489        3.683709        1.780733
H        11.804520        4.772920        1.412618
O        11.521483        3.040271        8.949611
H        11.821716        2.439247        8.214736
H        10.651364        3.411379        8.824968
O         1.083702        0.946509        6.963632
H         1.305839        1.836344        6.555489
H         1.664052        0.669639        7.673875
O         6.449640       10.366195        7.918570
H         6.975675       11.066928        7.538544
H         6.745114        9.465239        7.758829
O         2.054208        4.490491       10.971457
H         1.224455        3.937445       11.109068
H         1.980609        5.003228       10.136686
289
iodide-(water)96 snapshot 13
I         7.150000        7.150000        7.150000
O         8.813218       11.910955        0.067705
H         8.768987       12.889888        0.012829
H         8.042972       11.596335       -0.374281
O         2.873129        2.185420        3.756511
H         3.740131        1.599176        3.725839
H         3.088106        3.097449        3.414100
O        11.736340        2.002229       11.090890
H        11.696847        2.457634       10.234373
H        11.503748        2.632580       11.850598
O         2.399750        8.115792        9.723884
H         1.832995        7.399240        9.493155
H         2.445837        8.579413        8.906651
O        11.213434        3.868873       12.978550
H        11.816259        4.576594       12.613917
H        11.500288        3.733241       13.946280
O        11.446402       12.247102       10.735586
H        11.229638       11.293198       10.817201
H        11.688930       12.300668        9.804592
O         1.099171        9.953966       11.590144
H         0.908242       10.687118       10.953936
H         1.605764        9.359826       11.053163
O         3.557327        4.660618        2.743424
H         3.996822        5.532618        2.659435
H         3.662380        4.139908        1.896795
O         5.142121        0.552575        3.819923
H         5.526639        0.932963        2.959952
H         5.581290        1.030264        4.567108
O        13.003680        2.690184        3.454098
H        13.831237        2.235027        3.076365
H        12.491286        3.039920        2.667231
O         1.288470        6.002671        8.492517
H         1.659374        5.936915        7.598439
H         0.421572        5.716800        8.571059
O        13.164846        8.550410       11.776310
H        12.616395        8.886405       11.089435
H        13.955356        9.099483       11.717841
O         6.196025        5.417411       10.025993
H         6.807796        5.717801        9.341211
H         5.783490        6.320294       10.241096
O         2.810182        5.604650        6.349751
H         2.337354        4.803849        6.081079
H         3.490169        5.220298        6.936200
O         0.773245        8.574428        5.370956
H         0.858748        7.801019        4.812454
H        -0.179822        8.470050        5.636860
O         6.703848        2.330895        5.518309
H         7.544873        1.937531        5.835313
H         6.935215        3.105354        4.953115
O         1.401252       13.572214        4.485704
H         1.334691       14.157299        5.246724
H         0.690150       12.922684        4.664623
O        13.245152        5.381108        9.461983
H        12.622823        4.726474        9.190458
H        13.150909        5.400757       10.424617
O         5.847829       10.907193        0.429511
H         5.074494       10.283673        0.344668
H         5.433074       11.779840        0.584716
O         3.617094       13.730451       12.448565
H         3.887934       13.598178       13.364738
H         4.349923       13.650016       11.866199
O        12.058844       10.337518        3.167487
H        11.758299       10.384023        2.251292
H        11.652492       11.127031        3.515352
O        12.974103        5.775647       11.995331
H        13.763574        5.631741       12.598300
H        12.993942        6.723362       11.788533
O        10.391203        9.812709       10.518465
H        10.219136        9.403337        9.632942
H        10.120458        9.190937       11.193725
O        11.714098        0.806351        4.936376
H        11.960123        1.013359        5.797953
H        12.078481        1.468779        4.318058
O         4.355731       10.273827        4.493781
H         4.352296       10.753069        5.354841
H         4.239860        9.326346        4.703349
O         1.404924        3.311885        5.929581
H         0.553398        3.644830        5.528529
H         1.757039        2.769513        5.159598
O         4.178184        4.724440       12.517896
H         4.702165        5.512417       12.572378
H         3.490567        4.893976       11.866645
O         3.928742        8.811304        0.858395
H         4.060046        8.295746        0.077037
H         2.978174        9.102396        0.813030
O        10.168100       14.612817        0.322968
H        10.012794       14.416651        1.216409
H        10.907610       14.030826        0.198044
O         8.712792        5.643208       11.337684
H         9.091153        5.169090       10.611147
H         7.771928        5.563239       11.231955
O         9.774211        8.999958        8.016761
H        10.636234        8.451289        7.909212
H         9.003941        8.436460        7.958864
O         7.733659       12.642281        7.017107
H         7.754699       13.361104        7.725532
H         7.288795       13.060912        6.288052
O         9.293800       14.194396        3.057144
H        10.013835       13.644017        3.553710
H         8.465879       13.685458        3.240409
O        11.452494        8.455090       13.706376
H        12.074777        8.517782       12.958073
H        11.529309        9.388913       14.038102
O        10.522402        3.739969        5.646441
H        10.921515        4.608031        5.837146
H         9.562734        3.949007        5.486670
O         8.703091        8.781280        3.949955
H         8.405229        8.704466        4.939952
H         8.087758        9.476295        3.564249
O         6.576112        2.578518       11.550661
H         5.967675        3.294799       11.780495
H         6.971783        2.284266       12.441795
O         9.347163        0.018281       11.571296
H         9.979831       -0.729658       11.471970
H         9.853439        0.777022       11.254300
O         8.994339        4.391953        8.979497
H         8.753909        4.883981        8.164496
H         8.285261        3.775699        9.107537
O        11.365274       10.947747        0.407729
H        11.974132       11.671632        0.102365
H        10.520589       11.292337        0.124440
O         0.705933        1.375331        2.572501
H         0.686220        0.404592        2.700682
H         1.638152        1.609975        2.850188
O         5.502903       10.637661       10.396054
H         5.904594       10.678595        9.516624
H         6.144576       10.746399       11.116346
O         9.134726        8.081444       12.502393
H         9.953444        8.277374       13.020870
H         9.020155        7.127332       12.188086
O        -0.104629        7.780153        1.845482
H        -0.774215        7.124919        1.428925
H         0.417246        8.261064        1.169222
O         1.745661       13.904670        9.195589
H         1.682099       14.275508       10.094483
H         2.674423       13.921895        8.932622
O         8.027888        4.281470        4.076989
H         8.480439        3.709254        3.483028
H         7.714786        5.070936        3.615440
O        13.262871       13.944535       12.103737
H        12.753468       13.195021       11.594067
H        12.919399       14.699464       11.701104
O         7.053125       12.843512        4.212015
H         6.298688       13.299411        3.821748
H         7.047579       11.933322        3.798908
O        12.818992       12.974539        0.176638
H        13.488631       12.452707        0.690943
H        13.223612       13.323929       -0.641382
O         0.719266       11.989573        1.783265
H         1.693520       12.099923        1.941060
H         0.391755       11.785643        2.666559
O         7.064544       10.449338       12.400958
H         7.790666        9.806724       12.281404
H         6.579170       10.409835       13.268768
O        12.673246        1.056112        7.508210
H        12.429025        0.166036        7.790100
H        13.632398        0.896730        7.320175
O         4.683296        1.976093        7.449879
H         5.378881        2.319820        6.791551
H         4.299395        2.687181        7.993604
O         5.110316        7.125211       13.350670
H         5.996996        7.106438       13.670556
H         5.155883        7.570729       12.493682
O         1.402877        0.229565       11.731144
H         0.553531       -0.303412       11.800845
H         2.213798       -0.272724       12.047598
O         7.437392        6.727221        2.879105
H         6.573843        7.024783        2.568609
H         7.811121        7.526764        3.371716
O        12.061421        6.411477        1.143202
H        11.685669        6.910123        0.403832
H        11.703850        6.784786        1.975834
O        10.912697       12.490458        4.491511
H        10.542855       12.095457        5.334620
H        11.362260       13.348603        4.728104
O         1.418539        9.873801       14.564887
H         1.361447        9.901162       13.626283
H         1.049604       10.695790       14.961672
O        11.136158        7.788527        3.494973
H        10.224553        8.046686        3.725746
H        11.546772        8.676862        3.495225
O        12.137816        6.665654        5.551507
H        12.870847        6.115208        5.296939
H        11.736428        6.966221        4.656854
O        14.682692        2.635689       11.808852
H        13.847134        2.421571       11.399880
H        15.078225        1.755748       11.885455
O         7.832742       13.984809        9.251167
H         7.607856       14.932869        9.036896
H         8.498604       13.983653       10.025669
O         6.950688        1.986260        9.072701
H         6.116432        1.959311        8.599800
H         6.727433        2.123283        9.991358
O         5.332700       13.362124       10.183136
H         5.297132       12.424565       10.158908
H         6.250676       13.601692       10.086515
O        10.087229       11.404113        7.191126
H         9.269414       11.929824        7.224311
H         9.823834       10.494003        7.322512
O        -0.098115       11.089232        4.368330
H         0.483644       10.321082        4.625768
H        -0.835701       10.668845        3.906076
O         4.136592       11.440851        6.931122
H         4.970798       11.266790        7.407059
H         4.063932       12.418137        7.145443
O         7.734904        1.500207       -0.266396
H         8.589380        1.148620       -0.546702
H         8.037489        2.374925        0.049747
O        12.152900        7.697539        8.020536
H        12.089888        7.335373        7.077591
H        12.450787        6.909101        8.460646
O         4.657396        7.134566        2.819370
H         4.601936        7.408312        3.751741
H         4.278720        7.773870        2.184071
O         2.348470        9.638289        7.592023
H         2.153152        9.262434        6.720318
H         3.211446       10.113243        7.435355
O         4.376316        7.698438        5.347569
H         3.692366        7.022430        5.477158
H         5.116400        7.500042        6.017590
O         4.089591        4.145791        8.617319
H         4.808647        4.578205        9.066830
H         3.255997        4.398740        9.086078
O         8.611964        4.097793       14.091805
H         8.241472        4.992629       14.156799
H         9.392700        4.238991       13.522410
O         4.051831       13.798924        7.777267
H         4.595244       13.762500        8.606750
H         4.315721       14.656213        7.338387
O         0.324411       11.496511        8.944097
H         0.837763       12.323857        9.031821
H         0.790898       10.976558        8.276423
O         0.800374        5.486686       13.535468
H         1.441961        5.117079       12.861523
H         0.749661        4.924899       14.273420
O         1.025603        2.717081        0.066181
H         0.635617        2.030748        0.607127
H         0.501964        2.729350       -0.813277
O         3.306348       12.451118        2.975903
H         3.452739       11.689002        3.546841
H         2.737840       13.102540        3.499005
O         1.438539        6.284661        3.437145
H         0.962983        6.794593        2.814819
H         2.001047        5.589005        3.124508
O         9.017811        1.013364        6.498631
H         9.784359        1.672539        6.500744
H         9.108082        0.630419        5.657127
O         9.946698        2.536297        3.094613
H         9.551011        1.629989        3.261936
H        10.310863        2.792634        3.988751
O         4.965213        8.013710       10.515636
H         4.108142        8.187354       10.056458
H         5.540348        8.800725       10.424906
O         6.874610       10.453503        2.946171
H         6.477641       10.461318        2.068425
H         6.052305       10.220450        3.505515
O         7.745054        6.974517        0.145145
H         7.964131        7.048996        1.099515
H         8.224540        7.669989       -0.351619
O        13.906049        4.898810        4.727916
H        13.595694        4.201196        4.105812
H        14.430208        5.493506        4.163797
O         5.817558        1.290198        1.430411
H         5.315480        1.863589        0.846868
H         6.713982        1.195118        1.140665
O        12.178656       12.388730        8.211727
H        11.540909       11.697940        7.797421
H        12.995850       11.939347        8.409035
O         3.680082        2.846186        0.395453
H         3.998282        3.483375       -0.307909
H         2.709915        2.762264        0.286615
O         4.691195       13.270697        0.805337
H         4.175166       13.101377        1.620213
H         5.067817       14.122118        0.960121
O        11.441156        3.832022        1.409690
H        10.639331        3.449560        1.763660
H        11.398376        4.752573        1.425658
O        11.768672        3.174437        8.703865
H        12.147927        2.340818        8.281789
H        10.933417        3.367418        8.293323
O         0.892858        0.926541        7.043562
H         1.158638        1.864948        6.832840
H         1.202836        0.641554        7.891443
O         6.555588       10.561253        8.002398
H         7.161081       11.224537        7.539117
H         6.766580        9.658097        7.730571
O         1.905627        4.541164       10.980409
H         1.262056        3.885077       11.171395
H         1.469488        5.118024       10.289812
289
iodide-(water)96 snapshot 14
I         7.150000        7.150000        7.150000
O         9.073610       11.872513        0.098450
H         9.354233       12.818567       -0.043975
H         8.457715       11.701169       -0.593725
O         3.109267        2.312625        3.832151
H         3.794658        1.679842        3.776503
H         3.455706        3.175997        3.488054
O        11.559339        1.929305       11.199994
H        11.618118        2.268398       10.332415
H        11.291979        2.702315       11.701724
O         2.148811        8.173846        9.851033
H         1.545880        7.524386        9.439675
H         2.268651        8.694221        9.041035
O        11.104571        3.950188       12.789327
H        11.735778        4.623366       12.501003
H        11.435022        3.657485       13.697035
O        11.586127       12.215085       10.920491
H        11.296855       11.294479       11.020460
H        11.809722       12.403165        9.964133
O         1.143201       10.066875       11.539227
H         1.074471       10.687860       10.761971
H         1.594455        9.350826       11.025418
O         3.532262        4.652025        2.567774
H         4.104273        5.485723        2.536923
H         3.515614        4.229748        1.642062
O         5.139474        0.589355        3.987786
H         5.410822        0.914198        3.146692
H         5.650177        1.172864        4.607543
O        12.941869        2.954488        3.507735
H        13.611129        2.395648        3.071526
H        12.441931        3.285741        2.746452
O         1.039126        6.194145        8.381001
H         1.492736        6.069686        7.528454
H         0.109019        5.794555        8.399618
O        13.255334        8.425291       11.774555
H        12.677584        8.824278       11.129589
H        13.975392        9.124800       11.947244
O         6.014279        5.479930       10.031466
H         6.588506        5.740183        9.292121
H         5.715861        6.424197       10.248847
O         2.952073        5.509670        6.360646
H         2.616488        4.688986        6.042815
H         3.418972        5.161864        7.160263
O         0.692218        8.255817        5.530085
H         1.414787        7.846797        5.019228
H         0.047014        7.587176        5.771156
O         6.678848        2.005332        5.641914
H         7.585581        1.591060        5.712423
H         6.869786        2.895932        5.271011
O         1.210748       13.682375        4.577744
H         1.083205       14.064086        5.434844
H         0.685628       12.873296        4.517324
O        12.915391        5.595448        9.109030
H        12.387232        4.763294        8.722332
H        13.054581        5.459510       10.075988
O         5.749976       10.854967        0.561979
H         5.006627       10.176270        0.642084
H         5.422935       11.746832        0.842025
O         3.732741       13.557285       12.641026
H         4.095007       13.445737       13.539579
H         4.402467       13.523608       11.972695
O        11.882365       10.389792        3.086296
H        11.535738       10.452864        2.164844
H        11.375349       11.064750        3.616594
O        12.941931        5.752175       12.002712
H        13.614357        5.658193       12.674271
H        13.035146        6.697245       11.805297
O        10.480982        9.754172       10.806990
H        10.358831        9.253493        9.964146
H         9.990019        9.198779       11.405798
O        11.595634        0.778732        4.901700
H        11.790683        1.015673        5.839297
H        12.117966        1.444515        4.428192
O         4.573673       10.342234        4.439330
H         4.699049       10.743780        5.291125
H         4.274941        9.458814        4.654693
O         1.567833        3.207348        6.025781
H         0.858243        3.717368        5.671066
H         2.056365        2.841305        5.275530
O         4.465466        4.561646       12.573140
H         4.849700        5.419209       12.642325
H         3.679285        4.626534       12.043222
O         3.948830        8.964549        0.897571
H         4.226953        8.415382        0.154511
H         3.051947        9.214222        0.629655
O        10.195803       14.497310        0.346112
H         9.922960       14.290741        1.249421
H        11.128570       14.728949        0.427438
O         8.729188        5.571614       11.525400
H         9.022477        5.083556       10.768975
H         7.806027        5.336402       11.417793
O         9.931086        8.849036        8.210855
H        10.853642        8.352506        8.104918
H         9.285616        8.140564        8.204027
O         7.925350       12.621320        6.894436
H         8.001595       13.245860        7.592432
H         7.746183       13.129891        6.123963
O         9.366730       13.993842        2.799957
H         9.933517       13.424227        3.393402
H         8.446624       13.706981        2.952047
O        11.331884        8.251414       13.653678
H        12.143836        8.138124       13.123556
H        11.372080        9.130573       14.169227
O        10.192535        3.722586        5.808806
H        11.032713        4.223379        5.730539
H         9.514719        4.368956        5.461370
O         8.478084        9.006157        4.114557
H         8.297880        8.829029        5.092319
H         7.785351        9.567791        3.847467
O         6.346746        2.454588       11.661049
H         6.014359        3.322336       11.926018
H         7.029258        2.133546       12.405490
O         9.379909        0.094147       11.456110
H        10.028573       -0.626316       11.420211
H         9.974378        0.874948       11.377058
O         9.098210        4.250989        8.951087
H         8.872221        4.901186        8.234006
H         8.286373        3.668481        9.022692
O        11.273610       10.553631        0.601708
H        11.971830       11.219128        0.383132
H        10.446330       11.067001        0.310506
O         0.828755        1.414713        2.737051
H         0.750073        0.612498        3.302912
H         1.713118        1.714016        2.815252
O         5.721466       10.714631       10.471658
H         6.177657       10.847573        9.663459
H         6.426869       10.844432       11.122084
O         9.056864        8.081405       12.288988
H         9.802183        8.056021       12.951346
H         8.977380        7.143490       11.975378
O         0.076358        7.647456        1.646529
H        -0.602764        7.040840        1.289755
H         0.369432        8.181993        0.907803
O         1.530019       -0.238540        9.177201
H         1.700919        0.058678       10.077064
H         2.419303       -0.025018        8.722058
O         8.050827        4.382980        4.183002
H         8.367317        3.707817        3.584387
H         7.696331        5.118519        3.707509
O        12.817796       13.824426       12.192257
H        12.394631       13.006458       11.873544
H        12.424474       14.452353       11.674175
O         7.225650       13.041403        4.077237
H         6.375415       13.450444        4.021017
H         7.036881       12.128016        3.834983
O        12.795918       13.024455        0.460457
H        13.598032       12.662962        0.894549
H        12.909542       13.427414       -0.381676
O         0.721943       11.829054        1.749746
H         1.611393       11.995495        2.178874
H         0.242145       11.457788        2.547907
O         7.411294       10.604959       12.788069
H         7.757498        9.682486       12.894326
H         6.896268       10.778002       13.576536
O        12.430483        0.864364        7.470034
H        12.259714       -0.044541        7.846995
H        13.368260        0.969362        7.175556
O         4.773028        1.944489        7.402203
H         5.544165        2.097184        6.806068
H         4.591280        2.796598        7.816956
O         5.196667        7.242753       13.367920
H         6.091962        7.193756       13.696769
H         5.187218        7.720903       12.507839
O         1.342950        0.090689       11.784845
H         0.583276       -0.543814       11.888055
H         2.138244       -0.296039       12.161790
O         7.286230        6.760756        3.034190
H         6.352624        7.033871        2.903893
H         7.726224        7.452246        3.478584
O        11.736614        6.491385        1.238934
H        11.479700        7.198594        0.544933
H        11.410799        6.906454        2.061994
O        10.911062       12.344024        4.567287
H        10.782384       11.916335        5.404531
H        11.389772       13.172841        4.764548
O         1.683531        9.911325       14.378406
H         1.535229       10.184242       13.483125
H         1.341956       10.584658       14.973995
O        10.964134        7.940613        3.340888
H        10.038024        8.215654        3.473421
H        11.423513        8.807873        3.244295
O        12.210964        6.780634        5.573705
H        12.805678        6.063017        5.262387
H        11.885937        7.211210        4.767977
O        14.662106        2.461309       11.830616
H        13.738037        2.233838       11.771953
H        15.132399        1.598591       11.825490
O         7.779078       13.836871        9.321264
H         7.695375       14.748944        8.982204
H         8.383560       14.063040       10.146333
O         7.144984        2.333729        9.039176
H         6.394783        2.423219        8.454304
H         6.819228        2.365867       10.003304
O         5.051484       13.355038       10.241342
H         5.219808       12.373412       10.470743
H         5.917378       13.785139       10.097445
O        10.299359       11.259460        6.892846
H         9.494306       11.713634        7.069293
H        10.218599       10.284651        7.048544
O         0.025386       11.077794        4.120418
H         0.443920       10.204897        4.239243
H        -0.937629       10.979186        3.862187
O         4.230250       11.147273        6.909385
H         5.082929       10.874484        7.327643
H         4.014421       12.077916        7.019425
O         7.781710        1.732901       13.846503
H         8.620370        1.271039       13.681220
H         8.078956        2.597184       14.172712
O        12.114443        7.766284        7.947145
H        12.129624        7.353051        7.076619
H        12.147871        7.055282        8.580832
O         4.639695        7.071461        2.778022
H         4.463462        7.427458        3.642787
H         4.190989        7.708925        2.196513
O         1.859538        9.741119        7.587543
H         1.427633        9.288402        6.821683
H         2.719847       10.124571        7.274575
O         4.164773        7.633388        5.381557
H         3.701056        6.838496        5.655509
H         5.021550        7.668850        5.774667
O         4.117805        4.396304        8.702971
H         4.700533        4.958720        9.285903
H         3.406301        4.091805        9.269812
O         8.755217        4.171520       -0.114492
H         8.196176        4.937371        0.071219
H         9.297796        4.463551       -0.862644
O         3.807672       13.852733        7.872614
H         4.321756       13.649424        8.708077
H         4.237017       14.687201        7.616070
O         0.472924       11.574476        8.954852
H         1.016689       12.381876        8.952976
H         0.914244       11.009047        8.281117
O         0.874427        5.570081       13.522948
H         1.470310        5.731441       12.769177
H         1.135165        4.738840       13.904319
O         1.319857        2.586017        0.223743
H         0.972577        1.942305        0.816183
H         0.940097        2.436962       -0.668423
O         3.190084       12.291523        2.886941
H         3.529433       11.551312        3.400072
H         2.929607       13.000309        3.527050
O         1.373732        6.193917        3.389019
H         0.981404        6.705550        2.588984
H         1.911702        5.473693        3.012757
O         9.108425        0.988265        6.351083
H         9.518620        1.872889        6.089132
H         9.712928        0.301202        6.057693
O         9.775729        2.458721        3.013573
H         9.562062        1.503902        2.959077
H        10.106698        2.652379        3.904596
O         4.880405        7.789731       10.630734
H         3.925431        7.789467       10.387638
H         5.308881        8.603238       10.365428
O         6.667109       10.407930        2.851960
H         6.524714       10.534448        1.907524
H         5.768281       10.285091        3.270400
O         7.616156        6.717893        0.238858
H         7.642309        6.685073        1.224064
H         8.313955        7.289249       -0.122298
O        13.986953        4.876150        4.898331
H        13.563888        4.210201        4.294060
H        14.729494        5.292467        4.382027
O         5.666288        1.368788        1.345789
H         5.111525        2.056937        0.903793
H         6.590003        1.472851        1.086052
O        12.274759       12.745414        8.374699
H        11.650375       12.114872        7.910460
H        13.182951       12.352432        8.442078
O         3.959672        3.092542        0.448251
H         4.324401        3.745114       -0.242815
H         3.049427        2.964060        0.202053
O         4.703429       13.248517        0.740583
H         4.114706       13.041689        1.464156
H         5.148746       14.165237        0.913860
O        11.655551        3.713369        1.309184
H        10.845250        3.358765        1.632274
H        11.481025        4.725860        1.188751
O        11.850149        3.365635        8.479027
H        11.949085        2.511003        8.069090
H        10.894468        3.575280        8.352902
O         0.731628        0.767839        6.914745
H         1.118580        1.616578        6.832079
H         1.033830        0.489572        7.844675
O         6.550205       10.650588        7.916818
H         7.035705       11.387616        7.538828
H         7.056141        9.879989        7.621424
O         1.877864        4.760896       10.832599
H         1.263420        3.971249       10.871817
H         1.676855        5.269696        9.960233
289
iodide-(water)96 snapshot 15
I         7.150000        7.150000        7.150000
O         9.421928       11.982014        0.140971
H         9.600839       12.971273       -0.002124
H         8.950101       11.623227       -0.586640
O         3.228275        2.594870        4.037350
H         3.931858        1.939005        3.922185
H         3.492802        3.344732        3.477458
O        11.539371        1.892004       11.232362
H        11.500044        2.022942       10.309428
H        11.276596        2.774415       11.666210
O         2.171968        8.304003        9.867682
H         1.439864        7.693019        9.614842
H         2.346491        8.858763        9.082144
O        11.096866        3.996155       12.795382
H        11.732908        4.607662       12.456531
H        11.447455        3.675827       13.610027
O        11.201364       12.093573       11.081650
H        10.998408       11.137182       11.183578
H        11.643532       12.159655       10.169353
O         1.024415       10.132421       11.445162
H         0.910478       10.893082       10.842561
H         1.340957        9.325983       10.934327
O         3.490172        4.700374        2.491597
H         3.986154        5.535795        2.697822
H         3.534220        4.473809        1.529171
O         5.300095        0.678140        3.944462
H         5.594992        0.789247        2.952800
H         5.933248        1.252145        4.442040
O        12.916405        2.900913        3.452217
H        13.722251        2.514493        3.122264
H        12.519310        3.306128        2.659637
O         1.062613        6.247089        8.629144
H         1.418414        6.092523        7.732762
H         0.064905        6.151685        8.590803
O        13.091299        8.532501       11.558280
H        12.385375        8.991069       11.107372
H        13.850764        9.108672       11.564838
O         6.160292        5.672809       10.080208
H         6.687753        6.007190        9.341703
H         5.681548        6.397131       10.470036
O         3.035402        5.463477        6.667150
H         2.725789        4.606259        6.343618
H         3.352786        5.383597        7.586833
O         0.665649        8.022053        5.582681
H         1.117468        7.557941        4.838473
H        -0.259745        7.792262        5.620666
O         6.966298        1.995975        5.498776
H         7.832887        1.509552        5.585831
H         7.153564        2.925051        5.229969
O         1.032350       13.560255        4.534127
H         0.850538       14.009274        5.380370
H         0.467976       12.777322        4.430015
O        12.690514        5.549031        9.101831
H        12.595799        4.682688        8.828711
H        12.854243        5.498754       10.091471
O         5.725864       10.804741        0.431091
H         5.024214       10.153901        0.659129
H         5.470677       11.702061        0.687704
O         3.541240       13.397367       12.672404
H         3.984304       13.519074       13.521119
H         4.179323       13.598659       11.999821
O        11.911010       10.523678        3.215982
H        11.726743       10.550105        2.250694
H        11.615962       11.367313        3.666810
O        12.983300        5.772943       11.869335
H        13.793982        5.578476       12.411532
H        13.015401        6.751120       11.787275
O        10.751495        9.514188       10.862124
H        10.398583        9.400155        9.934401
H        10.124820        9.146644       11.468512
O        11.537484        0.661853        4.814316
H        11.609404        0.791130        5.779274
H        12.311274        1.100600        4.470483
O         4.340791       10.316916        4.396275
H         4.258582       10.852335        5.254862
H         3.893691        9.499071        4.681305
O         1.748587        3.091327        5.972132
H         0.974015        3.737863        5.779532
H         2.270382        2.847531        5.141029
O         4.656630        4.581267       12.471342
H         4.787112        5.418955       12.934038
H         4.146708        4.798982       11.739120
O         3.972647        8.830142        0.830845
H         4.415196        8.226625        0.188877
H         3.089296        9.104377        0.433602
O        10.165976       14.377572        0.246054
H         9.735822       14.332892        1.138471
H        11.102942       14.105175        0.313755
O         8.524554        5.437307       11.460806
H         9.060985        5.060958       10.786973
H         7.606065        5.296967       11.195023
O         9.975813        9.167746        8.438943
H        10.893551        8.776241        8.129893
H         9.307211        8.505444        8.210988
O         8.218594       12.439337        6.718092
H         8.335475       13.251750        7.133886
H         8.039893       12.624830        5.781051
O         9.418637       13.887893        2.796660
H         9.892068       13.188938        3.343472
H         8.538018       13.680928        3.091709
O        11.252813        8.170793       13.644487
H        11.945770        8.240666       13.015703
H        11.189044        8.951756       14.170057
O         9.867844        3.631841        5.919949
H        10.298794        4.393596        6.295056
H         9.168453        3.977246        5.338278
O         8.385667        8.893517        4.369768
H         8.075486        8.734815        5.321021
H         7.920020        9.684943        3.968624
O         6.173658        2.341800       11.569343
H         5.867391        3.148835       11.977283
H         6.929364        2.045979       12.043203
O         9.602055       -0.103109       11.187228
H        10.104971       -0.922469       11.122448
H        10.187926        0.605717       11.404344
O         9.292933        4.169900        8.857939
H         9.021358        4.879044        8.276631
H         8.561168        3.543023        8.927293
O        11.272642       10.459346        0.608992
H        12.152725       10.737724        0.336008
H        10.470030       11.142431        0.295391
O         0.869839        1.465368        2.869545
H         0.769242        0.648695        3.418789
H         1.636635        1.910673        3.218041
O         5.984977       10.581385       10.654267
H         6.511509       10.687147        9.871717
H         6.596734       10.652800       11.423232
O         8.831924        8.095726       12.394209
H         9.667496        8.046144       12.904849
H         8.792438        7.250121       11.975076
O         0.230456        7.612238        1.416027
H        -0.711917        7.375506        1.285817
H         0.438689        8.210428        0.728705
O         1.363869       14.108385        9.052969
H         1.355313       14.247731       10.047139
H         2.277462       13.989207        8.725938
O         7.948784        4.267519        4.329531
H         8.352040        3.889414        3.536234
H         7.595889        5.132305        4.129368
O        12.837228       14.047997       12.555540
H        12.526001       13.328037       11.963635
H        12.453860       14.805420       12.178632
O         7.247854       13.081217        4.091742
H         6.403028       13.520436        4.178864
H         7.136317       12.205124        3.786608
O        12.673475       12.906054        0.706349
H        13.350721       12.852226        1.381428
H        13.013768       13.338907       -0.124542
O         0.914438       11.763588        1.383259
H         1.759350       12.170631        1.743717
H         0.668746       11.243853        2.185625
O         7.702105       10.522656       12.830622
H         7.773573        9.533984       12.865591
H         7.022951       10.678666       13.466169
O        12.232803        0.968787        7.343912
H        12.283273        0.049100        7.756649
H        13.124437        1.099154        7.038727
O         4.950112        1.936572        7.420221
H         5.553107        2.055362        6.713698
H         4.360656        2.654681        7.383671
O         5.135511        7.202446       13.401046
H         6.079670        7.125632       13.710723
H         5.082146        7.558752       12.411160
O         1.274229       14.145207       11.814699
H         0.435893       13.837704       12.275120
H         2.107628       13.965025       12.328121
O         7.269863        6.720470        2.958659
H         6.301388        6.956419        2.890733
H         7.718318        7.412108        3.404350
O        11.546656        6.297865        1.463578
H        11.443072        6.902402        0.722844
H        11.166414        6.767290        2.174766
O        10.907937       12.489479        4.536776
H        10.898615       12.060402        5.405611
H        11.327120       13.334869        4.714961
O         1.672906        9.759477       14.083104
H         1.472319       10.089464       13.205488
H         1.309766       10.407555       14.690015
O        10.705987        8.022712        3.430930
H         9.826729        8.255057        3.804394
H        11.234122        8.858326        3.330623
O        12.367719        6.848768        5.302628
H        12.965125        6.110363        5.217284
H        11.904550        7.138101        4.496460
O        14.589808        2.551779       11.863735
H        13.643133        2.613132       11.635419
H        14.889897        1.651104       11.614512
O         7.528003       14.121602        9.421336
H         7.406560       15.079243        9.243063
H         8.229385       14.057738       10.046968
O         7.269808        2.535519        9.269464
H         6.665735        2.623473        8.535868
H         6.734397        2.555135       10.058339
O         5.067849       13.234141       10.261030
H         5.248291       12.261402       10.581899
H         5.998610       13.565621       10.055730
O        10.583167       11.139183        6.800817
H         9.680902       11.518538        6.926046
H        10.452257       10.279774        7.328298
O         0.005448       10.846341        4.137861
H         0.236533       10.112764        4.702162
H        -0.861566       10.589927        3.834606
O         4.055902       11.077167        6.894780
H         4.857211       10.906255        7.411472
H         3.764817       11.983227        7.119616
O         7.773886        1.936542       13.796021
H         8.613482        1.467347       13.806973
H         8.090182        2.862252       13.881002
O        12.285232        8.019027        7.926795
H        12.321749        7.633570        7.073897
H        12.228392        7.335895        8.554931
O         4.672009        7.069417        2.804647
H         4.279824        7.520170        3.598694
H         4.271208        7.538247        2.038907
O         1.541305        9.828604        7.476135
H         1.200436        9.167254        6.862771
H         2.334559       10.262738        7.153280
O         3.922789        7.683383        5.284775
H         3.468340        6.859307        5.669906
H         4.797710        7.522199        5.584320
O         3.875720        4.625993        8.832746
H         4.648449        5.060057        9.266280
H         3.188786        4.572787        9.491668
O         8.903689        4.261611        0.038452
H         8.222691        4.910655        0.268598
H         9.233973        4.459382       -0.833282
O         3.756362       13.649906        8.099413
H         4.256180       13.301121        8.920514
H         4.220086       14.369620        7.722246
O         0.404370       11.706544        9.168787
H         0.895617       12.553378        9.113859
H         0.710932       11.083120        8.493320
O         1.029356        5.485631       13.428759
H         1.568738        4.915242       12.930296
H         0.915707        4.976877       14.286222
O         1.571006        2.579453        0.370338
H         1.191749        2.186401        1.141432
H         0.962799        2.415658       -0.376258
O         3.107456       12.257592        2.912150
H         3.489931       11.438082        3.326499
H         2.647785       12.743130        3.657330
O         1.314100        6.224964        3.473567
H         0.937266        6.638803        2.669681
H         2.076263        5.719976        3.135361
O         9.193784        1.160453        6.183321
H         9.443094        2.117456        6.414334
H         9.829909        0.987079        5.449116
O         9.494334        2.431847        3.041662
H         9.481229        1.541621        2.681520
H        10.087879        2.440888        3.744847
O         4.598231        7.928604       10.863428
H         3.646594        7.943367       10.660017
H         4.833776        8.856044       10.712070
O         6.777131       10.721624        3.132204
H         6.661513       10.665339        2.145039
H         5.873689       10.540138        3.513683
O         7.362652        6.502385        0.381833
H         7.369505        6.597023        1.352468
H         8.132136        7.019456        0.128752
O        14.115542        4.716789        5.115660
H        13.670053        3.984368        4.598889
H        14.615807        5.317002        4.554994
O         5.735858        1.334496        1.274921
H         5.118252        2.047080        0.946056
H         6.630650        1.587562        0.782401
O        12.384303       12.669743        8.481856
H        11.781294       12.119967        7.939881
H        13.225068       12.243711        8.710344
O         4.091777        3.285975        0.399490
H         4.629273        3.622862       -0.307574
H         3.301236        2.856529        0.068512
O         4.665236       13.264694        0.938585
H         4.101939       13.251515        1.714589
H         5.185922       14.033547        1.050670
O        11.785085        3.775056        1.046798
H        10.965014        3.387279        1.300753
H        11.614724        4.687137        1.141680
O        11.587852        3.229522        8.451591
H        11.656641        2.450094        7.900601
H        10.659734        3.402062        8.599567
O         0.491764        0.801021        6.675600
H         1.116214        1.567439        6.496624
H         0.661613        0.577617        7.628921
O         6.645747       10.484065        7.891356
H         7.105222       11.265577        7.508216
H         7.153316        9.710217        7.593592
O         1.970241        4.881083       10.646216
H         1.647729        3.944200       10.753063
H         1.582908        5.344769        9.869960
289
iodide-(water)96 snapshot 16
I         7.150000        7.150000        7.150000
O         9.352164       11.797853       -0.021459
H         9.584163       12.728474        0.003179
H         8.804814       11.622372       -0.786644
O         3.373365        2.546867        3.928143
H         4.146247        1.962341        3.791870
H         3.532689        3.378722        3.418849
O        11.779675        1.971813       11.209687
H        11.838638        2.157736       10.288193
H        11.438766        2.750974       11.709316
O         2.240345        8.559658        9.588610
H         1.732713        7.716770        9.550949
H         2.013540        8.925310        8.666896
O        11.243577        4.119653       12.658978
H        11.737025        4.802750       12.215269
H        11.589424        4.014680       13.566176
O        11.287683       12.145553       11.116331
H        11.051062       11.222168       11.346765
H        11.573999       12.166328       10.159251
O         0.733292       10.161694       11.405742
H         0.490701       10.940426       10.870908
H         1.274633        9.639338       10.743006
O         3.423065        4.935090        2.585217
H         3.979403        5.721114        2.668242
H         3.629599        4.590895        1.692749
O         5.432607        0.926547        3.671333
H         5.677484        1.070559        2.769043
H         5.989881        1.430236        4.274197
O        12.982401        2.679818        3.392277
H        13.897381        2.284720        3.293750
H        12.698359        3.124149        2.556909
O         0.944182        6.195727        8.829382
H         1.289297        5.972088        7.950677
H         0.012369        5.962507        8.791422
O        13.033489        8.384599       11.568560
H        12.159141        8.799350       11.285544
H        13.652296        9.097150       11.512477
O         6.135165        6.092615       10.093311
H         6.567303        6.512262        9.339319
H         5.563023        6.783659       10.451669
O         2.728623        5.696722        6.758122
H         2.642711        4.777735        6.489165
H         3.437582        5.614141        7.420668
O         0.622144        8.066739        5.542258
H         1.047368        7.289523        5.128415
H        -0.308444        7.812392        5.402313
O         6.809557        2.175128        5.429467
H         7.640549        1.669512        5.491372
H         7.064113        3.133249        5.100160
O         0.873135       13.223893        4.283320
H         0.577830       13.665686        5.065147
H         0.505281       12.334208        4.321388
O        12.749706        5.498636        9.157366
H        12.714359        4.563440        9.082180
H        12.850140        5.681516       10.157284
O         6.000635       10.846432        0.436264
H         5.231351       10.299368        0.576026
H         5.622333       11.751841        0.611776
O         3.359399       13.239405       12.685941
H         3.806846       13.425094       13.516842
H         4.055231       13.196864       12.046247
O        11.930230       10.354068        3.241321
H        11.890722       10.258428        2.249223
H        11.514326       11.208859        3.475141
O        13.190099        5.898497       11.735537
H        13.936337        5.524978       12.290631
H        13.216309        6.870111       11.891253
O        10.603350        9.347831       10.911082
H        10.265182        9.439363        9.980077
H         9.925590        8.834963       11.324377
O        11.666144        0.804611        4.612360
H        11.775036        0.930079        5.563179
H        12.257898        1.469310        4.184344
O         3.937743       10.285913        4.418722
H         3.880607       10.618139        5.289607
H         3.519882        9.418784        4.405365
O         1.789707        3.109221        6.268901
H         1.092943        3.570466        5.818588
H         2.357922        2.896740        5.527167
O         4.707267        4.719788       12.195717
H         4.778083        5.521235       12.743351
H         3.856051        4.880923       11.817804
O         3.816922        8.573257        0.770808
H         4.322766        8.134023        0.101486
H         3.079162        8.987923        0.278906
O        10.161804        0.306373        0.166310
H        10.086785        0.429095        1.126636
H        10.921380        0.849419       -0.074009
O         8.409451        5.499530       11.452532
H         8.922449        5.194592       10.691750
H         7.544136        5.746686       11.065005
O        10.012064        9.122709        8.365433
H        10.858521        8.658376        8.103676
H         9.321119        8.610880        7.934093
O         8.351005       12.391797        6.625060
H         8.125226       13.023619        7.251129
H         8.089260       12.714673        5.740742
O         9.312734       14.084741        2.817817
H        10.036951       13.623110        3.334759
H         8.454089       13.828946        3.194319
O        11.193230        7.996372       13.690473
H        11.750096        8.072643       12.924074
H        11.424541        8.900076       14.118361
O         9.887218        3.766698        6.036641
H        10.365748        4.289966        6.645175
H         9.166504        4.248766        5.674005
O         8.155135        8.667954        4.488178
H         7.614954        8.512470        5.382890
H         7.833140        9.404848        3.916014
O         6.024303        2.332152       11.620870
H         5.464331        3.041295       11.894133
H         6.696137        2.194927       12.251585
O         9.418669       -0.164611       10.944082
H         9.859591       -1.056581       11.033844
H        10.129270        0.458904       10.706070
O         9.076922        4.387534        8.986891
H         9.103327        5.057171        8.350602
H         8.247336        3.825583        8.909974
O        11.598924       10.387274        0.560649
H        12.106958       11.229725        0.653745
H        10.671408       10.769943        0.520908
O         1.050467        1.533577        3.036937
H         1.085975        0.620121        3.392332
H         1.931238        1.896747        3.423434
O         6.152179       10.315750       10.655596
H         6.702184       10.395439        9.876344
H         6.699978       10.405068       11.449684
O         8.783979        7.746409       12.714531
H         9.672530        7.795608       13.134784
H         8.797727        6.871236       12.151345
O         0.258168        7.623434        1.266798
H        -0.425735        7.035761        0.831651
H         0.778546        7.969252        0.583973
O         1.297461       -0.140582        8.986394
H         1.086517        0.037996        9.906688
H         2.244945       -0.305668        8.790693
O         7.708905        4.281773        4.118140
H         8.250740        3.923389        3.390094
H         7.460258        5.216710        3.866345
O        12.782519       14.122552       12.755873
H        12.523176       13.379737       12.163218
H        12.551080       14.947492       12.318376
O         7.247391       13.217952        4.376019
H         6.414418       13.696914        4.341758
H         7.202206       12.285321        4.009655
O        12.654680       12.784338        0.930169
H        13.605001       12.844792        1.022547
H        12.568351       13.354287        0.126611
O         0.978335       11.636319        1.339071
H         1.751534       12.075119        1.668518
H         0.677752       11.048575        2.082412
O         7.770236       10.421721       12.787848
H         8.068261        9.475867       12.600833
H         7.025512       10.314267       13.457736
O        12.224106        0.882544        7.283493
H        12.059906       -0.041491        7.600597
H        13.152865        0.798810        6.966272
O         5.159788        1.905905        7.554139
H         5.741877        2.091795        6.786005
H         4.634567        2.656180        7.759019
O         4.940739        6.902019       13.399053
H         5.868951        6.845654       13.788052
H         4.985873        7.370504       12.491918
O         1.024594       14.277008       11.605956
H         0.272436       14.030231       12.229136
H         1.857924       13.991867       12.010959
O         7.287067        6.635209        3.035559
H         6.341236        6.825356        2.985527
H         7.582932        7.442336        3.514540
O        11.559335        6.415833        1.541645
H        11.369939        6.802442        0.684715
H        11.268589        6.958967        2.234872
O        11.003910       12.517968        4.403216
H        10.981154       12.025530        5.245770
H        11.589072       13.319675        4.516511
O         1.548047        9.399663       13.896876
H         1.260896        9.852352       13.100792
H         1.311581       10.029939       14.585630
O        10.712576        8.118706        3.639068
H         9.802436        8.262884        3.937070
H        11.041617        9.059668        3.615177
O        12.454522        7.082965        5.284577
H        12.838262        6.238965        5.402262
H        11.883685        7.199453        4.531575
O        14.738844        2.622283       11.934381
H        13.766345        2.619271       11.725036
H        15.026005        1.747614       11.582336
O         7.327149       14.274160        9.422956
H         7.354321       15.249528        9.386335
H         8.143568       14.076152        9.949074
O         7.185873        2.688216        9.279323
H         6.519627        2.421445        8.639222
H         6.645236        2.766066       10.081112
O         5.322865       12.982024       10.474185
H         5.492723       12.011293       10.570849
H         6.131336       13.420224       10.176131
O        10.809671       11.390623        6.847806
H         9.858426       11.725007        6.725913
H        10.615609       10.555118        7.384361
O         0.212046       10.700382        4.061536
H         0.544512        9.991121        4.599367
H        -0.734001       10.416952        3.867301
O         3.909771       11.165330        7.008334
H         4.761557       11.157046        7.430026
H         3.672156       12.068150        7.335340
O         7.840342        1.893535       13.832465
H         8.575091        1.290685       13.795194
H         8.175914        2.795109       14.056910
O        12.293042        8.184916        7.752794
H        12.355876        7.719981        6.927034
H        12.360764        7.448942        8.331039
O         4.636344        7.208908        2.845204
H         4.406241        7.554325        3.739036
H         4.213751        7.717261        2.125670
O         1.505125        9.817472        7.495175
H         1.257962        9.202731        6.800169
H         2.327641       10.260300        7.290510
O         3.826150        7.623514        5.362341
H         3.369603        6.825173        5.638309
H         4.623283        7.597428        5.869720
O         4.102007        4.558813        9.003464
H         4.854360        4.802834        9.602133
H         3.325562        4.305214        9.594164
O         8.991081        4.238452        0.172048
H         8.370409        4.996577        0.111691
H         9.549934        4.324372       -0.599498
O         3.886592       13.505418        8.215443
H         4.424158       13.228469        8.929444
H         4.267773       14.276186        7.819292
O         0.313504       11.637265        9.374871
H         0.598223       12.547489        9.196315
H         0.700004       11.028207        8.727777
O         1.067676        5.374287       13.323702
H         1.500134        5.311346       12.462917
H         1.256593        4.494167       13.735465
O         1.514231        2.608484        0.376013
H         1.115802        2.335365        1.194607
H         0.945890        2.238518       -0.340422
O         2.969753       12.420587        3.050012
H         3.328627       11.625642        3.507973
H         2.360626       12.811441        3.677193
O         1.301245        6.286192        3.546801
H         0.838117        6.827717        2.917333
H         1.975731        5.819366        3.055908
O         9.276042        0.982568        6.201090
H         9.562379        1.933932        6.275389
H         9.896842        0.700061        5.454855
O         9.416578        2.456776        3.047413
H         9.564877        1.487369        2.980915
H         9.883899        2.582983        3.831094
O         4.635833        8.274778       11.096455
H         3.771814        8.477862       10.743668
H         5.228668        9.020535       10.945001
O         6.822181       10.721392        3.283381
H         6.745581       10.730342        2.295870
H         5.919622       10.567872        3.604262
O         7.305707        6.508443        0.310898
H         7.450003        6.616047        1.291884
H         7.918732        7.129288       -0.125750
O        14.083112        4.485049        5.065851
H        13.564613        3.994470        4.437239
H        14.580291        5.158092        4.494148
O         5.986210        1.367076        1.215636
H         5.255408        1.930421        0.872479
H         6.725849        1.531908        0.717816
O        12.073820       12.546557        8.698806
H        11.644246       12.084991        8.008518
H        12.942492       12.178792        8.794526
O         4.158850        3.201370        0.336616
H         4.571471        3.512656       -0.452621
H         3.436123        2.643142       -0.079626
O         4.609089       13.160499        1.004745
H         4.054748       13.230422        1.820262
H         5.174887       13.967677        1.060579
O        11.650906        3.684484        1.078152
H        10.739359        3.418923        1.265399
H        11.628922        4.741747        1.281077
O        11.540442        3.003414        8.766109
H        11.698269        2.197814        8.120405
H        10.568669        3.182233        8.782602
O         0.387402        0.906054        6.595941
H         0.734928        1.769276        6.466766
H         0.662343        0.580001        7.457642
O         6.589522       10.446606        7.972828
H         7.253407       10.898219        7.396461
H         6.489744        9.503997        7.761595
O         1.945527        4.600242       10.853159
H         1.497428        3.702429       11.002094
H         1.488613        5.024130       10.082932
289
iodide-(water)96 snapshot 17
I         7.150000        7.150000        7.150000
O         9.521455       11.676266       14.225785
H         9.310859       12.606952       13.999361
H         8.806437       11.167766       13.863705
O         3.364989        2.506618        4.024763
H         4.165497        1.939039        3.896568
H         3.425167        3.317316        3.482149
O        12.225555        1.983571       11.400262
H        11.924500        2.279145       10.490735
H        11.825829        2.693335       11.936314
O         2.261684        8.647239        9.772408
H         1.966914        7.726199        9.657839
H         2.119835        9.032831        8.900812
O        11.384596        4.297030       12.728718
H        12.098679        4.918955       12.360598
H        11.554005        4.371237       13.674704
O        11.436684       12.112939       11.425973
H        10.904627       11.291980       11.421744
H        11.693166       12.281823       10.528008
O         0.686222        9.824511       11.333643
H         0.417663       10.673188       10.910233
H         1.252758        9.427198       10.681492
O         3.449763        4.905042        2.570908
H         3.881965        5.730478        2.296479
H         3.629597        4.414495        1.727203
O         5.570369        1.047549        3.587827
H         5.757110        1.135022        2.615467
H         6.148776        1.651708        4.102132
O        13.114541        2.624002        3.096160
H        14.044451        2.273398        3.072953
H        12.740996        3.044561        2.304614
O         1.017407        6.133491        9.101613
H         1.481066        5.783064        8.314701
H         0.072581        5.904345        9.027176
O        12.913912        8.369477       11.668608
H        12.034221        8.763241       11.391446
H        13.696711        8.951411       11.500832
O         5.896020        6.537893       10.199193
H         6.161525        6.991262        9.395299
H         5.206595        7.171971       10.515492
O         2.548776        5.764279        7.081867
H         2.266606        5.232933        6.307044
H         3.336612        5.327741        7.463037
O         0.760177        8.435543        5.379706
H         1.312249        7.760989        4.909480
H        -0.144591        8.027405        5.527261
O         6.728983        2.392750        5.591617
H         7.615988        2.042353        5.608883
H         6.903159        3.189157        5.147253
O         0.596704       13.269734        4.295244
H         0.478935       13.638144        5.160555
H         0.497390       12.297674        4.441487
O        12.670964        5.533184        9.144584
H        12.318470        4.746187        8.825139
H        12.720955        5.543406       10.106916
O         6.037774       10.717758        0.746801
H         5.281432       10.157255        0.839239
H         5.641582       11.585826        0.759623
O         3.149637       13.161635       12.577823
H         3.579208       13.223934       13.440443
H         3.816171       13.026273       11.930568
O        12.074635       10.217531        3.149050
H        11.973457       10.296663        2.194100
H        11.652748       11.030332        3.424485
O        13.344469        5.676199       11.781800
H        14.135927        5.553476       12.353032
H        13.244119        6.624402       11.838941
O        10.162800        9.395622       10.955333
H         9.864488        9.324888       10.035458
H         9.548838        8.847197       11.386888
O        11.677388        0.776273        4.569302
H        11.889142        0.993019        5.506304
H        12.146897        1.435747        4.094449
O         3.826777       10.323291        4.463019
H         3.827660       10.790429        5.302296
H         3.645668        9.409546        4.733747
O         1.854160        3.359697        6.177059
H         1.119204        3.631024        5.526918
H         2.523073        2.990003        5.581035
O         4.324520        4.363745       12.063269
H         4.540838        5.279173       12.401692
H         3.474105        4.334315       11.620742
O         3.853546        8.666754        0.753011
H         4.185270        8.111457        0.036047
H         3.033395        9.077593        0.445499
O        10.030801        0.572652        0.126777
H         9.928472        0.253996        1.029817
H        10.890214        0.202332       -0.056143
O         8.282639        5.569954       11.522117
H         8.855973        5.320737       10.818284
H         7.504282        5.906950       11.040021
O         9.956403        9.094448        8.054160
H        10.764639        8.639261        7.924087
H         9.367234        8.440637        7.641800
O         8.167461       12.439651        6.973760
H         8.033395       13.158429        7.546933
H         7.824493       12.843136        6.167896
O         9.195490       14.238376        2.725487
H         9.998958       13.950558        3.279948
H         8.422817       13.911265        3.253363
O        11.459724        7.999492       13.785403
H        12.162117        8.043026       13.079618
H        11.573182        8.842813       14.263592
O         9.947373        3.940399        5.945713
H         9.566608        4.445527        6.675160
H         9.297918        3.994257        5.272625
O         8.152894        8.667659        4.299263
H         7.905550        8.417404        5.278700
H         7.549198        9.312247        3.978820
O         6.004781        2.387097       11.769572
H         5.256391        2.953552       11.962280
H         6.442704        2.116627       12.547934
O         9.423784       -0.076801       10.893110
H        10.080495       -0.767135       11.156697
H         9.567437        0.595659       11.640978
O         8.933705        4.669138        9.136786
H         8.342823        5.279495        8.725246
H         8.330397        3.884525        9.254787
O        11.661394       10.357545        0.504863
H        12.133772       11.173735        0.353587
H        10.761989       10.688256        0.489586
O         1.174960        1.450279        2.961379
H         1.136415        0.601320        3.445811
H         1.953970        1.910691        3.221789
O         6.354435       10.330168       10.488110
H         6.585679       10.251001        9.516511
H         7.175888       10.273252       10.959902
O         8.969257        7.658165       12.944336
H         9.865762        7.722550       13.370756
H         8.808880        6.732218       12.502151
O         0.228744        7.501490        1.391256
H        -0.726549        7.467712        1.273866
H         0.659817        8.066525        0.772521
O         1.446517       14.011161        8.819361
H         1.290231       14.257027        9.741570
H         2.435159       13.860175        8.780718
O         7.677640        4.225440        4.022066
H         8.268680        3.646357        3.506019
H         7.688163        5.108308        3.619790
O        12.556115       14.027190       12.685859
H        12.168921       13.197818       12.323276
H        12.295176       14.791162       12.079114
O         7.124920       13.385428        4.425808
H         6.284726       13.943607        4.282604
H         6.783516       12.460463        4.196701
O        12.989039       12.717440        1.050768
H        13.764008       12.323652        1.482696
H        13.288571       13.421206        0.464851
O         0.937600       11.286838        1.434134
H         1.667464       11.831070        1.715039
H         0.879567       10.621016        2.174965
O         7.709882       10.061943       12.701400
H         8.136754        9.161933       12.739462
H         6.988552       10.323102       13.329249
O        12.114240        0.730366        7.367124
H        11.774851       -0.071218        7.822525
H        13.089287        0.694965        7.141887
O         5.161981        1.900989        7.738339
H         5.775706        2.079405        6.965575
H         4.660237        2.728127        7.832118
O         4.889463        6.773188       13.419969
H         5.746625        6.622218       13.852671
H         5.126873        7.315931       12.676566
O         0.933485        0.093752       11.553604
H         0.111971       -0.235335       12.054929
H         1.742020       -0.433211       11.810308
O         7.107087        6.620234        2.889150
H         6.133992        6.782157        2.838092
H         7.493833        7.311143        3.416145
O        11.716853        6.393234        1.644468
H        11.446198        6.875217        0.835286
H        11.282863        6.846554        2.326270
O        11.260371       12.529386        4.187721
H        11.043113       12.211571        5.051878
H        11.836458       13.345140        4.256631
O         1.329287        9.291287       13.980755
H         1.096996        9.528170       13.101126
H         1.176514       10.158601       14.463489
O        10.733999        8.022990        3.813659
H         9.810125        8.267509        3.863941
H        11.186342        8.871072        3.667719
O        12.579230        7.097152        5.337931
H        12.467919        6.206385        5.583306
H        11.768196        7.336976        4.898305
O        14.754067        2.566337       11.983507
H        13.791212        2.415451       11.757985
H        15.126745        1.699553       11.954698
O         7.236460       14.098011        9.161400
H         7.233255       15.057200        8.942550
H         8.026629       14.137994        9.766251
O         7.051785        2.817177        9.282298
H         6.262350        2.549094        8.746096
H         6.783922        2.658385       10.220097
O         5.237674       12.759176       10.681802
H         5.554867       11.865078       10.735787
H         6.019018       13.342082       10.505535
O        10.632602       11.534281        6.781375
H         9.770824       11.929806        6.897002
H        10.566703       10.616241        7.154736
O         0.303318       10.451465        3.831726
H         0.529105        9.731354        4.417433
H        -0.629612       10.425424        3.560076
O         3.901325       11.157011        7.057769
H         4.704121       10.665607        7.201827
H         4.069188       12.028963        7.584071
O         7.993932        1.872982       13.728005
H         8.784610        1.355199       13.904774
H         8.256008        2.751845       14.013960
O        12.341646        8.011298        7.744051
H        12.341169        7.460761        6.907191
H        12.698189        7.463851        8.387010
O         4.681971        7.420025        2.953290
H         4.274335        7.625782        3.851872
H         4.309892        8.044432        2.270566
O         1.519902       10.020489        7.433559
H         1.432642        9.488453        6.617700
H         2.288384       10.527189        7.262773
O         3.891988        7.670540        5.509500
H         3.229081        7.109452        5.904911
H         4.745769        7.528854        5.914090
O         4.468111        4.360492        8.864416
H         5.158428        4.814274        9.405134
H         3.783117        4.120076        9.521565
O         8.958344        4.243876        0.082012
H         8.272854        4.947423        0.125761
H         9.272818        4.457311       -0.785417
O         4.058001       13.686607        8.512326
H         4.548136       13.545066        9.387473
H         4.478604       14.471405        8.166624
O         0.166853       11.663212        9.122354
H         0.613765       12.535447        9.024018
H         0.637967       11.122354        8.406361
O         1.087046        5.300382       13.340581
H         1.456547        4.871309       12.595323
H         1.012067        4.656747       14.038931
O         1.307179        2.704726        0.355639
H         0.957857        2.009400        0.918202
H         1.103838        2.535910       -0.582784
O         3.029651       12.573750        2.947384
H         3.132540       11.708578        3.414489
H         2.337108       12.995790        3.418023
O         1.189472        6.397672        3.503030
H         0.871125        6.989205        2.761458
H         1.835121        5.826614        3.086141
O         9.058081        0.888749        6.164140
H         9.529881        1.265164        6.940361
H         9.721183        0.718974        5.427886
O         9.586333        2.648169        3.094467
H         9.456202        1.678174        2.981231
H        10.446507        2.770240        3.521292
O         4.645367        8.451134       11.280256
H         3.817323        8.675086       10.884264
H         5.321234        9.104973       10.924360
O         6.392651       10.579356        3.341642
H         6.366284       10.612954        2.389935
H         5.492571       10.543273        3.675876
O         7.242343        6.440940        0.265926
H         7.344604        6.518965        1.278472
H         7.903794        7.010792       -0.208862
O        14.036373        4.447002        4.937069
H        13.505110        4.033240        4.241492
H        14.501340        5.245919        4.454268
O         5.988482        1.263186        1.006441
H         5.313434        1.788554        0.556924
H         6.782642        1.418280        0.526075
O        11.982808       12.764492        8.854444
H        11.512390       12.260545        8.120948
H        12.846222       12.292033        8.725953
O         4.159869        3.249335        0.220297
H         4.405497        3.688017       -0.580558
H         3.264796        2.833794        0.091469
O         4.676067       13.100131        0.856527
H         4.122831       13.221384        1.677694
H         5.333006       13.839314        0.756331
O        11.491491        3.723065        1.376105
H        10.557828        3.450249        1.466214
H        11.493600        4.632093        1.537301
O        11.484039        2.865250        8.962515
H        11.755664        2.119419        8.469184
H        10.579989        3.147382        8.789350
O         0.529287        0.627429        6.597828
H         0.619903        1.560894        6.508677
H         0.963996        0.360511        7.432921
O         6.458282       10.531924        7.930704
H         6.936771       11.369863        7.628025
H         6.893590        9.760670        7.501811
O         2.074074        4.312289       11.001350
H         1.372124        3.667570       11.083662
H         1.809214        5.046940       10.326491
289
iodide-(water)96 snapshot 18
I         7.150000        7.150000        7.150000
O         9.470531       11.657598       14.052908
H         9.246312       12.605451       14.019600
H         8.906742       11.132159       13.501745
O         3.400272        2.597642        4.088063
H         4.176079        1.979040        4.038176
H         3.506407        3.092051        3.262825
O        12.261610        2.310047       11.657426
H        11.946463        2.485171       10.730910
H        11.755446        2.946092       12.205426
O         2.342545        8.409137        9.721436
H         1.950111        7.496548        9.584661
H         2.240603        8.987846        8.946986
O        11.313917        4.161521       13.113334
H        12.083233        4.697880       12.808914
H        11.410309        3.976268       14.119119
O        11.136566       11.946857       11.488721
H        10.677981       11.079790       11.415898
H        11.486452       12.100656       10.612136
O         0.557658        9.839205       11.362878
H         0.273706       10.558082       10.779070
H         1.199587        9.212890       10.849511
O         3.549606        4.840708        2.497372
H         3.886649        5.729978        2.415687
H         3.747191        4.272392        1.705821
O         5.690030        1.211556        3.682446
H         5.986514        1.274009        2.770964
H         6.256657        1.815827        4.224672
O        13.134335        2.590252        3.082821
H        13.967023        2.155511        2.806414
H        12.587049        2.906814        2.324925
O         1.207088        6.236989        9.519050
H         1.549024        5.910470        8.692234
H         0.240346        6.061757        9.458345
O        12.532971        8.338597       11.485092
H        11.768335        8.810976       11.036274
H        13.312938        8.866496       11.326662
O         5.815256        6.488629       10.263799
H         6.479218        6.788905        9.636333
H         5.358378        7.257610       10.586914
O         2.799120        5.727389        7.273772
H         2.323660        5.103203        6.745324
H         3.587887        5.315341        7.713762
O         0.865336        8.393119        5.204986
H         1.344045        7.690822        4.718445
H        -0.094968        8.048893        5.275304
O         6.751857        2.444221        5.759462
H         7.576527        2.012689        5.956591
H         6.982196        3.338304        5.305618
O         0.558202       13.394799        4.299222
H         0.423151       13.918839        5.129703
H         0.077110       12.535848        4.312668
O        12.530993        5.431271        9.204009
H        12.230751        4.598693        8.841479
H        12.660518        5.302551       10.173451
O         5.833484       10.491355        0.807748
H         5.024793        9.940661        0.751837
H         5.625079       11.427823        0.739751
O         3.029098       13.104013       12.535058
H         3.500210       13.034595       13.368394
H         3.751032       12.948654       11.918715
O        12.083052       10.128603        3.074373
H        11.937531       10.330050        2.093088
H        11.903785       11.015936        3.545443
O        13.401274        5.620300       11.786429
H        14.090796        5.467736       12.454636
H        13.318838        6.568567       11.747794
O        10.051081        9.511086       10.766028
H         9.865874        9.335567        9.817909
H         9.660237        8.884003       11.340749
O        11.609112        0.863864        4.626524
H        11.977141        0.843028        5.540877
H        12.134417        1.450799        4.061841
O         3.793350       10.422278        4.658081
H         3.783872       10.916901        5.516525
H         3.538212        9.525065        4.944402
O         1.719097        3.430003        6.008321
H         0.938889        3.739754        5.537288
H         2.295357        3.123342        5.288233
O         4.195459        4.298144       12.301000
H         4.343177        5.262074       12.650884
H         3.393225        4.205838       11.753230
O         3.886507        8.826436        0.659759
H         4.102994        8.028820        0.078170
H         3.064588        9.198965        0.376676
O        10.170688        0.246751        0.128851
H         9.962652        0.200514        1.066233
H        11.079912        0.468649       -0.027467
O         8.064304        5.767482       11.680428
H         8.557410        5.358577       10.990654
H         7.163563        5.912289       11.332856
O        10.033660        9.178414        7.911692
H        10.879015        8.619492        8.082394
H         9.401031        8.573311        7.457098
O         7.722699       12.600095        7.124355
H         7.507917       13.271719        7.887592
H         7.454296       13.029737        6.312347
O         9.217278       14.193331        2.845228
H         9.888926       13.564796        3.203973
H         8.436888       13.798990        3.237579
O        11.704159        7.928348       -0.249089
H        12.179349        8.090656       -1.096979
H        11.845452        8.761412        0.256850
O         9.850073        4.137397        5.876902
H         9.912761        4.266054        6.828749
H         9.101448        4.632039        5.605042
O         8.119888        8.822368        3.956455
H         7.931447        8.511927        4.916371
H         7.336482        9.518033        3.856715
O         6.189344        2.191800       11.720453
H         5.624123        2.916576       11.991737
H         6.790459        2.029351       12.404587
O         9.516227       -0.055912       10.975616
H         9.951447       -0.912163       11.267020
H         9.034764        0.233016       11.766420
O         8.976336        4.742546        9.024704
H         8.481812        5.409484        8.535977
H         8.278630        4.145042        9.329682
O        11.770936       10.535007        0.515230
H        12.330654       11.333782        0.425687
H        10.890190       10.804222        0.159155
O         1.126504        1.189848        2.613784
H         0.768554        0.339595        2.978646
H         1.727497        1.499497        3.237950
O         6.402305       10.457781       10.458530
H         6.536817       10.394896        9.461205
H         7.207037       10.045161       10.774683
O         9.323264        7.740805       12.926420
H        10.185408        7.832118       13.323870
H         9.039953        6.979911       12.453373
O         0.025883        7.432929        1.532955
H        -0.731633        6.913199        1.498168
H         0.182099        7.909074        0.718410
O         1.622186       13.779298        8.912080
H         1.469616       14.032537        9.818813
H         2.595312       13.851972        8.774178
O         7.751089        4.235974        4.020196
H         8.284238        3.641616        3.481414
H         7.571781        5.048192        3.514901
O        12.573481       13.989412       12.948023
H        12.000338       13.342908       12.498925
H        12.362526       14.903666       12.608516
O         7.054244       13.121154        4.237826
H         6.332340       13.752252        4.070681
H         6.749022       12.181776        4.055986
O        13.315470       12.675731        0.968984
H        14.279125       12.390042        0.994368
H        13.071190       13.213683        0.230260
O         1.156989       11.115251        1.457384
H         1.985423       11.481232        1.773249
H         0.740677       10.870530        2.357993
O         7.628495        9.851686       12.988635
H         8.243161        9.139339       13.244362
H         7.161844       10.211685       13.804102
O        12.144278        0.794965        7.417747
H        12.137168       -0.006853        7.997205
H        13.163815        0.957302        7.417100
O         4.926198        1.853244        7.709356
H         5.520362        2.144608        6.931861
H         4.580963        2.683533        8.075171
O         4.774262        6.649164       13.341184
H         5.582877        6.517575       13.877542
H         4.970361        7.274237       12.649589
O         0.908267       14.132680       11.517701
H         0.109400       13.618751       11.809051
H         1.678285       13.653748       11.892347
O         7.028740        6.639524        2.837699
H         6.093311        6.877482        2.905712
H         7.501365        7.384245        3.235100
O        11.873281        6.436137        1.881745
H        11.543120        6.992967        1.111822
H        11.389204        6.895278        2.638412
O        11.317244       12.469143        4.037699
H        10.914859       12.346443        4.888359
H        11.725842       13.350510        4.117773
O         1.248480        9.220306       14.125684
H         1.030496        9.565531       13.275422
H         1.229091        9.975040       14.745934
O        10.761885        7.949029        3.745822
H         9.908863        8.386479        3.787256
H        11.335805        8.773285        3.554404
O        12.854178        6.863423        5.406907
H        12.995527        5.950008        5.201421
H        12.046348        7.108250        5.000145
O        14.883757        2.571967       12.070441
H        13.935094        2.471929       11.929904
H        15.283767        1.701191       12.008341
O         7.324842       14.101707        9.190495
H         7.170455       14.980399        8.820477
H         8.105721       14.118196        9.756934
O         7.255060        2.756582        9.522296
H         6.567953        2.634578        8.854733
H         6.940010        2.574175       10.406743
O         5.150507       12.695332       10.941392
H         5.688064       11.866352       10.788900
H         5.846868       13.367201       11.089226
O        10.386873       11.658810        6.804094
H         9.587040       12.212610        7.035101
H        10.334404       10.768424        7.147500
O         0.252330       10.518019        3.752178
H         0.515706        9.703119        4.250311
H        -0.671470       10.376795        3.440666
O         4.062267       11.421569        7.099591
H         4.861575       10.876944        7.271090
H         4.183457       12.336291        7.565839
O         7.965376        2.009393       13.585028
H         8.776806        1.474562       13.757709
H         8.274518        2.951714       13.736590
O        12.314594        7.876320        8.084260
H        12.662947        7.656520        7.170109
H        12.430622        7.104638        8.611713
O         4.434579        7.435872        3.044329
H         4.298816        7.703721        3.972336
H         4.282116        8.162351        2.468909
O         1.636543       10.059179        7.518641
H         1.613447        9.571760        6.663130
H         2.417851       10.607519        7.447789
O         3.970787        7.788863        5.704905
H         3.395911        7.145727        6.168249
H         4.799739        7.695446        6.179112
O         4.438901        4.371114        8.753920
H         5.142040        4.825863        9.260038
H         3.716797        4.273002        9.388923
O         8.810635        4.291404       14.146887
H         8.093254        4.940277       14.150951
H         9.486855        4.526447       13.528004
O         4.197696       13.787845        8.565491
H         4.635692       13.601495        9.409252
H         4.552896       14.594257        8.143289
O        -0.027284       11.668829        8.917914
H         0.520037       12.456722        8.977057
H         0.471562       11.041644        8.282227
O         1.136982        5.347064       -0.713301
H         2.019208        4.945182       -0.880154
H         0.863178        4.885618        0.025894
O         1.208029        2.826996        0.386139
H         1.340364        2.055263        1.002891
H         0.920909        2.510795       -0.486081
O         2.996068       12.562451        2.806706
H         3.075499       11.822959        3.449274
H         2.212217       13.018547        3.066410
O         1.282082        6.381725        3.607141
H         0.953820        6.808139        2.813143
H         2.104824        6.026897        3.291744
O         8.850153        0.928154        6.099151
H         9.669042        1.243349        6.522832
H         9.114967        0.696144        5.173882
O         9.800085        2.709392        3.062968
H         9.696910        1.822118        2.796787
H        10.162129        2.767123        4.003372
O         4.402934        8.759113       11.482058
H         3.733464        8.713239       10.808271
H         4.981790        9.437679       11.147873
O         6.199179       10.590847        3.664249
H         6.028710       10.733817        2.668295
H         5.317511       10.447287        4.094885
O         7.170643        6.255551        0.222820
H         7.205410        6.384852        1.217886
H         7.754741        6.963916       -0.147419
O        13.995116        4.606702        4.660777
H        13.520267        3.915131        4.219772
H        14.565134        5.065368        4.021945
O         5.795064        1.205294        0.733149
H         5.088946        1.701207        0.341960
H         6.703945        1.503818        0.265521
O        11.958208       12.773489        8.803699
H        11.338043       12.325522        8.255919
H        12.843801       12.304358        8.853080
O         3.898350        3.218645        0.375653
H         4.165531        3.541230       -0.534490
H         2.959826        2.890968        0.343473
O         4.730325       13.053411        0.534635
H         4.211696       13.134854        1.388084
H         5.349146       13.818874        0.547072
O        11.528622        3.920841        1.293585
H        10.848696        3.531660        1.916327
H        11.615187        4.902198        1.615662
O        11.420844        2.922678        8.988359
H        11.566297        2.074416        8.531710
H        10.553744        3.139493        9.277585
O         0.530407        0.533608        6.582016
H         1.078300        1.291657        6.426016
H         1.000216        0.081174        7.335524
O         6.438900       10.538494        7.652055
H         6.953322       11.329494        7.471012
H         6.859990        9.827158        7.113672
O         2.126512        4.060349       10.572502
H         1.404958        3.434740       10.922637
H         1.748916        4.976671       10.469875
289
iodide-(water)96 snapshot 19
I         7.150000        7.150000        7.150000
O         9.396664       11.607595       13.952805
H         9.325536       12.353386       13.399962
H         8.851199       10.919312       13.568769
O         3.206711        2.520861        3.914876
H         3.957355        1.905639        3.844876
H         3.360465        3.289795        3.332460
O        12.235787        2.241601       11.738475
H        11.894831        2.351436       10.819221
H        11.810930        2.904729       12.365531
O         2.465922        8.693184        9.769671
H         2.087254        7.859272        9.420612
H         2.511830        9.181218        8.884210
O        11.225452        4.297288       13.206794
H        11.973540        4.823973       12.799607
H        11.475260        4.146517       14.186107
O        10.906995       12.131666       11.178769
H        10.512116       11.265320       11.361306
H        11.122170       12.164326       10.187336
O         0.307433        9.874707       11.305755
H         0.090081       10.660289       10.798130
H         1.003236        9.481286       10.726930
O         3.621407        4.893881        2.552906
H         4.167274        5.644017        2.795835
H         3.964035        4.429667        1.777576
O         5.751959        1.160168        3.655737
H         6.207057        1.402729        2.852543
H         6.154478        1.702438        4.343339
O        13.110845        2.488552        3.153686
H        13.681083        1.847659        2.691714
H        12.616433        2.952855        2.402148
O         0.992532        6.085001        9.380967
H         1.524824        6.092375        8.569024
H         0.082372        5.813792        9.099635
O        12.409908        8.179393       11.369377
H        11.632506        8.690377       10.922739
H        13.131104        8.761268       11.126399
O         5.652051        6.466592       10.262831
H         6.184182        6.742333        9.495131
H         5.453170        7.200275       10.834532
O         2.749163        5.760285        7.195058
H         2.350701        4.987584        6.756683
H         3.432798        5.287030        7.733970
O         0.962820        8.365026        5.322242
H         1.395187        7.700873        4.794910
H         0.157916        7.784545        5.471522
O         6.728676        2.539838        5.894883
H         7.498092        1.985111        6.137674
H         7.107512        3.220099        5.232574
O         0.727808       13.409212        4.166636
H         0.550626       13.819762        5.060058
H         0.179291       12.583343        4.004767
O        12.662164        5.305616        9.390356
H        12.313100        4.350191        9.306217
H        13.038293        5.252402       10.324080
O         5.724416       10.455602        0.972662
H         4.987907        9.942880        0.587257
H         5.649024       11.347521        0.627850
O         2.953639       12.970721       12.644274
H         3.466366       13.016907       13.487487
H         3.697433       12.911479       11.984559
O        11.882741       10.172542        3.025385
H        11.780285       10.437261        2.107337
H        11.580503       10.859909        3.592423
O        13.270131        5.739018       11.973873
H        13.954863        5.633990       12.632945
H        13.089946        6.665161       11.764729
O        10.092066        9.503649       10.559993
H        10.054137        9.580081        9.603094
H         9.701788        8.747552       10.944754
O        11.582499        0.910486        4.754323
H        11.901628        0.791889        5.674010
H        12.289024        1.350566        4.226165
O         3.674725       10.578678        4.917363
H         3.821395       11.118655        5.740725
H         3.445639        9.668410        5.123332
O         1.544544        3.424543        6.072874
H         0.761547        3.826767        5.665794
H         2.066812        3.165256        5.291794
O         4.207399        4.160167       12.450987
H         4.330033        5.084804       12.722920
H         3.721273        4.317335       11.662641
O         3.637802        8.641389        0.638114
H         4.000672        7.795959        0.128782
H         2.782237        8.732479        0.111775
O         9.999606       14.229299        0.116074
H         9.750992       13.877981        0.950191
H        10.914863       14.345103       -0.102364
O         8.051849        5.953390       11.622980
H         8.485510        5.392413       11.003261
H         7.139262        6.121021       11.243612
O        10.152055        9.243059        7.974066
H        11.016424        8.619764        7.972419
H         9.414016        8.664010        7.652476
O         7.558382       12.741481        6.820475
H         7.372727       13.388252        7.509575
H         7.323751       12.961292        5.929170
O         9.357759       14.105527        3.041626
H        10.024215       13.487148        3.312351
H         8.490605       13.787005        3.261456
O        11.954621        8.055453       -0.178666
H        12.116092        8.149203       -1.127987
H        12.162470        8.903588        0.137963
O         9.803775        4.184259        5.851542
H         9.766332        4.970849        6.368459
H         9.126194        4.330439        5.210407
O         8.070260        8.784847        3.906138
H         7.904906        8.514565        4.883399
H         7.429560        9.412405        3.651980
O         6.113005        2.033920       11.712176
H         5.769261        2.820146       12.103990
H         6.906982        1.691281       12.261141
O         9.438935       -0.156337       11.153339
H         9.990050       -0.933123       11.359962
H         9.655606        0.615826       11.578966
O         9.081784        4.698442        9.019416
H         8.835520        5.513315        8.557961
H         8.327221        4.077172        9.133979
O        11.816992       10.685863        0.445956
H        12.477731       11.413450        0.412226
H        10.964766       11.032239        0.077252
O         1.142686        0.996475        2.356188
H         0.778947        0.238173        2.843527
H         1.713275        1.350729        2.978778
O         6.368329       10.425240       10.498838
H         6.788029       10.483788        9.609042
H         7.024243       10.355703       11.151025
O         9.341182        7.825000       12.829861
H        10.242541        7.794593       13.106083
H         9.063969        6.979289       12.290709
O         0.165435        7.456405        1.846709
H        -0.650408        7.016452        1.870953
H         0.205387        7.828318        0.962383
O         1.538346       13.672271        8.926833
H         1.233338       13.903510        9.806412
H         2.525391       13.798519        8.899817
O         7.793470        4.444463        4.035021
H         8.198793        3.955479        3.322822
H         7.295676        5.145202        3.565844
O        12.582787       14.118758       13.011420
H        12.215060       13.547905       12.302250
H        12.469500       15.020949       12.663597
O         7.111047       13.088039        4.144311
H         6.441931       13.742211        3.967941
H         6.735744       12.207434        3.926618
O        13.586680       12.645940        0.792112
H        14.484434       12.194114        0.783475
H        13.512276       13.281032        0.130656
O         1.380092       11.242872        1.347882
H         2.111487       11.735521        1.733227
H         0.984745       10.763223        2.071423
O         7.438200        9.906059       13.222618
H         8.043303        9.147971       13.238690
H         7.050248        9.875587       14.131744
O        12.254949        0.957873        7.469064
H        11.937797        0.231508        8.072663
H        13.260434        0.948416        7.457931
O         4.889552        1.920550        7.665117
H         5.449315        2.155196        6.899083
H         4.678020        2.740145        8.153672
O         4.636155        6.812615       13.241607
H         5.526791        6.764405       13.603580
H         4.564009        7.503559       12.594326
O         0.809997       13.999800       11.551567
H         0.032943       13.603647       12.010569
H         1.615145       13.694755       12.148500
O         6.866670        6.652504        2.804364
H         5.979424        7.023849        2.995757
H         7.454404        7.388425        3.006804
O        11.857859        6.385734        2.015980
H        11.731398        6.894353        1.198101
H        11.493466        6.874540        2.797187
O        11.107631       12.508663        4.246463
H        10.659783       12.316381        5.046258
H        11.426723       13.388707        4.393833
O         1.241511        8.948709       13.996763
H         0.855051        9.169837       13.143317
H         1.169639        9.772426       14.507841
O        10.836718        7.932309        3.816323
H         9.927213        8.128905        4.040970
H        11.233547        8.785257        3.568025
O        12.935840        6.899563        5.662137
H        13.071790        6.044217        5.185704
H        12.275367        7.344556        5.169809
O        15.060614        2.302743       12.115410
H        14.128681        2.306306       11.901000
H        15.367361        1.407688       11.851336
O         7.469424       14.314187        9.500711
H         7.537766       15.216119        9.163518
H         8.211146       14.273829       10.077878
O         7.439478        2.658236        9.361181
H         6.780265        2.505111        8.670529
H         6.850769        2.468962       10.175816
O         5.185140       12.911127       11.068069
H         5.707706       12.065715       10.879095
H         5.879515       13.577202       10.992595
O        10.070726       11.867299        6.746242
H         9.238534       12.435468        6.967127
H         9.866103       10.973558        7.041536
O         0.195274       10.796789        3.963679
H         0.608384        9.987811        4.303781
H        -0.627703       10.444534        3.648659
O         4.026299       11.716412        7.117318
H         4.874632       11.276672        7.467712
H         4.141550       12.564595        7.556706
O         8.092158        1.757996       13.644560
H         8.838823        1.139221       13.826216
H         8.394584        2.670918       13.769921
O        12.226252        7.723109        8.249295
H        12.560188        7.629907        7.301271
H        12.331834        6.856926        8.681764
O         4.291731        7.362142        3.047884
H         3.969567        7.431569        3.948444
H         3.847994        7.963792        2.452182
O         1.865443        9.816648        7.502409
H         1.768784        9.187219        6.758764
H         2.546172       10.469550        7.383097
O         3.916829        7.902566        5.863753
H         3.528486        7.135537        6.353626
H         4.828424        7.721206        6.055933
O         4.365154        4.366000        9.027420
H         4.922064        4.874642        9.653853
H         3.605699        3.980768        9.516777
O         8.807714        4.230275       14.111933
H         8.055175        4.727631       13.782866
H         9.591831        4.522130       13.667829
O         4.386936       13.749126        8.522334
H         4.730953       13.401880        9.345180
H         4.722471       14.627860        8.288107
O        -0.023662       11.502213        8.957321
H         0.568302       12.266653        8.773801
H         0.340098       10.718393        8.458301
O         1.193937        5.537851       13.776242
H         2.115206        5.677794       13.493420
H         1.246609        4.727107       14.219721
O         1.058943        2.844500        0.470939
H         0.859535        2.115409        1.109483
H         0.911037        2.580757       -0.477794
O         3.142722       12.505717        2.883138
H         3.285207       11.665169        3.374338
H         2.515975       12.988922        3.418667
O         1.631526        6.215300        3.421480
H         1.127283        6.672855        2.680001
H         2.342782        5.821685        2.955935
O         8.890284        0.915681        5.930137
H         9.537737        1.607810        5.803583
H         8.953210        0.530658        5.046047
O         9.868140        2.633614        3.141411
H         9.855151        1.728756        2.936058
H        10.575610        2.696147        3.856791
O         4.363622        8.742060       11.568155
H         3.597717        8.762800       10.868619
H         5.049826        9.330776       11.319789
O         6.106643       10.655374        3.574625
H         5.915690       10.608309        2.615021
H         5.269164       10.511480        4.024354
O         7.072073        6.501392        0.027702
H         7.112958        6.392550        0.990561
H         7.903147        7.007355       -0.187979
O        13.993813        4.703661        4.436822
H        13.553267        3.900152        4.110479
H        14.641657        4.927671        3.752690
O         5.651812        1.236398        0.729362
H         4.964417        1.836168        0.449669
H         6.454516        1.451113        0.190076
O        11.717744       12.668495        8.785664
H        11.175460       12.439314        7.993986
H        12.546242       12.213100        8.770468
O         3.700325        3.045982        0.619722
H         3.544344        3.402034       -0.293413
H         2.826505        2.768397        0.968155
O         4.680462       12.994887        0.388317
H         4.092813       12.912272        1.200024
H         5.038228       13.883688        0.522795
O        11.731153        3.911882        1.596846
H        10.866738        3.580332        1.903174
H        11.821880        4.890759        1.900589
O        11.342152        2.981441        9.086374
H        11.547323        2.335196        8.326487
H        10.531908        3.397161        8.825802
O         0.594129        0.686013        6.763930
H         0.971106        1.530230        6.606971
H         1.044036        0.310782        7.515392
O         6.413282       10.319175        7.690572
H         7.096614       10.723551        7.108926
H         6.465071        9.389068        7.327735
O         2.402407        3.668031       10.282838
H         1.847408        3.171281       10.882462
H         1.864203        4.490094       10.151977
289
iodide-(water)96 snapshot 20
I         7.150000        7.150000        7.150000
O         9.450426       11.478072       13.845255
H         9.298751       12.386456       14.018906
H         8.615721       11.018337       13.722709
O         2.915140        2.308722        3.721396
H         3.692038        1.729882        3.856312
H         3.217735        3.229093        3.554559
O        12.207199        2.227569       11.726858
H        11.697343        2.456095       10.914400
H        11.901040        2.912121       12.342148
O         2.208901        8.750964        9.957561
H         2.010274        7.801044        9.820277
H         2.208861        9.153450        9.076086
O        11.393614        4.300394       13.213861
H        12.015054        5.017084       12.975004
H        11.607306        4.131449       14.167583
O        11.056624       12.237322       11.086421
H        10.801718       11.295883       11.131106
H        11.159874       12.400346       10.119339
O        14.498448        9.752989       11.145854
H        14.282861       10.543118       10.631781
H        15.208200        9.362437       10.636627
O         3.939905        4.625314        2.646930
H         4.373966        5.470659        2.544021
H         4.009927        4.096063        1.865748
O         5.625154        1.069253        3.614360
H         5.838386        1.153876        2.684457
H         6.089013        1.767543        4.104963
O        13.336937        2.208522        3.311341
H        14.031153        1.644666        2.872491
H        12.916943        2.630273        2.574791
O         1.108504        5.853613        9.145598
H         1.400886        6.120811        8.274207
H         0.153484        5.679142        9.178194
O        12.489711        8.176494       11.398233
H        11.622388        8.529902       11.084527
H        13.275996        8.806300       11.169068
O         5.584297        6.603987       10.191790
H         5.987064        7.085520        9.450153
H         5.225832        7.310863       10.703028
O         2.650968        5.710294        7.030049
H         2.345643        4.820634        6.706998
H         3.302955        5.452218        7.727540
O         1.077822        8.350781        5.373013
H         1.546919        7.737298        4.833553
H         0.281284        7.911982        5.708006
O         6.803194        2.637745        5.689809
H         7.668153        2.115781        5.655589
H         7.044188        3.400658        5.058753
O         1.026592       13.439636        4.233940
H         0.968767       13.617486        5.199986
H         0.466245       12.602269        4.173878
O        12.877028        5.177147        9.652915
H        12.254279        4.441903        9.469161
H        13.285506        5.114746       10.565773
O         5.389905       10.416433        0.888495
H         4.736067        9.798362        0.598731
H         5.152204       11.333776        0.627274
O         2.917210       12.799623       12.677727
H         3.226520       12.798157       13.612760
H         3.675843       13.011596       12.077477
O        11.847114       10.460338        3.122760
H        11.714705       10.720872        2.177842
H        11.380115       11.170641        3.593842
O        13.210973        5.870017       12.337744
H        13.985911        6.012039       12.898794
H        12.973183        6.746384       11.995786
O        10.212733        9.487532       10.653155
H         9.917022        9.227718        9.769294
H         9.614460        9.121093       11.320607
O        11.681973        0.898356        4.956532
H        12.088715        0.791312        5.861072
H        12.332502        1.378065        4.377270
O         3.716629       10.586684        4.795116
H         3.990719       10.962497        5.642477
H         3.569412        9.654956        5.062106
O         1.460915        3.377917        6.070171
H         0.789305        3.977033        5.573789
H         1.956221        2.984140        5.327751
O         4.218850        4.016703       12.561261
H         4.350517        4.956234       12.841235
H         3.586559        4.041634       11.869619
O         3.596220        8.350761        0.867032
H         4.053153        7.721447        0.326954
H         2.739469        8.649483        0.424089
O         9.872681       14.048820        0.305042
H         9.821145       14.110889        1.266117
H        10.767388       14.069038       -0.051554
O         8.223665        5.897038       11.286534
H         8.597599        5.623598       10.435031
H         7.327446        6.215933       11.005184
O        10.084996        9.270140        7.871685
H        10.893745        8.769792        8.122081
H         9.467257        8.561825        7.530525
O         7.384194       12.703426        6.786191
H         7.430394       13.524867        7.308799
H         7.262060       12.829305        5.820057
O         9.358074       14.093600        2.965681
H        10.094215       13.583593        3.418245
H         8.452382       13.701931        3.278451
O        11.995310        8.209196       14.047274
H        12.232278        7.991971       13.138345
H        12.265153        9.151390       14.121634
O         9.825754        4.075490        5.774408
H        10.373623        4.626552        6.337405
H         9.088921        4.575195        5.487936
O         8.012726        8.642147        4.129398
H         7.937331        8.229574        5.071930
H         7.337194        9.327871        4.038264
O         6.183619        2.034678       11.502286
H         5.617344        2.708343       11.833824
H         6.886888        1.848862       12.231303
O         9.263005       -0.028218       11.540866
H         9.854735       -0.808399       11.540966
H         9.773111        0.800086       11.681789
O         9.126578        4.654488        9.219663
H         8.935121        5.113099        8.380745
H         8.454612        3.906802        9.252287
O        11.771255       10.738280        0.406985
H        12.349107       11.534939        0.256030
H        10.882064       10.897770       -0.008724
O         1.190065        1.003244        2.239095
H         1.095857        0.256715        2.824572
H         1.866865        1.552631        2.676837
O         6.212586       10.492330       10.724002
H         6.623721       10.362916        9.851950
H         6.788973       10.406385       11.458995
O         9.088327        7.979177       12.850894
H         9.931087        7.907507       13.245328
H         8.912971        7.192415       12.338622
O         0.218853        7.745512        2.013600
H        -0.669005        7.547781        2.200711
H         0.213129        8.017677        1.094464
O         1.631681       13.696124        8.946371
H         1.310715       13.797154        9.844638
H         2.615932       13.858798        8.917907
O         7.801476        4.514310        4.022596
H         8.464252        3.966902        3.585223
H         7.402758        5.130172        3.375632
O        12.434611       14.096970       12.773574
H        12.283611       13.308245       12.211318
H        12.282810       14.823290       12.178604
O         7.064025       13.275750        4.136351
H         6.449090       14.054041        4.102696
H         6.539215       12.471835        3.904252
O        13.649989       12.756948        0.578199
H        14.533202       12.373020        0.770041
H        13.819656       13.585976        0.199604
O         1.462095       11.020024        1.344900
H         2.289975       11.481043        1.497661
H         1.129506       10.700979        2.190911
O         7.341048        9.917131       13.142733
H         7.891391        9.126217       13.129888
H         6.691414        9.803807       13.851810
O        12.351229        1.037545        7.555269
H        12.044383        0.209805        7.996048
H        13.326695        0.990779        7.401169
O         4.936284        2.091200        7.743971
H         5.509092        2.056662        6.999738
H         4.718513        3.024722        7.834325
O         4.554503        6.755520       13.271297
H         5.484505        6.798300       13.581695
H         4.532641        7.453061       12.560277
O        15.102106       13.874277       11.635880
H        14.295017       13.661826       12.127421
H        15.866259       13.463292       12.159683
O         6.781701        6.696705        2.555275
H         5.856949        6.973463        2.814475
H         7.392187        7.319598        3.074242
O        11.932674        6.520946        1.907392
H        11.787573        7.002577        1.097513
H        11.543751        7.005874        2.618044
O        10.989942       12.603348        4.577952
H        10.470732       12.294973        5.454990
H        11.550812       13.322843        4.837867
O         0.999958        9.023067       13.796540
H         0.682688        9.308162       12.915064
H         0.882418        9.792474       14.423193
O        10.862793        8.009952        4.126387
H         9.913464        7.942945        4.085497
H        11.163068        8.971035        3.942737
O        12.882220        7.017816        5.760987
H        13.148381        6.238091        5.214344
H        12.077709        7.338846        5.397037
O        15.072323        2.077910       12.068189
H        14.129423        2.141981       11.880321
H        15.208081        1.081360       11.849689
O         7.415417       14.032777        9.426135
H         7.133141       14.944827        9.255969
H         8.164997       14.240498       10.031449
O         7.249843        2.726171        9.237454
H         6.446369        2.813440        8.736113
H         6.905694        2.556025       10.117992
O         5.422328       13.213092       10.942939
H         5.755484       12.295373       10.912730
H         6.138847       13.849148       10.851192
O         9.849098       11.887313        6.783435
H         8.916284       12.185905        6.701680
H         9.748368       10.930877        6.918548
O         0.104963       10.865004        3.930995
H         0.491251       10.022527        4.166974
H        -0.840194       10.719926        3.711840
O         3.970912       11.584047        7.251964
H         4.817100       11.145240        7.596185
H         4.015625       12.528524        7.590904
O         7.877662        1.459289       13.727292
H         8.566079        0.773395       13.845851
H         8.250036        2.306637       13.822265
O        12.100772        7.589190        8.210091
H        12.486067        7.134118        7.383353
H        12.349644        6.966703        8.898332
O         4.368792        7.463831        3.080416
H         3.984294        7.291824        3.931454
H         3.915127        8.066146        2.512058
O         1.977625        9.780651        7.496417
H         1.807101        9.230825        6.708483
H         2.657001       10.450811        7.399682
O         3.832877        7.955148        5.761360
H         3.236080        7.304647        6.198880
H         4.743237        7.749272        6.001527
O         4.574037        4.330554        8.987068
H         5.060132        4.953082        9.580568
H         3.808964        4.021933        9.517625
O         8.675611        4.157938       14.211432
H         8.031284        4.863392       14.236307
H         9.412188        4.592512       13.831990
O         4.202902       13.958820        8.656873
H         4.651514       13.691754        9.444098
H         4.523025       14.874475        8.484892
O        -0.098534       11.261748        8.947928
H         0.490775       12.037912        8.838225
H         0.521772       10.631007        8.466702
O         1.171235        5.701531       -0.503170
H         1.949213        6.062000       -0.200865
H         1.072687        4.919742        0.016258
O         0.841390        2.911277        0.340431
H         0.560469        2.246428        0.962464
H         0.773051        2.596074       -0.578679
O         3.438381       12.508844        3.012366
H         3.513623       11.642236        3.436047
H         2.679229       12.860437        3.496399
O         1.668245        6.123398        3.574765
H         1.311176        6.625120        2.798647
H         2.385292        5.584363        3.253723
O         8.973864        1.068256        5.667437
H         9.571941        1.409427        6.306590
H         9.559684        0.657971        5.026208
O         9.775656        2.539754        3.211729
H         9.608932        1.635587        3.059252
H        10.286141        2.446124        4.058381
O         4.517889        8.689537       11.368458
H         3.667425        8.978960       10.955273
H         5.171259        9.398451       11.158202
O         6.128973       10.675275        3.532127
H         6.012901       10.455239        2.589568
H         5.216572       10.601748        3.942383
O         7.005119        6.850657       -0.025632
H         7.028594        6.796759        0.942948
H         7.794234        7.321980       -0.388652
O        14.069216        4.786801        4.553747
H        13.471813        4.306027        3.958465
H        14.720153        5.108907        3.882602
O         5.754188        1.076844        0.958240
H         5.096501        1.703925        0.593111
H         6.523783        1.232115        0.405669
O        11.741693       12.672506        8.474553
H        11.063750       12.453897        7.806729
H        12.420523       12.107560        8.201156
O         3.677930        2.992024        0.562319
H         3.681985        3.682451       -0.162833
H         2.737594        2.815388        0.630368
O         4.543931       12.978777        0.696416
H         4.092284       12.822621        1.599046
H         4.995234       13.925120        0.742894
O        11.683802        3.736025        1.685186
H        10.829709        3.462929        2.011138
H        11.754833        4.668634        1.797038
O        11.358336        3.027912        9.250053
H        11.733215        2.513704        8.491132
H        10.562291        3.422613        8.932131
O         0.586079        0.944316        6.847454
H         0.648137        1.881683        6.819831
H         1.082938        0.537017        7.573119
O         6.318255       10.461793        7.963739
H         6.856549       11.239423        7.656914
H         6.893070        9.699323        7.654328
O         2.160439        3.487684       10.430916
H         1.576195        3.014139       11.053251
H         1.661177        4.238179       10.061028
289
iodide-(water)96 snapshot 21
I         7.150000        7.150000        7.150000
O         9.484230       11.432753       13.674434
H         9.463040       12.264400       14.128919
H         8.630941       10.989252       13.659453
O         2.947881        2.208389        3.799829
H         3.798923        1.729183        3.951131
H         3.376702        3.036140        3.425979
O        12.177994        2.291977       11.718021
H        11.739876        2.620079       10.870641
H        11.850116        2.912915       12.412736
O         1.972673        8.256645        9.878849
H         1.910342        7.326503        9.709344
H         1.948847        8.816057        9.036307
O        11.278049        4.010880       -0.805768
H        11.805734        4.800330       -1.132379
H        11.580556        3.736178        0.087344
O        11.155633       12.273218       10.999850
H        10.911959       11.330218       11.040284
H        11.413299       12.394510       10.057981
O         0.174232        9.832768       11.175104
H         0.010250       10.534637       10.559119
H         0.881359        9.250771       10.804552
O         4.037211        4.401521        2.772536
H         4.836857        4.736605        3.058233
H         4.191960        3.872085        1.966853
O         5.235354        1.131814        3.753255
H         5.362093        1.021774        2.765557
H         5.803855        1.781772        4.143775
O        13.482699        2.242770        3.442043
H        14.258331        1.780100        3.085913
H        12.897983        2.424542        2.706888
O         1.335296        5.828786        9.293357
H         1.510097        5.929056        8.342929
H         0.389037        5.828531        9.398417
O        12.479896        8.156959       11.413771
H        11.649172        8.657153       11.283256
H        13.150261        8.824421       11.288294
O         5.796199        6.553118       10.039432
H         6.163864        6.946841        9.224174
H         5.076982        7.132435       10.389715
O         2.899214        5.557502        6.775377
H         2.365908        4.863682        6.381921
H         3.404406        5.232719        7.565816
O         0.971703        8.403632        5.336474
H         1.460274        7.850284        4.735033
H         0.147550        7.971921        5.556741
O         6.642598        2.601465        5.297931
H         7.307983        1.913703        5.418295
H         6.999028        3.369150        4.856305
O         1.346032       13.453751        4.376894
H         1.069973       13.980458        5.134324
H         0.800147       12.644150        4.336729
O        13.074191        5.230871        9.898448
H        12.536804        4.464899        9.764077
H        13.207419        5.377700       10.853369
O         5.213540       10.327366        0.648893
H         4.578039        9.634552        0.468238
H         4.827488       11.203475        0.654306
O         3.255297       12.598248       12.730734
H         3.549154       12.655581       13.651923
H         3.948050       13.183480       12.325438
O        11.840643       10.655888        3.281656
H        11.814098       10.809092        2.320199
H        11.426389       11.423838        3.673006
O        13.294806        5.904726       12.452429
H        14.146864        5.980086       13.025020
H        13.082882        6.767564       12.095078
O        10.297473        9.613115       10.790696
H         9.908690        9.331690        9.947554
H         9.564711        9.419683       11.410127
O        11.779357        0.855569        5.084724
H        12.098792        0.957831        6.011183
H        12.350411        1.395934        4.520260
O         3.899718       10.423510        4.836979
H         4.092360       10.788878        5.656209
H         3.676835        9.507668        5.071971
O         1.633338        3.344655        5.918865
H         0.795887        3.772152        5.631813
H         1.983124        2.783890        5.223491
O         4.213118        3.974764       12.306320
H         4.268855        4.890983       12.636640
H         3.456997        3.873891       11.724376
O         3.240221        8.250780        0.781296
H         3.642931        7.611482        0.151111
H         2.474124        8.689638        0.279857
O         9.820526       13.971195        0.375753
H         9.875512       14.144230        1.324572
H        10.742856       14.014635        0.075312
O         8.371360        6.139571       11.211460
H         8.671992        5.513439       10.498110
H         7.454986        6.481956       10.985410
O         9.878477        9.180451        7.832032
H        10.608111        8.499748        7.958747
H         9.044654        8.618114        7.913828
O         7.166216       12.646153        6.845316
H         7.490879       13.311464        7.523180
H         7.137860       13.103501        5.945439
O         9.346342       14.082416        3.030654
H         9.930402       13.599422        3.654576
H         8.555126       13.567603        3.318456
O        11.575237        8.258314       14.024478
H        11.991584        8.042472       13.187165
H        11.888823        9.226097       14.263072
O         9.983441        3.930255        5.803596
H        10.832026        4.353476        5.697960
H         9.372208        4.382253        5.231705
O         7.968041        8.490362        4.292603
H         7.448985        8.165272        5.066173
H         7.517082        9.340398        4.084523
O         6.237618        2.106589       11.489995
H         5.536656        2.684041       11.750417
H         6.785444        1.994389       12.335935
O         9.050436        0.034037       11.652755
H         9.760392       -0.643379       11.727455
H         9.579453        0.888528       11.578641
O         9.123368        4.360091        9.136261
H         8.998363        4.920672        8.370876
H         8.371559        3.733915        9.005234
O        11.818038       10.855099        0.592660
H        12.387081       11.603440        0.251524
H        10.992641       10.869526        0.117217
O         1.152936        0.869083        2.162256
H         1.122762        0.023494        2.548746
H         1.869260        1.399364        2.652930
O         6.020488       10.855433       10.944796
H         6.293504       10.868444        9.997268
H         6.727479       10.637838       11.600229
O         9.048781        7.869548       12.822592
H         9.873857        7.878203       13.260725
H         9.038004        7.200541       12.148555
O         0.253716        7.982530        2.049312
H        -0.657803        7.704357        2.071129
H         0.465249        8.454894        1.253350
O         1.328779       13.684863        8.965411
H         1.114494       13.671446        9.928579
H         2.281220       13.845866        8.915011
O         7.870012        4.577913        3.866299
H         8.255297        4.018373        3.199338
H         7.622178        5.436207        3.563008
O        12.284211       13.956450       12.589842
H        11.944216       13.181691       12.071239
H        12.217917       14.775063       12.091722
O         6.953935       13.272742        4.174788
H         6.250028       13.950406        4.122598
H         6.635191       12.414387        3.902995
O        13.750177       12.748072        0.420854
H        14.652890       12.521361        0.648428
H        13.747810       13.755713        0.391023
O         1.500808       10.910797        1.525359
H         2.242312       11.353225        1.989127
H         0.933785       10.728692        2.331702
O         7.131391       10.138354       13.078940
H         7.541888        9.275588       13.187694
H         6.411991       10.304199       13.728358
O        12.313955        1.110833        7.738611
H        12.215414        0.248355        8.159190
H        13.273952        1.023870        7.616500
O         5.151616        2.161836        7.540751
H         5.634968        2.342351        6.792281
H         4.804154        2.995119        7.810411
O         4.534110        6.614066       13.360725
H         5.452440        6.594131       13.676010
H         4.583799        7.150419       12.521332
O        15.012575       13.599221       11.659226
H        14.135290       13.421795       12.054144
H        15.842807       13.205797       12.055131
O         6.995750        6.779634        2.583435
H         6.044249        7.028303        2.634108
H         7.508500        7.406641        3.140915
O        12.052796        6.725185        1.876218
H        11.848503        7.231963        1.050386
H        11.639802        7.290721        2.513307
O        10.950025       12.770525        4.623579
H        10.618204       12.358164        5.389625
H        11.490199       13.585129        4.826179
O         0.896662        9.213781       13.839133
H         0.537274        9.476822       12.945287
H         0.923864       10.070529       14.360532
O        10.926166        8.246401        4.196120
H         9.971864        8.205185        4.336728
H        11.058808        9.208074        3.965084
O        12.896621        7.076187        5.631774
H        13.212265        6.183928        5.374207
H        12.054759        7.319336        5.338472
O        14.688989        2.053456       12.085809
H        13.744585        2.278145       11.801381
H        14.753556        1.092188       12.075902
O         7.612015       14.086545        9.250541
H         7.663444       15.057917        9.282187
H         8.189504       13.669827        9.937847
O         7.259700        2.691765        9.146907
H         6.505249        2.503296        8.600375
H         7.055632        2.690347       10.107922
O         5.314068       13.338717       10.932459
H         5.492426       12.376038       11.054708
H         6.126206       13.778027       10.650994
O         9.773961       11.600646        6.981291
H         8.861316       11.879973        6.800560
H         9.840339       10.657551        7.104313
O         0.170791       10.793853        3.773432
H         0.449065        9.940338        4.097422
H        -0.816193       10.718513        3.796477
O         3.940894       11.474508        7.449323
H         4.746103       11.191254        7.819496
H         3.818532       12.435424        7.690943
O         7.613979        1.591611       13.804062
H         8.319422        0.921925       13.846044
H         8.093991        2.478769       13.950739
O        11.940658        7.498862        8.288787
H        12.262788        7.194027        7.392115
H        12.318999        6.862088        8.888149
O         4.523466        7.336123        3.160878
H         4.204829        7.519463        4.054587
H         4.020106        7.941485        2.587440
O         1.822959        9.839509        7.736854
H         1.710166        9.343757        6.891535
H         2.638877       10.355986        7.605518
O         3.888559        7.860743        5.682259
H         3.265117        7.161824        5.911956
H         4.638628        7.750022        6.298039
O         4.275806        4.505837        8.970306
H         4.880804        5.017545        9.535522
H         3.590801        4.162457        9.552359
O         8.523561        3.976448       14.260681
H         8.076494        4.745155       13.915017
H         9.450156        4.114228       14.136654
O         3.999746       14.049231        8.675020
H         4.434546       13.834832        9.560637
H         4.522407       14.811707        8.366557
O        -0.082171       11.371593        8.724771
H         0.381759       12.200897        8.912069
H         0.575363       10.757785        8.298179
O         1.186836        5.674020       -0.382179
H         1.709318        6.309457        0.102753
H         1.099436        4.820200       -0.011333
O         0.875413        3.142840        0.073146
H         0.632826        2.619326        0.841588
H         0.691703        2.534395       -0.709320
O         3.377593       12.503940        3.223936
H         3.451392       11.670431        3.689075
H         2.746715       13.018552        3.734033
O         1.683870        6.269370        3.621489
H         1.363567        6.793148        2.818131
H         2.532221        5.884576        3.438987
O         9.024038        1.169837        5.813916
H         9.340497        1.970610        6.205073
H         9.736246        0.704769        5.458757
O         9.591162        2.625961        3.162944
H         9.383150        1.719196        2.968056
H         9.959733        2.613549        4.081025
O         4.401054        8.534233       11.177373
H         3.544307        8.576201       10.766022
H         4.826635        9.464206       11.269351
O         6.427532       10.658698        3.522323
H         6.310198       10.609773        2.551750
H         5.508780       10.390986        3.867764
O         6.959186        6.933416       -0.130021
H         7.096626        6.984964        0.828909
H         7.785601        7.321574       -0.564431
O        13.871183        4.706999        4.794576
H        13.481382        4.103097        4.133792
H        14.560443        5.244956        4.402249
O         5.728874        0.987173        1.201701
H         4.995548        1.514873        0.862652
H         6.529584        1.219790        0.618460
O        12.004006       12.794410        8.152922
H        11.167364       12.322402        7.833256
H        12.703549       12.257526        7.894460
O         3.684456        2.883475        0.501777
H         4.157075        3.439709       -0.101510
H         2.750000        3.014874        0.443784
O         4.365280       12.931111        0.818462
H         4.016729       12.823297        1.691868
H         4.927134       13.733172        0.834043
O        11.658284        3.606288        1.730822
H        10.861469        3.420142        2.278452
H        11.771074        4.530662        1.744514
O        11.453815        3.005494        9.319529
H        11.771019        2.381511        8.656032
H        10.607853        3.419492        9.115153
O         0.601626        0.973444        6.971507
H         0.928412        1.859346        7.075655
H         0.859126        0.442588        7.800008
O         6.361477       10.683398        8.307487
H         6.587036       11.386816        7.699636
H         6.856888        9.845597        8.167388
O         2.332173        3.742843       10.552221
H         1.663356        3.109662       10.892162
H         1.881809        4.526812       10.201751
289
iodide-(water)96 snapshot 22
I         7.150000        7.150000        7.150000
O         9.620787       11.521588       13.525084
H         9.501828       12.468123       13.791522
H         8.699604       11.158055       13.572258
O         2.722706        2.127739        3.821265
H         3.445956        1.498256        4.132459
H         3.232270        2.929360        3.577932
O        11.871881        2.127913       11.734215
H        11.733830        2.579946       10.864972
H        11.696115        2.727793       12.468995
O         1.930549        8.175344        9.948617
H         1.760447        7.234113        9.615796
H         1.838852        8.670512        9.098898
O        11.184117        4.006974       -0.706213
H        11.921798        4.637801       -0.913316
H        11.366815        3.675339        0.173724
O        11.051399       12.353586       10.642135
H        10.756312       11.457785       10.864944
H        11.377232       12.358128        9.721004
O         0.331433        9.964426       11.146420
H         0.101922       10.501846       10.408895
H         0.966629        9.314112       10.769990
O         3.973159        4.257121        2.765945
H         4.281961        5.140625        3.022881
H         4.027959        4.185817        1.780985
O         5.026650        0.756093        3.929820
H         5.075636        0.708266        2.958169
H         5.649294        1.488996        4.229278
O        13.470730        2.445568        3.484762
H        14.072547        1.910450        2.997627
H        12.774916        2.796883        2.847927
O         1.321948        5.593831        9.217973
H         1.562034        5.561337        8.284991
H         0.317695        5.563719        9.325533
O        12.397537        8.219079       11.582940
H        11.730248        8.710284       11.080432
H        13.270172        8.687901       11.418029
O         5.923412        6.296765       10.164579
H         6.446674        6.723357        9.453599
H         5.327303        7.026474       10.463513
O         3.059593        5.496270        6.678666
H         2.636770        4.848251        6.110527
H         3.424454        5.040078        7.457901
O         0.834443        8.647673        5.390873
H         1.378311        8.023699        4.904938
H         0.013356        8.119871        5.413611
O         6.750149        2.576875        5.015702
H         7.540393        2.143200        5.429883
H         7.008144        3.453144        4.617247
O         1.147627       13.441100        4.748996
H         0.746313       14.055151        5.331437
H         0.689778       12.591563        4.664824
O        13.255932        5.367702        9.856627
H        12.701395        4.569957        9.802425
H        13.274883        5.489020       10.796618
O         5.152555       10.223821        0.706782
H         4.407904        9.715759        0.383107
H         4.825063       11.178789        0.574838
O         3.145043       12.579134       12.592505
H         3.642741       12.642307       13.399742
H         3.780902       12.853024       11.883685
O        11.894607       10.731451        3.378793
H        11.889597       10.847932        2.386786
H        11.534075       11.511929        3.860979
O        13.096254        5.586349       12.625834
H        13.867545        5.687285       13.208687
H        12.719357        6.431338       12.406842
O        10.185918        9.702689       10.758738
H         9.894263        9.396012        9.877127
H         9.571254        9.372023       11.469321
O        11.834577        0.899382        5.255102
H        12.164529        1.081128        6.127592
H        12.505541        1.229201        4.657470
O         4.331430       10.334865        5.081960
H         4.147635       10.850978        5.904794
H         4.048224        9.419662        5.220656
O         1.874127        3.171096        5.980157
H         0.962684        3.546031        5.849275
H         2.081912        2.792349        5.081483
O         4.471391        4.023499       12.342631
H         4.448077        4.999518       12.525367
H         3.576131        3.800897       11.901497
O         3.032274        8.111640        0.646237
H         3.270640        7.549694       -0.119174
H         2.345865        8.697349        0.264633
O         9.742755       14.012950        0.144565
H         9.585927       14.134417        1.102625
H        10.718367       13.965968        0.204143
O         8.463903        6.115415       10.971508
H         8.761971        5.513202       10.251807
H         7.481266        6.122257       10.951130
O         9.756371        8.921484        8.221137
H        10.460623        8.286823        8.217921
H         8.866665        8.427507        8.108577
O         7.250021       12.699350        6.957754
H         7.404048       13.326780        7.709198
H         7.118124       13.301338        6.234582
O         9.160694       14.243358        3.090745
H         9.781860       13.736879        3.697469
H         8.243768       14.013650        3.364688
O        11.206750        8.404805       -0.279213
H        11.823334        8.482207       -1.026609
H        11.438982        9.196347        0.227847
O        10.050341        3.824662        5.661138
H        10.755580        4.413103        5.868085
H         9.357845        4.367003        5.264376
O         8.273787        8.650694        4.265002
H         7.673879        8.410870        4.928901
H         7.770708        9.401524        3.817451
O         6.179618        2.242349       11.523200
H         5.602367        2.948660       11.790380
H         6.764381        2.051017       12.245805
O         9.013729       -0.047034       11.581717
H         9.517699       -0.716471       11.023795
H         9.748446        0.567486       11.626312
O         9.263427        4.258957        8.956677
H         9.161654        4.795564        8.196757
H         8.562720        3.554419        8.989459
O        11.710891       10.859038        0.763780
H        12.488532       11.314754        0.397703
H        10.908107       11.090681        0.217471
O         1.069168        0.922619        2.188596
H         0.713823        0.185361        2.675340
H         1.672638        1.245982        2.841970
O         5.602177       11.043693       11.002505
H         6.058461       10.818243       10.184756
H         6.137372       10.855512       11.805900
O         8.975084        8.155275       12.779855
H         9.880804        8.117079       13.258881
H         8.931403        7.382631       12.136092
O         0.261650        7.971694        2.021520
H        -0.701354        7.779068        2.067688
H         0.386282        8.676890        1.414558
O         1.132005       13.781843        9.177224
H         1.059160       13.751623       10.167464
H         2.065360       13.976443        9.048322
O         7.964188        4.601219        3.851591
H         8.199165        4.034402        3.099804
H         7.488972        5.424057        3.495919
O        12.278144       13.950576       12.708881
H        11.879485       13.370687       12.052306
H        12.245853       14.842345       12.305053
O         6.819117       13.258220        4.267607
H         5.987010       13.652408        4.044734
H         6.770351       12.390075        3.953630
O        13.949129       12.555477        0.442773
H        14.849503       12.200439        0.564856
H        13.970037       13.270220       -0.232265
O         1.570063       11.177347        1.599947
H         2.348213       11.648586        1.980217
H         1.010133       11.175282        2.384308
O         7.172875       10.174064       13.267465
H         7.794865        9.420258       13.216475
H         6.591950       10.209557       14.036849
O        12.353177        1.164805        7.772949
H        12.216943        0.214684        8.079143
H        13.314528        1.268671        7.495249
O         5.254391        2.362565        7.396909
H         5.660324        2.639998        6.559805
H         4.907855        3.118178        7.870416
O         4.477663        6.571452       13.189298
H         5.376034        6.555797       13.532312
H         4.451371        7.118265       12.335668
O        15.125020       13.391656       11.776262
H        14.282372       12.979134       11.827157
H        15.907957       12.950494       12.144402
O         7.223981        6.797255        2.575285
H         6.304500        6.927783        2.909430
H         7.683938        7.512989        3.086956
O        12.067538        6.752225        2.062058
H        11.893142        6.958994        1.128565
H        11.598701        7.329700        2.656226
O        10.856191       12.714695        4.829640
H        10.473587       12.293921        5.605119
H        11.276254       13.612146        4.988853
O         0.885982        9.498172       14.016005
H         0.665702        9.697572       13.097300
H         1.191998       10.324495       14.459208
O        10.938334        8.424996        4.003575
H        10.008936        8.585443        4.164104
H        11.230024        9.356082        3.807510
O        12.799615        7.204744        5.669615
H        13.003163        6.241483        5.507704
H        11.916809        7.346690        5.314117
O        14.686562        2.110348       11.908591
H        13.768594        2.289854       11.710082
H        14.721935        1.165316       12.068624
O         7.891202       14.208658        8.989249
H         7.839568       15.213445        8.984064
H         7.881192       13.991939        9.950626
O         7.320346        2.364258        9.156553
H         6.429932        2.314083        8.641139
H         7.025252        2.434826       10.095074
O         4.994245       -0.616906       10.849761
H         5.571095       -1.383909       10.762682
H         5.518387        0.040306       11.291637
O         9.929609       11.549394        6.935251
H         9.092412       12.009791        7.040389
H         9.797832       10.657882        7.286912
O         0.298667       10.807925        3.981703
H         0.424717        9.998740        4.494140
H        -0.649739       10.826376        3.771360
O         3.879787       11.437048        7.562189
H         4.631131       11.203972        8.128548
H         3.614305       12.351226        7.751510
O         7.500053        1.584498       13.873021
H         8.221148        0.952138       13.965684
H         7.861266        2.425944       14.150429
O        11.829996        7.342416        8.297591
H        12.148370        7.337102        7.361431
H        12.368099        6.762847        8.814960
O         4.588300        7.230663        3.015662
H         4.025150        7.497884        3.777084
H         4.036674        7.611606        2.313765
O         1.669457        9.695276        7.702860
H         1.495820        9.172374        6.879491
H         2.506770       10.147263        7.648587
O         4.043766        7.669364        5.772818
H         3.637262        6.868151        6.210081
H         4.908710        7.657212        6.218475
O         4.144731        4.543322        8.786029
H         4.751225        5.082373        9.317778
H         3.462957        4.253913        9.373487
O         8.523990        4.073757       14.259913
H         8.061598        4.904363       14.207924
H         9.349214        4.138062       13.825270
O         3.808208       13.944486        8.586987
H         4.242601       13.973156        9.473562
H         4.169961       14.564413        7.957848
O        -0.124798       11.509450        8.659560
H         0.445851       12.305881        8.833386
H         0.329586       10.847775        8.081246
O         1.265325        5.827616       -0.290134
H         1.122968        6.498358        0.448565
H         1.172253        4.957113       -0.037734
O         1.082720        3.010964        0.069962
H         0.591218        2.476136        0.707616
H         0.808698        2.644324       -0.801240
O         3.402890       12.263293        3.361469
H         3.621994       11.458992        3.952971
H         2.727035       12.815727        3.730636
O         1.562124        6.442068        3.611887
H         1.200704        6.979439        2.895851
H         2.258043        5.942857        3.278130
O         8.921965        1.440896        6.200302
H         9.514833        2.176142        6.327616
H         9.341765        0.933139        5.538064
O         9.558316        2.567622        3.025416
H         9.462824        1.570016        3.122160
H         9.698852        2.950777        3.914632
O         4.200316        8.257747       11.061811
H         3.238056        8.257256       10.716182
H         4.483129        9.216918       11.255190
O         6.481370       10.569160        3.344918
H         5.937663       10.454706        2.530715
H         5.849282       10.473577        4.115593
O         7.062459        6.759816       -0.095236
H         7.183117        6.891561        0.849835
H         7.655979        7.441837       -0.508748
O        13.849764        4.627030        4.764698
H        13.747440        3.755718        4.323488
H        14.453683        5.251675        4.381981
O         5.405717        0.989582        1.223504
H         4.796498        1.689239        0.910211
H         6.235754        1.073353        0.782426
O        12.014724       12.807838        8.118600
H        11.314550       12.324262        7.622900
H        12.906805       12.369577        8.005217
O         3.823884        2.864387        0.345544
H         4.137989        3.274067       -0.476156
H         2.887590        2.741733        0.194712
O         4.360500       12.841353        0.949490
H         3.943481       12.775482        1.830036
H         4.759812       13.704315        0.931878
O        11.761081        3.697246        2.075437
H        10.819345        3.460951        2.337382
H        11.806204        4.623546        2.124930
O        11.599837        3.202350        9.392817
H        11.825667        2.425563        8.767879
H        10.727106        3.667583        9.211595
O         0.586079        0.918581        6.924468
H         1.065666        1.769557        6.902024
H         0.751729        0.528773        7.827554
O         6.450480       10.600041        8.480292
H         6.798260       11.297124        7.840226
H         6.650906        9.704570        8.094867
O         2.197349        3.770057       10.837503
H         1.589227        3.024171       11.040298
H         1.672865        4.475414       10.506190
289
iodide-(water)96 snapshot 23
I         7.150000        7.150000        7.150000
O         9.731437       11.600736       13.401938
H         9.387489       12.535009       13.536935
H         8.902529       11.062515       13.511399
O         2.749192        2.039031        3.735697
H         3.423929        1.360170        3.873766
H         3.159643        2.870059        3.503058
O        11.561221        1.976464       11.885263
H        11.599107        2.514485       11.077271
H        11.503983        2.535415       12.674170
O         1.858269        8.172610        9.825489
H         1.607338        7.242136        9.565366
H         1.881610        8.705390        9.006321
O        11.154439        3.913335       -0.558467
H        11.684730        4.703518       -0.720995
H        11.212897        3.762237        0.400089
O        10.930823       12.620798       10.650755
H        10.622375       11.745501       10.878043
H        11.374105       12.572931        9.832929
O         0.247755        9.983228       11.247475
H         0.093085       10.574279       10.545186
H         0.752731        9.274876       10.798834
O         3.791196        4.365860        2.602428
H         4.362892        5.139104        2.836044
H         3.839298        4.190485        1.597292
O         4.925167        0.641317        3.911175
H         5.040882        0.794770        2.951171
H         5.598855        1.250989        4.249303
O        13.377885        2.412388        3.622336
H        13.952147        1.826215        3.033256
H        12.959733        3.071022        3.031639
O         1.415197        5.557466        8.904753
H         1.725817        5.626562        7.979155
H         0.478645        5.464902        9.013476
O        12.412230        8.382835       11.828810
H        11.720808        8.793016       11.323280
H        13.291646        8.829750       11.588412
O         5.748729        6.027174       10.223535
H         6.167894        6.363858        9.407628
H         5.337894        6.802351       10.598019
O         2.863012        5.528927        6.653945
H         2.668550        4.671378        6.238039
H         3.493424        5.240238        7.336603
O         0.745055        8.527921        5.460433
H         1.106874        7.812126        4.927063
H        -0.195780        8.207110        5.472720
O         6.626454        2.353897        5.027664
H         7.469311        2.076571        5.430604
H         6.975943        3.193902        4.685050
O         1.019393       13.343988        4.885674
H         0.776510       13.857317        5.624409
H         0.568130       12.473584        4.830884
O        13.070342        5.449809        9.766237
H        12.658477        4.561883        9.538526
H        13.227050        5.373216       10.712121
O         5.086362       10.099152        1.026090
H         4.375436        9.538263        0.761102
H         4.774491       11.054637        1.050264
O         3.005302       12.523872       12.697783
H         3.357440       12.394350       13.589146
H         3.671825       12.979352       12.132077
O        12.087282       10.901405        3.470798
H        11.884305       10.984755        2.547938
H        11.559863       11.592255        3.932320
O        13.041393        5.626849       12.705151
H        13.797353        5.683211       13.324541
H        12.963237        6.544486       12.453825
O        10.257459        9.801802       10.834573
H         9.884046        9.366448       10.047380
H         9.791829        9.587058       11.659791
O        11.684087        0.946225        5.108600
H        11.948363        1.071364        6.022807
H        12.344210        1.248045        4.473328
O         4.756611       10.278521        5.321932
H         4.301064       10.732693        6.100730
H         4.461607        9.378734        5.392650
O         1.737654        3.136398        6.217670
H         0.996720        3.702366        5.854532
H         1.966513        2.636297        5.446382
O         4.558739        4.147099       12.385181
H         4.533422        5.090975       12.586863
H         3.652337        4.045998       11.990934
O         3.191128        8.054816        0.650698
H         3.771969        7.555950        0.052327
H         2.469455        8.487101        0.209129
O         9.685249       14.324072        0.115793
H         9.766989       14.217467        1.072879
H        10.593863       14.175614       -0.249980
O         8.759208        6.133408       11.001556
H         9.321349        5.727637       10.327379
H         7.877193        6.013962       10.558829
O         9.776526        8.921925        8.448937
H        10.602343        8.339546        8.430803
H         9.008860        8.355552        8.053785
O         7.569164       12.357004        7.036502
H         7.775400       13.153334        7.654775
H         7.235372       12.725362        6.210623
O         8.959334       14.191586        3.068910
H         9.603620       13.806590        3.718496
H         8.073932       14.078105        3.407265
O        11.234663        8.381558       -0.059611
H        11.787541        8.472363       -0.837239
H        11.292709        9.248577        0.395345
O        10.037808        3.967927        5.466168
H        10.850404        4.456235        5.606033
H         9.419438        4.509635        4.967012
O         8.463325        8.963107        4.118770
H         8.269884        8.734512        4.992866
H         7.814753        9.580556        3.738558
O         6.186898        2.041417       11.554112
H         5.703372        2.848135       11.857471
H         6.750153        1.774696       12.260976
O         9.062624       -0.233758       11.411533
H         9.878287       -0.766066       11.249261
H         9.276140        0.658769       11.397853
O         9.232441        4.213274        8.774901
H         9.049316        4.678836        7.954955
H         8.562082        3.466447        8.819893
O        11.589384       10.913581        0.809997
H        12.403727       11.181495        0.404601
H        10.875304       11.245340        0.205696
O         0.828471        1.009299        2.197173
H         0.630353        0.083344        2.472785
H         1.643181        1.359508        2.748940
O         5.357521       10.960169       11.156366
H         5.953104       10.713383       10.458882
H         5.936983       10.932427       11.926984
O         8.650238        8.221853       12.528687
H         9.501097        8.256096       13.001607
H         8.701722        7.515292       11.832963
O         0.080657        7.810080        1.764647
H        -0.896470        7.522532        1.830884
H         0.180938        8.378707        1.012172
O         1.183611       13.940929        9.295552
H         1.088503       13.938227       10.252499
H         2.120569       13.933033        9.049401
O         8.155376        4.566512        3.855752
H         8.602139        3.837760        3.372749
H         7.825981        5.227607        3.210950
O        12.157079       13.707127       12.885614
H        11.784253       13.142330       12.214001
H        12.164677       14.561449       12.402331
O         6.925070       12.991956        4.356906
H         6.040833       13.401976        4.210688
H         6.824491       12.155864        3.968199
O        13.751467       12.328146        0.358639
H        14.629645       12.448836        0.769442
H        13.333905       13.099871        0.051156
O         1.668596       11.537238        1.760841
H         2.437085       11.841208        2.240201
H         1.029251       11.234798        2.389226
O         7.187063       10.322819       13.225245
H         7.597615        9.444086       13.114740
H         6.750467       10.217022       14.065641
O        12.407813        1.315180        7.961706
H        12.179093        0.356831        8.057080
H        13.342332        1.447598        7.551342
O         5.318087        2.484855        7.298815
H         5.811538        2.737668        6.458769
H         5.112822        3.327339        7.739805
O         4.635040        6.615652       13.113735
H         5.587860        6.582099       13.425212
H         4.569088        7.304702       12.439481
O         0.756737       13.548117       11.873080
H         0.004454       13.148207       12.287237
H         1.549977       12.982176       12.254292
O         7.271745        6.970933        2.576974
H         6.306880        6.968125        2.715534
H         7.549794        7.730260        3.145625
O        11.943490        6.776284        2.116797
H        11.578675        7.036808        1.215581
H        11.487049        7.369061        2.788167
O        10.773117       12.795951        4.713136
H        10.321399       12.400743        5.516058
H        11.067232       13.654010        4.998080
O         0.873400        9.698010       14.091977
H         0.808139       10.029657       13.206879
H         1.278080       10.361481       14.675576
O        11.102326        8.406510        3.860348
H        10.188770        8.555197        3.600757
H        11.656120        9.176960        3.881142
O        12.718049        7.221960        5.646333
H        12.989399        6.320577        5.270505
H        11.807823        7.510815        5.351151
O        14.602566        1.842643       11.829082
H        13.654437        1.904602       11.871334
H        14.805314        0.907710       11.931606
O         8.239620       14.132818        8.811115
H         8.070089       15.061856        8.719136
H         8.738579       14.139781        9.657863
O         7.388175        2.497123        9.137389
H         6.594925        2.316446        8.614940
H         6.973137        2.434204       10.053244
O         4.758652       -0.107208       10.922470
H         5.374300       -0.770896       10.619999
H         5.300168        0.666822       11.227392
O         9.857018       11.383513        7.089919
H         8.962640       11.828637        7.143004
H         9.727114       10.558593        7.613445
O         0.253309       11.073651        4.191288
H         0.329619       10.165984        4.549619
H        -0.631553       11.157044        3.824441
O         3.897498       11.220039        7.663859
H         4.719736       10.933429        8.161814
H         3.783208       12.155479        7.770545
O         7.467006        1.588380       13.986697
H         8.159343        0.945941       14.229321
H         7.739887        2.558583       14.158213
O        11.752689        7.183012        8.279766
H        12.106654        6.948843        7.389096
H        12.274343        6.707002        8.922580
O         4.509185        7.036191        2.819672
H         4.291369        7.380333        3.727521
H         3.944991        7.409985        2.128292
O         1.693519        9.624191        7.695776
H         1.406764        9.289754        6.825642
H         2.459709       10.212883        7.664608
O         4.246223        7.667390        5.477614
H         3.536554        7.188938        5.962664
H         5.051997        7.498332        5.956590
O         4.303702        4.364666        8.939758
H         4.713125        4.941199        9.596062
H         3.795965        3.724740        9.388073
O         8.460454        4.214651       14.294639
H         7.862906        4.934807       14.045968
H         9.203616        4.289243       13.713438
O         3.694828       13.946763        8.297764
H         4.181823       14.184901        9.115002
H         3.789148       14.709806        7.732045
O        -0.030765       11.452926        8.809545
H         0.607018       12.176390        8.648041
H         0.266813       10.806263        8.160065
O         0.982920        5.965005       -0.248678
H         0.698855        6.374872        0.638028
H         1.357402        5.179625        0.043376
O         1.284408        2.687963        0.175605
H         0.846031        2.035084        0.748423
H         0.969518        2.526997       -0.730255
O         3.401192       12.066010        3.636541
H         3.682443       11.318597        4.284872
H         2.694864       12.514286        4.107928
O         1.434153        6.483805        3.762148
H         1.063002        6.935836        2.946841
H         2.221465        6.049885        3.448706
O         8.760336        1.662449        6.482213
H         9.340004        2.397834        6.362689
H         9.394439        0.908572        6.500937
O         9.712534        2.516895        3.056547
H         9.225522        1.712405        2.785026
H         9.980930        2.157824        3.900503
O         4.291374        8.177664       11.007977
H         3.418530        8.216410       10.634346
H         4.582962        9.101157       11.181746
O         6.421422       10.461519        3.257180
H         5.860647       10.270505        2.490606
H         5.830606       10.505831        4.027219
O         7.136244        6.440928       -0.096837
H         7.152072        6.714782        0.876170
H         7.611832        7.137331       -0.631141
O        14.086120        4.885226        4.947997
H        13.927963        4.062061        4.443820
H        14.699071        5.327593        4.314466
O         5.175181        0.897920        1.229668
H         4.694240        1.720686        0.916377
H         6.052698        1.070064        0.787441
O        11.820345       12.865983        8.127432
H        11.326256       12.277248        7.576025
H        12.719457       12.481666        8.325529
O         3.869987        3.013751        0.305178
H         4.272907        3.364993       -0.516162
H         2.915867        2.934728        0.121017
O         4.357983       12.687182        0.953125
H         3.962121       12.693486        1.849201
H         4.641881       13.651172        0.818348
O        11.695554        4.093376        2.074106
H        10.900220        3.685708        2.378881
H        11.677350        5.041052        2.170449
O        11.777008        3.326109        9.346998
H        11.893363        2.568147        8.822077
H        10.895983        3.649542        9.151390
O         0.583721        0.816816        6.938785
H         0.938411        1.662336        6.569447
H         0.869743        0.700437        7.896878
O         6.393822       10.480896        8.457247
H         6.713022       11.203497        7.870380
H         6.657318        9.669620        7.953522
O         2.309610        3.711301       11.077849
H         1.608833        3.027140       11.220671
H         1.944064        4.452127       10.615835
289
iodide-(water)96 snapshot 24
I         7.150000        7.150000        7.150000
O         9.561949       11.768141       13.324542
H         9.656350       12.753675       13.424088
H         8.672482       11.516588       13.655174
O         2.711277        2.261095        3.803933
H         3.475681        1.617084        3.817597
H         3.026960        3.118429        3.525363
O        11.474317        1.810060       12.002309
H        11.380878        2.367460       11.176291
H        11.316889        2.528570       12.649538
O         1.884447        8.066259        9.868821
H         1.735102        7.136836        9.682596
H         1.957841        8.536489        8.973561
O        11.216791        3.875133       -0.559396
H        11.422419        4.750845       -0.865771
H        11.615128        3.791914        0.341409
O        11.114702       12.498946       10.872145
H        10.859783       11.568124       11.016188
H        11.512500       12.544444        9.979216
O         0.209433        9.872922       11.392119
H         0.069521       10.536769       10.720277
H         0.782611        9.218751       10.992836
O         3.403219        4.482758        2.609661
H         4.037725        5.188666        2.688591
H         3.507952        4.131192        1.702621
O         5.052193        0.518707        3.794094
H         5.247610        0.680256        2.834672
H         5.641589        1.171785        4.237561
O        13.112493        2.706864        3.720042
H        13.690830        2.188009        3.119416
H        12.696153        3.397657        3.161430
O         1.290828        5.632003        9.104156
H         1.685317        5.690919        8.144169
H         0.290867        5.503584        9.117635
O        12.379662        8.478709       12.139819
H        11.718868        9.044805       11.681082
H        13.194014        8.886137       11.782944
O         5.964684        6.050397       10.113414
H         6.589492        6.404570        9.450286
H         5.448169        6.827761       10.369351
O         2.922525        5.569751        6.827225
H         2.664048        4.653491        6.557585
H         3.644722        5.465605        7.469415
O         0.722313        8.453560        5.517574
H         1.209689        7.787466        5.040369
H        -0.170999        8.142825        5.625535
O         6.653122        2.308271        4.985085
H         7.347648        2.102050        5.671199
H         6.941113        3.066758        4.469055
O         1.328740       13.552292        4.757297
H         1.095084       13.986194        5.568184
H         0.744105       12.760702        4.711204
O        13.137886        5.584135        9.830519
H        12.652128        4.763523        9.573865
H        13.328299        5.641915       10.845103
O         5.238208       10.001961        1.078477
H         4.493225        9.295727        0.985638
H         4.841962       10.844791        1.205756
O         2.922654       12.523671       12.964376
H         3.234695       12.539448       13.893957
H         3.656429       12.752060       12.435448
O        11.983609       10.995473        3.398458
H        11.677749       11.040453        2.439651
H        11.555847       11.719338        3.861297
O        12.890866        5.898481       12.431404
H        13.679431        5.775933       13.004684
H        12.845765        6.850627       12.278789
O        10.521420       10.033560       10.964069
H        10.304517        9.631187       10.082610
H         9.686051       10.071763       11.431508
O        11.460324        1.025879        5.138175
H        11.655210        1.118025        6.070913
H        11.972251        1.712872        4.610876
O         4.923306       10.238363        5.419815
H         4.680656       10.657026        6.257258
H         4.493636        9.398043        5.399456
O         1.617682        3.155339        6.033834
H         1.016783        3.771165        5.550600
H         1.933840        2.512711        5.360906
O         4.653954        4.029513       12.278228
H         4.937432        4.918809       12.479577
H         3.813530        4.045918       11.869899
O         3.410744        8.207894        0.667615
H         3.962046        7.623054        0.103862
H         2.714742        8.642282        0.186710
O         9.663054        0.234274        0.210781
H         9.340114        0.047169        1.115940
H        10.633873        0.240728        0.133372
O         8.894760        6.062699       10.893259
H         9.104564        5.618016       10.072767
H         7.963467        5.749296       11.126534
O         9.901925        8.939202        8.448587
H        10.580845        8.259717        8.267050
H         9.021763        8.504770        8.127128
O         7.561112       12.093177        6.960950
H         7.702603       12.929906        7.385195
H         7.263492       12.250034        6.031600
O         8.927677       14.012187        2.829524
H         9.496276       13.511138        3.459970
H         8.071285       13.787220        3.240789
O        11.052903        8.277665        0.004345
H        11.730300        8.323212       -0.712552
H        11.106737        9.122324        0.542933
O        10.169717        4.082416        5.547535
H        10.669618        4.884207        5.734050
H         9.374971        4.359941        5.016353
O         8.488194        9.056291        4.029289
H         8.184079        8.703908        4.859946
H         7.877232        9.789406        3.771786
O         6.222857        1.984227       11.747024
H         5.803271        2.843143       12.012734
H         6.783957        1.703789       12.497128
O         8.829619       -0.136020       11.355108
H         9.564991       -0.715232       11.276520
H         9.164628        0.661467       11.780505
O         9.360962        4.410406        8.665678
H         9.242868        4.502207        7.688782
H         8.724005        3.655716        8.744938
O        11.427516       10.824409        0.911335
H        12.239953       11.276291        0.526610
H        10.696256       11.308460        0.504384
O         0.712740       15.193471        2.455552
H         0.810548       14.231780        2.668607
H         1.378554       15.588681        2.964191
O         5.279884       10.731421       11.174944
H         5.687701       10.849895       10.304605
H         6.001300       10.858832       11.790739
O         8.662736        8.055313       12.653290
H         9.492152        8.301688       13.108228
H         8.887409        7.476164       11.845161
O         0.026483        7.540410        1.515203
H        -0.913252        7.410245        1.697608
H         0.199736        8.309583        0.977050
O         1.246237       13.873934        9.268998
H         1.082039       13.990986       10.193826
H         2.189154       13.893517        9.036193
O         8.142521        4.546876        3.676374
H         8.437848        4.001196        2.933754
H         7.802209        5.374035        3.308906
O        11.973669       13.723800       13.017644
H        11.600176       13.128552       12.311828
H        12.028708       14.586473       12.520940
O         6.860291       12.746646        4.467776
H         6.087572       13.397504        4.374618
H         6.697931       11.883429        3.892258
O        13.620580       12.224849        0.161481
H        14.194180       12.543490        0.898130
H        13.068801       12.899604       -0.192468
O         1.335654       11.718774        1.955093
H         2.181770       12.027738        2.256985
H         1.010677       11.216332        2.762744
O         6.997999       10.521331       13.301300
H         7.466036        9.676457       13.205271
H         6.386443       10.376681       14.009584
O        12.354584        1.207839        7.765306
H        12.103187        0.259050        7.926794
H        13.260456        1.184164        7.491172
O         5.348647        2.322255        7.412812
H         5.531408        2.767186        6.523513
H         4.862534        3.052222        7.930964
O         4.734419        6.817572       13.245902
H         5.665649        6.774388       13.558717
H         4.727272        7.421142       12.501757
O        14.863283       13.535170       12.108948
H        14.233976       12.843317       12.277361
H        15.674983       13.122739       12.386846
O         7.269654        6.992705        2.559393
H         6.336436        6.980585        2.485082
H         7.556753        7.758257        3.076069
O        11.799726        6.839689        1.839311
H        11.435292        7.331057        1.062918
H        11.658817        7.510345        2.546292
O        10.644360       12.859178        4.660961
H        10.225368       12.338552        5.381570
H        11.064853       13.718570        4.989176
O         1.022236        9.599741       14.293382
H         0.863069        9.841048       13.384220
H         1.234702       10.426521       14.739637
O        11.220792        8.597509        3.944625
H        10.237852        8.681333        3.814252
H        11.585606        9.503037        3.741965
O        12.660657        7.053283        5.683059
H        12.888695        6.215443        5.255807
H        12.006770        7.613202        5.198181
O        14.439178        1.910032       11.995389
H        13.522421        2.140535       12.062629
H        14.482876        0.930987       12.141028
O         8.542122       14.299112        8.586939
H         7.918434       15.001279        8.746252
H         9.143691       14.212110        9.354087
O         7.319083        2.416448        9.114429
H         6.578043        2.333888        8.477051
H         7.020270        2.402801       10.068682
O         4.514397        0.097435       10.789613
H         4.903604       -0.689623       11.126496
H         5.057185        0.875465       11.127561
O        10.222816       11.127007        7.094534
H         9.321904       11.523067        7.091834
H        10.301093       10.327116        7.659910
O         0.232467       10.941691        4.225313
H         0.317261       10.061173        4.638395
H        -0.750688       11.026593        3.940178
O         3.961722       11.127884        7.801347
H         4.797896       10.828211        8.190935
H         3.953696       12.062453        7.909738
O         7.374549        1.711803       14.076539
H         8.142694        1.119757       14.270376
H         7.833424        2.544867       14.220016
O        11.603254        7.108905        8.205481
H        11.900715        6.882365        7.294482
H        12.220582        6.666938        8.804909
O         4.540958        6.867053        2.674268
H         4.552999        7.233191        3.584802
H         4.061443        7.464687        2.122228
O         1.704379        9.749222        7.657470
H         1.455353        9.414854        6.780582
H         2.517485       10.351097        7.548180
O         4.305857        7.506335        5.163692
H         3.628313        7.045353        5.687037
H         5.099524        7.521035        5.672820
O         4.240007        4.144814        8.926225
H         4.857492        4.845080        9.304076
H         3.594971        3.891495        9.601656
O         8.430223        3.927608        0.093600
H         7.931388        4.705187       -0.145687
H         9.303783        4.027590       -0.277113
O         3.880346       14.063184        8.163586
H         4.307916       14.159812        9.040202
H         4.246001       14.876166        7.797296
O        -0.058592       11.499652        9.047358
H         0.435270       12.363162        8.985016
H         0.347874       10.862719        8.448341
O         0.765581        5.842191       -0.216460
H         0.533187        6.456825        0.549726
H         0.804717        4.979968        0.269012
O         1.281029        2.470702        0.015088
H         1.102738        1.686393        0.529850
H         0.843484        2.303041       -0.871148
O         3.390626       12.055970        3.970975
H         3.805454       11.548943        4.740051
H         2.843081       12.727133        4.370246
O         1.531682        6.598724        3.561031
H         1.043685        7.105893        2.863008
H         1.975173        5.898839        3.058214
O         8.722658        1.961685        6.636408
H         9.513803        2.380095        6.359041
H         8.978868        1.215891        7.258510
O         9.871763        2.452346        3.169197
H         9.412096        1.595291        3.132115
H        10.298889        2.464356        3.991795
O         4.391071        8.347353       10.922338
H         3.510671        8.293745       10.468916
H         4.714270        9.235464       10.974736
O         6.481008       10.473855        3.356618
H         6.045208       10.181621        2.471653
H         5.909528       10.149648        4.096195
O         7.189681        6.529830       -0.121009
H         7.216424        6.728590        0.810451
H         7.779860        7.081539       -0.605525
O        14.153297        4.918177        5.206358
H        13.829331        4.179809        4.687120
H        14.706839        5.333723        4.557806
O         5.260825        0.823586        1.052691
H         4.632042        1.568087        0.915072
H         6.057220        1.087565        0.549365
O        11.796824       12.875448        8.260178
H        11.210576       12.127979        7.831568
H        12.681988       12.407459        8.309368
O         3.904073        3.064953        0.409294
H         4.415441        3.393969       -0.377509
H         3.003367        2.820984        0.129814
O         4.292537       12.613483        1.052536
H         3.981233       12.694092        1.961558
H         4.628656       13.500596        0.900840
O        11.688729        4.235233        2.072576
H        10.992941        3.621491        2.310492
H        11.459924        5.202956        2.000941
O        11.566506        3.245084        9.547508
H        11.732129        2.494532        8.840907
H        10.874594        3.770890        9.077371
O         0.474031        0.711459        7.063347
H         0.823224        1.531696        6.657502
H         0.703676        0.615588        7.970448
O         6.232643       10.289648        8.590489
H         6.595454       10.913754        7.957810
H         6.507341        9.402514        8.254767
O         2.252223        3.728417       10.934361
H         1.559567        3.218047       11.381868
H         1.792795        4.399165       10.406354
289
iodide-(water)96 snapshot 25
I         7.150000        7.150000        7.150000
O         9.261600       11.918270       13.521835
H         8.991628       12.852131       13.712622
H         8.439800       11.362881       13.634406
O         2.790078        2.224725        3.812272
H         3.664594        1.732875        3.805419
H         3.072649        3.173023        3.510221
O        11.504328        1.930868       12.022663
H        11.467986        2.305069       11.126531
H        11.261246        2.680183       12.621781
O         1.950372        8.294141        9.996022
H         1.582062        7.434452        9.891584
H         1.785521        8.750375        9.158618
O        11.283081        4.010212       -0.745159
H        11.629278        4.872972       -1.003204
H        11.637713        3.843439        0.134192
O        11.274319       12.671822       11.019483
H        10.984627       11.729410       11.059617
H        11.646261       12.692881       10.101449
O         0.380724        9.644898       11.542707
H         0.157848       10.337249       10.872670
H         1.095021        9.141762       11.028132
O         3.026601        4.652291        2.585610
H         3.712155        5.311283        2.455725
H         3.031239        4.182612        1.766758
O         5.174572        0.563699        3.645974
H         5.364204        0.527655        2.717378
H         5.682310        1.253195        4.089228
O        13.136959        2.975407        3.826524
H        13.810805        2.392595        3.387268
H        12.606127        3.470688        3.133532
O         1.221395        5.675647        9.456381
H         1.632286        5.758329        8.515026
H         0.211493        5.617207        9.370271
O        12.415623        8.677999       12.238291
H        11.783136        9.201631       11.705092
H        13.298547        9.091377       12.024025
O         6.131372        6.116884       10.111720
H         6.319697        6.342182        9.180465
H         5.616363        6.892040       10.371763
O         2.987808        5.502339        6.938344
H         2.623040        4.690643        6.528394
H         3.609270        5.189650        7.595825
O         0.771761        8.436289        5.457108
H         1.214986        7.866939        4.832495
H        -0.111373        8.074077        5.546508
O         6.791275        2.496999        4.935389
H         7.385114        2.358084        5.628458
H         7.000607        3.331674        4.508142
O         1.524086       13.657130        4.797728
H         1.156303       14.167514        5.546885
H         0.989388       12.822451        4.868685
O        12.963371        5.373822        9.794496
H        12.571935        4.469406        9.863691
H        12.814445        5.696602       10.719832
O         5.408032       10.249888        0.985720
H         4.695062        9.620271        0.929809
H         5.030112       11.139321        1.080942
O         2.699566       12.459173       13.312230
H         2.981297       12.837746       14.179709
H         3.241249       12.941836       12.694256
O        11.955192       11.120848        3.402179
H        11.909952       11.241122        2.454654
H        11.515041       11.859616        3.844601
O        12.765554        5.980332       12.308464
H        13.538218        5.753758       12.831398
H        12.648686        6.971437       12.215592
O        10.486757        9.814366       10.956059
H        10.367984        9.497598       10.047400
H         9.817273        9.291367       11.363037
O        11.239477        1.126826        5.172217
H        11.383151        1.178310        6.194808
H        11.843667        1.904519        4.953857
O         4.787408       10.020908        5.525558
H         4.572260       10.647222        6.221448
H         4.560010        9.150567        5.835716
O         1.717288        3.083440        6.168952
H         0.925334        3.500805        5.773627
H         2.198448        2.645524        5.443574
O         4.497166        4.207694       12.351119
H         4.789492        5.122787       12.496881
H         3.713751        4.196697       11.843359
O         3.529647        8.350002        0.676266
H         3.776228        7.793011       -0.120325
H         2.737745        8.834835        0.382615
O         9.604008       14.516762        0.299410
H         9.385312       14.202669        1.213561
H        10.537615       14.292550        0.132202
O         8.827018        5.958011       10.828408
H         9.200727        5.497845       10.085172
H         7.834230        6.034762       10.628722
O         9.972520        8.949854        8.650981
H        10.473720        8.103013        8.527012
H         8.996784        8.718361        8.489603
O         7.663095       11.960765        7.068920
H         7.641082       12.829747        7.454131
H         7.374798       12.100340        6.179792
O         8.966792       13.830323        2.734039
H         9.403028       13.294349        3.367521
H         8.053584       13.776484        3.050269
O        10.679428        8.457035       -0.084508
H        11.398702        8.472764       -0.731109
H        10.855545        9.402002        0.235506
O        10.194617        4.378039        5.699618
H        10.862942        5.042325        5.563963
H         9.421520        4.694481        5.148160
O         8.567710        8.730189        4.154222
H         7.951560        8.393599        4.824565
H         8.030229        9.511446        3.866664
O         6.180466        1.985833       11.598252
H         5.799740        2.841288       11.929482
H         6.751671        1.673168       12.327583
O         8.728116       -0.057032       11.385255
H         9.362300       -0.736558       11.538865
H         9.278336        0.724377       11.666028
O         9.255613        4.401021        8.609812
H         9.371679        4.578037        7.664677
H         8.627688        3.698517        8.727352
O        11.174302       10.811317        0.668531
H        12.000720       11.115587        0.274445
H        10.435213       11.299467        0.315922
O         0.631404        1.056422        2.720279
H         0.572819        0.338237        3.373509
H         1.512938        1.334510        2.975186
O         5.342922       10.851313       11.118005
H         5.885135       10.806594       10.310974
H         5.881127       10.854122       11.955153
O         8.763124        8.213897       12.714662
H         9.558580        8.386061       13.333178
H         9.040835        7.414598       12.130971
O         0.030105        7.488672        1.517780
H        -0.976862        7.371255        1.585661
H         0.178492        8.341048        1.096769
O         1.522841       13.676196        9.482168
H         1.273855       13.719750       10.418236
H         2.477247       13.624477        9.530102
O         8.013950        4.523871        3.592620
H         8.385700        3.900742        2.952678
H         7.709495        5.301223        3.100779
O        11.833568       13.926418       13.302486
H        11.613351       13.275567       12.630730
H        11.721918       14.784523       12.831160
O         6.789464       12.939449        4.515140
H         6.102150       13.603575        4.290982
H         6.485641       12.097454        4.091516
O        13.442163       12.030569       -0.042477
H        14.085248       12.086971        0.709255
H        12.962234       12.852561       -0.080615
O         0.944749       11.784786        1.994707
H         1.905795       11.846601        2.188128
H         0.662860       11.239387        2.751383
O         7.023495       10.429530       13.282105
H         7.370814        9.590143       12.930519
H         6.331466       10.298132       14.021229
O        12.020069        1.098068        7.681640
H        12.065419        0.170412        7.837778
H        12.934851        1.246159        7.358049
O         5.240718        1.927153        7.365869
H         5.651871        2.302232        6.536750
H         4.748785        2.653403        7.851334
O         4.722361        6.808452       13.092631
H         5.621263        6.695370       13.438160
H         4.757388        7.393335       12.299526
O        14.927881       13.529558       12.026633
H        14.090792       13.234337       12.462811
H        15.700067       13.108750       12.547602
O         7.349538        6.884572        2.525364
H         6.354340        6.849047        2.621612
H         7.758440        7.550869        3.106614
O        11.698467        6.928304        2.008997
H        11.328088        7.269203        1.187791
H        11.410901        7.421762        2.784781
O        10.530551       12.984096        4.730876
H        10.596576       12.295053        5.410658
H        10.976375       13.815373        4.877809
O         1.170568        9.581805       14.579091
H         1.169363        9.779396       13.622994
H         1.115247       10.431423       15.037352
O        11.251684        8.498882        4.000522
H        10.288622        8.461740        4.051405
H        11.312851        9.460993        3.756785
O        12.595092        6.999420        5.750386
H        13.075369        6.268302        5.323956
H        12.151628        7.577987        5.115847
O        14.243210        2.085238       12.039872
H        13.270885        2.117283       12.124630
H        14.520010        1.096960       12.035786
O         8.675543       14.417125        8.156184
H         8.282948       15.109511        8.769215
H         9.230513       13.857171        8.664103
O         7.526461        2.311771        9.386255
H         6.719014        2.277528        8.853886
H         7.301548        2.212379       10.351003
O         4.476574        0.010382       10.764498
H         5.168847       -0.657847       10.790434
H         4.951628        0.772428       11.104712
O        10.386123       11.174213        6.831595
H         9.484543       11.434398        7.024337
H        10.486401       10.466562        7.474062
O         0.140544       10.832572        4.319806
H         0.345823        9.906726        4.618000
H        -0.796100       10.825751        4.138138
O         3.917804       11.419914        7.783433
H         4.686287       11.064991        8.249983
H         3.830321       12.303168        8.069035
O         7.477754        1.528999       -0.204674
H         8.268650        1.037843       -0.352163
H         7.858477        2.435121        0.042311
O        11.487588        6.922780        8.149479
H        11.680083        6.867139        7.204323
H        12.209951        6.591892        8.684019
O         4.723834        6.792208        2.570952
H         4.305688        6.995832        3.465661
H         4.186238        7.404920        1.916690
O         1.530478        9.834622        7.861762
H         1.352757        9.353987        7.054264
H         2.308012       10.439314        7.655483
O         4.289081        7.300753        5.294111
H         3.791006        6.764330        5.930377
H         5.222974        7.101095        5.500082
O         4.159225        4.232008        8.968124
H         4.773719        4.762963        9.529589
H         3.489040        3.882636        9.558645
O         8.572204        4.084397        0.312763
H         7.945024        4.829149        0.062835
H         9.423059        4.205378       -0.058796
O         4.064397       14.073506        8.185534
H         4.263469       14.391946        9.095143
H         4.417344       14.726574        7.584715
O        -0.139545       11.480640        9.240446
H         0.417788       12.266387        9.490664
H         0.485923       10.953926        8.720301
O         0.599453        5.274033       -0.531311
H         0.499468        5.818421        0.263166
H         0.876726        4.326310       -0.322512
O         1.294232        2.413510        0.115203
H         0.919840        1.848393        0.786783
H         0.743556        2.354501       -0.677222
O         3.490512       12.085670        3.779468
H         3.939864       11.547295        4.515556
H         3.135431       12.895096        4.144870
O         1.492058        6.542783        3.445539
H         0.927227        7.099275        2.833196
H         2.035054        5.969215        2.956149
O         8.728452        2.255145        6.607309
H         9.435607        2.861929        6.357705
H         9.053388        1.383064        6.971671
O         9.919582        2.404994        3.190561
H         9.571134        1.604445        2.776903
H        10.281038        2.109288        4.018079
O         4.500698        8.104234       10.908289
H         3.571963        8.142641       10.574145
H         4.877712        9.036219       10.835230
O         6.489131       10.424947        3.400468
H         6.153326       10.284629        2.544479
H         5.864974        9.973126        4.004691
O         7.334442        6.494944       -0.054325
H         7.605239        6.672273        0.874034
H         7.993254        7.079517       -0.540916
O        14.049785        4.926016        5.025499
H        13.599781        4.240489        4.370042
H        14.664436        5.467112        4.535618
O         5.249310        0.653116        0.987205
H         4.640905        1.418512        0.866805
H         6.078116        0.853058        0.523051
O        11.998155       12.799228        8.508371
H        11.333367       12.338628        8.043561
H        12.770246       12.202452        8.589857
O         3.753918        2.964823        0.420973
H         4.130136        3.350868       -0.432150
H         2.943437        2.510292        0.116704
O         4.222068       12.560173        1.472214
H         3.945599       12.509630        2.430035
H         4.680559       13.452996        1.271784
O        11.557062        4.134008        1.973252
H        10.840427        3.601621        2.347598
H        11.387689        5.068661        2.044773
O        11.519259        3.102606        9.723858
H        11.760841        2.336731        9.053923
H        10.750114        3.582651        9.385406
O         0.523496        0.914251        6.814107
H         1.020278        1.757508        7.014776
H         0.739264        0.397599        7.574912
O         6.403048       10.110048        8.764585
H         6.942642       10.652841        8.123517
H         6.524032        9.174433        8.435005
O         2.176521        3.661383       10.729346
H         1.443086        3.228614       11.163091
H         1.808127        4.458171       10.332290
289
iodide-(water)96 snapshot 26
I         7.150000        7.150000        7.150000
O         8.966784       12.078095       13.702034
H         8.793843       13.034544       13.825750
H         8.184898       11.561815       13.468094
O         3.003072        2.212277        3.902663
H         3.830644        1.713679        3.984565
H         3.124965        3.029435        3.338699
O        11.571182        2.133793       12.134733
H        11.542685        2.356426       11.204792
H        11.498391        3.011474       12.560143
O         2.138391        8.289380       10.040265
H         1.608643        7.438080        9.925834
H         1.944764        8.792344        9.267245
O        11.139161        4.269711       -0.792359
H        11.476152        5.129030       -1.042056
H        11.500998        4.066695        0.114935
O        11.093440       12.552941       11.361017
H        11.003640       11.562332       11.331033
H        11.440742       12.832890       10.471027
O         0.654092        9.769556       11.916559
H         0.421349       10.397221       11.228079
H         1.329522        9.198878       11.481637
O         3.088912        4.574683        2.280403
H         3.748707        5.285354        2.294713
H         3.229183        4.018197        1.485331
O         5.205280        1.010731        3.638881
H         5.321874        1.025216        2.671680
H         5.961889        1.494508        4.097187
O        13.030151        2.771995        3.750913
H        13.817383        2.367074        3.425067
H        12.503568        3.152648        3.010531
O         1.140317        5.988124        9.493020
H         1.605369        5.843694        8.568227
H         0.276888        5.613000        9.504791
O        12.489024        8.610174       12.351125
H        11.806624        9.098613       11.836186
H        13.313956        9.120425       12.303833
O         6.066403        5.911023       10.150983
H         6.360487        6.010511        9.244628
H         5.629264        6.734338       10.373144
O         2.844935        5.477648        7.164121
H         2.633949        4.629329        6.737040
H         3.488374        5.215925        7.827905
O         0.804869        8.438271        5.504222
H         1.138189        7.941530        4.767650
H        -0.102788        8.084554        5.671619
O         6.571430        2.632797        4.892518
H         7.358204        2.453290        5.485842
H         6.836262        3.469927        4.531458
O         1.455264       13.426881        4.886559
H         1.169614       14.017339        5.617212
H         0.794556       12.674229        4.831579
O        12.839424        5.087069        9.697335
H        12.443532        4.239611        9.774247
H        12.653196        5.442010       10.581377
O         5.538070       10.446550        1.028944
H         4.808237        9.791694        0.920750
H         5.114544       11.303766        1.047474
O         2.662580       12.524848       -0.695012
H         3.151380       12.553477        0.126274
H         2.628475       11.632934       -1.104624
O        11.875736       11.098803        3.251001
H        11.587901       11.310630        2.344523
H        11.636475       11.924480        3.746369
O        12.647779        6.032647       12.314234
H        13.497027        5.730275       12.718365
H        12.517456        6.980137       12.341625
O        10.362149        9.891510       11.121054
H        10.127029        9.751716       10.153761
H         9.624763        9.613391       11.617591
O        11.223142        1.383572        5.134282
H        11.589636        1.460236        6.113487
H        11.819611        1.982572        4.580049
O         4.441668        9.901278        5.378995
H         4.373688       10.462214        6.189448
H         4.359457        9.000170        5.734461
O         1.766746        3.318332        6.111674
H         1.087543        3.856350        5.719826
H         2.128321        2.928780        5.348089
O         4.170530        4.148103       12.470309
H         4.298191        5.123445       12.607376
H         3.391225        4.028969       11.929839
O         3.776031        8.375990        0.710341
H         4.059124        7.785159        0.015610
H         2.961118        8.789214        0.394184
O         9.493396       14.316071        0.373803
H         9.426224       14.104939        1.348204
H        10.439807       14.204391        0.175908
O         8.670310        6.142535       11.030295
H         9.143049        5.818526       10.280214
H         7.733557        5.865060       10.827140
O         9.978917        8.974524        8.450834
H        10.465274        8.116929        8.495114
H         9.092071        8.727327        7.996140
O         7.822880       12.035524        7.105525
H         8.028677       12.855652        7.591864
H         7.532967       12.318825        6.233203
O         8.885321       13.733731        2.924858
H         9.444843       13.332160        3.557908
H         7.985935       13.683255        3.219927
O        10.750240        8.400419        0.109940
H        11.518270        8.328046       -0.473642
H        10.776630        9.337022        0.352771
O        10.058764        4.787568        5.768650
H        10.511193        5.593270        6.050730
H         9.320910        5.039435        5.144006
O         8.441636        8.416390        4.388447
H         8.192946        8.052402        5.230490
H         7.785020        9.164095        4.164577
O         6.022952        2.081817       11.690331
H         5.448737        2.853984       11.943694
H         6.632269        2.005823       12.440813
O         8.790535        0.050854       11.306470
H         9.220643       -0.727765       11.730386
H         9.172001        0.796334       11.753899
O         9.362518        4.258168        8.802700
H         9.255195        4.611901        7.925958
H         8.779559        3.542883        9.045399
O        10.913861       11.023383        0.683737
H        11.782732       11.314188        0.265285
H        10.211842       11.533121        0.238187
O         0.682974        1.415725        2.852682
H         0.516728        0.510295        3.082473
H         1.661519        1.568508        3.006725
O         5.399262       10.905333       11.088054
H         6.023064       10.812264       10.383012
H         6.034125       10.743703       11.834479
O         8.600607        8.178965       12.311111
H         9.301104        8.006626       12.956481
H         8.690991        7.431573       11.660865
O         0.002145        7.220059        1.340335
H        -0.930035        7.178555        1.572852
H         0.164189        8.102161        0.998389
O         1.575976       13.522647        9.461350
H         1.781348       13.659769       10.391420
H         2.387843       13.639417        8.989927
O         8.094028        4.448897        3.716589
H         8.469696        3.736508        3.168652
H         7.823885        5.165085        3.128392
O        11.856621       14.136069       13.467291
H        11.640764       13.520544       12.765428
H        11.893463       14.991155       13.035667
O         6.882972       12.958082        4.553864
H         6.106442       13.445786        4.263809
H         6.603920       12.097405        4.263498
O        13.326690       11.913252       -0.268968
H        13.786368       11.876469        0.615107
H        13.223510       12.862650       -0.436308
O         0.793511       11.748243        1.953116
H         1.551709       12.363211        1.852491
H         0.660998       11.480448        2.895366
O         7.148747       10.246312       13.037864
H         7.350572        9.366718       12.758067
H         6.576539       10.050764       13.783580
O        12.069015        1.003374        7.833113
H        11.799364        0.093816        8.043812
H        13.018751        0.927312        7.641539
O         5.374819        1.941713        7.206407
H         5.639578        2.037551        6.249250
H         4.810760        2.740288        7.389902
O         4.824425        6.682591       13.190817
H         5.710183        6.673182       13.622396
H         4.933221        7.317380       12.486757
O         0.562030       13.731592       12.043436
H         0.054185       12.906706       11.905190
H         1.118766       13.500999       12.818856
O         7.420807        6.753776        2.500910
H         6.488818        6.834186        2.692054
H         7.880401        7.271482        3.207285
O        11.628784        6.836524        1.972244
H        11.145863        7.358910        1.242478
H        11.295426        7.313351        2.746568
O        10.634065       12.987659        4.768539
H        10.531678       12.341962        5.558271
H        10.861011       13.832191        5.149520
O         1.199386        9.611939       14.678925
H         1.073561        9.848895       13.718360
H         1.088568       10.435901       15.227942
O        11.092336        8.591998        4.151056
H        10.135918        8.613331        4.396606
H        11.340809        9.494622        3.851969
O        12.720020        7.022674        5.802822
H        13.109926        6.186474        5.450444
H        12.155324        7.442083        5.139182
O        14.345785        1.978187       12.057619
H        13.348684        2.195699       12.028232
H        14.380208        0.959892       12.027764
O         8.810787       14.271839        8.029140
H         7.955490       14.748246        8.198848
H         9.063526       14.431215        8.925894
O         7.719282        2.192581        9.352043
H         6.979116        2.245082        8.734950
H         7.240251        2.088819       10.172388
O         4.652339       -0.272705       10.968060
H         4.788753       -1.120114       11.430216
H         5.212275        0.371873       11.399321
O        10.251627       11.294929        6.805566
H         9.239103       11.437454        6.862610
H        10.428511       10.398287        7.101339
O         0.119920       10.992168        4.444957
H         0.339970       10.091825        4.862395
H        -0.716790       10.887437        4.020992
O         3.890938       11.375232        7.711524
H         4.604108       11.107152        8.314787
H         3.792312       12.372864        7.745044
O         7.517289        1.715677       -0.384180
H         8.281575        1.058424       -0.332429
H         7.724427        2.551658        0.061353
O        11.283478        6.680902        8.169263
H        11.790890        6.945865        7.381215
H        11.878899        6.086224        8.671092
O         4.675547        6.808745        2.773901
H         4.165961        6.881758        3.607360
H         4.393942        7.488192        2.166034
O         1.526738        9.900443        7.881355
H         1.472755        9.302968        7.142482
H         2.269262       10.532395        7.699067
O         4.238105        7.101698        5.432313
H         3.626607        6.571975        5.970769
H         5.163366        6.891140        5.794246
O         4.424424        4.215842        9.020558
H         4.897225        4.805340        9.648893
H         3.719680        3.834248        9.550519
O         8.672982        4.078963        0.531001
H         8.072050        4.822571        0.244528
H         9.419422        4.207191       -0.027825
O         4.126980       13.945244        8.221983
H         4.327632       14.178314        9.176950
H         4.404288       14.720857        7.718921
O        -0.033313       11.479914        9.514329
H         0.562703       12.233033        9.443453
H         0.441205       10.863332        8.922693
O         0.447578        4.845291       13.570669
H         0.818821        5.401602       14.283148
H         0.562455        3.883978       13.826481
O         0.884921        2.392288        0.295957
H         0.478913        2.042509        1.088730
H         0.433277        2.176894       -0.485787
O         3.523453       11.953086        4.031462
H         3.810455       11.102762        4.512482
H         2.962485       12.549733        4.512783
O         1.238456        6.587634        3.577889
H         0.691763        6.916481        2.832995
H         1.926562        6.117905        3.114775
O         8.819288        2.503965        6.456787
H         9.386394        3.298289        6.330453
H         9.404370        1.812065        6.814672
O         9.649960        2.301754        2.955341
H         9.206772        1.466709        2.760399
H        10.087808        2.035824        3.753343
O         4.628858        8.252061       10.836741
H         3.667981        8.248068       10.545568
H         4.849650        9.202509       10.843938
O         6.610468       10.299869        3.651545
H         6.366010       10.239743        2.651222
H         5.815326       10.155293        4.223137
O         7.256538        6.448025       -0.197080
H         7.430897        6.705432        0.716026
H         7.763575        7.037722       -0.825573
O        14.249271        4.983102        5.001733
H        13.833831        4.328637        4.507767
H        15.000895        5.519289        4.540660
O         5.218370        0.701194        0.921564
H         4.768570        1.522329        0.777869
H         6.044938        0.897607        0.435859
O        12.121274       12.751879        8.543772
H        11.437101       12.249547        8.160441
H        12.914114       12.155418        8.634004
O         3.726275        2.867773        0.428090
H         3.864131        3.378008       -0.401156
H         2.789952        2.573740        0.395898
O         4.064814       12.619700        1.379272
H         4.074197       12.454531        2.299618
H         4.486469       13.435814        1.283097
O        11.482230        4.110818        1.841798
H        10.670388        3.742868        2.244051
H        11.424249        5.075788        2.041413
O        11.345265        2.904414        9.414915
H        11.612628        2.061964        8.940305
H        10.579561        3.391518        8.913888
O         0.457552        0.902043        6.992761
H         0.662977        1.828340        6.880261
H         0.912090        0.655520        7.784048
O         6.531841       10.197249        8.762326
H         7.018004       10.832565        8.171500
H         6.522627        9.327320        8.288795
O         2.208840        3.480953       10.829138
H         1.482126        2.930160       11.131992
H         1.848992        4.331067       10.522349
289
iodide-(water)96 snapshot 27
I         7.150000        7.150000        7.150000
O         8.800179       11.957538       13.598908
H         8.599316       12.903285       13.639450
H         8.045777       11.469160       13.210161
O         3.039252        2.601512        3.917306
H         3.845438        2.014743        4.009120
H         3.300908        3.367848        3.406442
O        11.740146        2.362625       12.002876
H        11.612188        2.495230       11.049549
H        11.469520        3.169742       12.473979
O         2.149653        8.417421       10.182976
H         1.677093        7.599966       10.060606
H         2.154773        8.935409        9.329700
O        10.798688        4.498372       -0.701496
H        11.295490        5.188699       -1.215598
H        11.280344        4.377748        0.177253
O        10.917070       12.532228       11.606508
H        10.655899       11.621721       11.908582
H        11.344494       12.430902       10.718013
O         0.893053        9.963057       12.147364
H         0.655801       10.763247       11.611054
H         1.374028        9.429796       11.540803
O         3.244654        4.600654        2.353518
H         3.827304        5.391957        2.388792
H         3.331247        4.260406        1.454377
O         5.217272        0.939146        3.571969
H         5.328600        1.188243        2.603399
H         5.889663        1.575840        3.901675
O        12.841117        2.966301        3.690567
H        13.594036        2.409351        3.365635
H        12.492081        3.391805        2.862846
O         1.070101        5.869251        9.439063
H         1.519088        5.727576        8.541899
H         0.227147        5.481695        9.373302
O        12.568349        8.756547       12.414717
H        11.844475        9.140517       11.847795
H        13.418694        9.223448       12.280459
O         5.989436        5.961627       10.172509
H         6.442497        6.315676        9.421436
H         5.581156        6.734111       10.565822
O         2.718756        5.502145        7.495322
H         2.419308        4.721186        7.028612
H         3.393850        5.152929        8.073442
O         0.694498        8.721323        5.665561
H         1.185150        8.308598        4.957430
H        -0.106233        8.189031        5.824895
O         6.625112        2.912579        5.094957
H         7.476601        2.701626        5.534574
H         6.884031        3.750481        4.708657
O         1.164713       13.278633        4.979237
H         0.950109       13.902791        5.678530
H         0.577322       12.454830        4.999728
O        12.810835        4.960224        9.716136
H        12.535631        3.994904        9.708229
H        12.689183        5.335177       10.619020
O         5.882200       10.304308        1.143462
H         5.109028        9.678866        1.085547
H         5.517684       11.170815        1.031639
O         2.315459       12.434062       13.502381
H         2.908660       12.694344       14.221757
H         2.075623       11.495078       13.574759
O        11.797570       11.011038        3.250259
H        11.322253       11.121412        2.387145
H        11.698627       11.856397        3.726161
O        12.647799        5.797930       12.148269
H        13.437123        5.445348       12.671418
H        12.685956        6.736914       12.320471
O        10.346418        9.945708       11.000842
H        10.132826        9.904256       10.022090
H         9.665650        9.464005       11.469275
O        11.280194        1.397103        5.298128
H        11.649881        1.407494        6.189723
H        11.799179        1.923471        4.740357
O         4.159474        9.597327        5.224098
H         4.142920       10.088789        6.062879
H         3.915288        8.652263        5.368751
O         1.823958        3.366263        6.126838
H         0.977078        3.765429        5.713799
H         2.275757        2.995281        5.283541
O         3.999616        3.979815       12.520345
H         4.051457        4.954654       12.646688
H         3.218688        3.796737       11.935055
O         3.929987        8.449910        0.851795
H         4.130917        7.766352        0.113251
H         3.087268        8.878612        0.739804
O         9.193983       14.459999        0.635359
H         9.082780       14.097488        1.537300
H        10.107587       14.402246        0.332593
O         8.535936        5.942559       10.998507
H         8.844560        5.378559       10.288655
H         7.637388        5.671000       11.157277
O         9.995598        9.080330        8.319550
H        10.630841        8.381038        8.359685
H         9.067972        8.669787        8.317608
O         7.705215       12.207603        7.037770
H         8.006793       13.033988        7.456669
H         7.353774       12.510043        6.176430
O         8.873993       13.809214        3.116422
H         9.474127       13.355284        3.727287
H         8.032754       13.514738        3.464020
O        10.674963        8.401827        0.003987
H        11.526716        8.343480       -0.477151
H        10.499100        9.325775        0.277687
O         9.858215        5.210496        5.791058
H         9.434809        5.997097        6.183513
H         9.317592        4.960927        5.006739
O         8.350349        8.298438        4.335973
H         8.394613        7.986385        5.222751
H         7.636891        8.907312        4.307972
O         5.953243        2.134752       11.692797
H         5.287634        2.854484       11.871478
H         6.550564        2.101417       12.453707
O         8.972173        0.108011       11.080088
H         9.689157       -0.507097       11.384883
H         9.041015        0.936362       11.505484
O         9.150151        4.383832        9.172334
H         9.316814        4.972376        8.454345
H         8.369156        3.743324        8.986058
O        10.734084       11.000319        0.769062
H        11.658555       11.303896        0.460365
H        10.085902       11.511888        0.172920
O         0.977611        1.321710        2.931868
H         1.025407        0.469668        3.327721
H         1.743557        1.847129        3.168407
O         5.379251       10.957285       11.042137
H         5.897779       10.784831       10.284054
H         6.064438       10.836108       11.761774
O         8.800152        8.231378       12.439129
H         9.563575        8.088782       13.037602
H         8.718715        7.490302       11.786294
O        -0.028232        6.948236        1.030136
H        -0.798183        7.072031        1.570026
H         0.173378        7.829269        0.674757
O         1.676431       13.698380        9.119320
H         1.537558       13.767405       10.068114
H         2.615693       14.007688        8.876299
O         8.320135        4.512530        3.774176
H         8.494426        3.739147        3.191175
H         7.847439        5.209850        3.303321
O        11.862950       14.208193       13.401024
H        11.597737       13.724984       12.577817
H        12.166274       15.078146       13.125046
O         6.774535       12.840885        4.603805
H         6.051355       13.367249        4.236620
H         6.711832       11.970967        4.210787
O        13.301202       11.930318       -0.428847
H        13.847094       11.987316        0.407344
H        12.843981       12.817847       -0.518642
O         0.795263       11.792985        1.874868
H         1.638984       12.222724        2.032580
H         0.491628       11.536968        2.748317
O         6.918234       10.182130       13.011064
H         7.415766        9.378000       12.946648
H         6.605864       10.258757       13.947346
O        12.305844        0.823290        7.597668
H        11.817599       -0.001043        7.889029
H        13.256267        0.684389        7.745655
O         5.429379        2.136924        7.343214
H         5.615889        2.346001        6.413190
H         4.861371        2.876090        7.686110
O         4.675096        6.739425       13.173767
H         5.600444        6.652928       13.547523
H         4.699158        7.332527       12.392403
O         0.682044       13.629441       12.123327
H         0.067970       13.326961       12.788876
H         1.482957       13.439618       12.604054
O         7.289455        6.682148        2.359036
H         6.380786        6.745132        2.734140
H         7.857843        7.260567        2.918748
O        11.601341        6.760054        2.061226
H        11.055799        7.133073        1.367167
H        11.361176        7.286562        2.830205
O        10.961916       12.995622        4.742919
H        10.749379       12.444987        5.556737
H        11.011475       13.894120        5.042195
O         1.263181        9.328881       14.702621
H         1.157337        9.618522       13.812510
H         1.104327       10.138784       15.239279
O        11.100251        8.541678        4.270039
H        10.160312        8.778749        4.455606
H        11.410095        9.418053        4.036834
O        12.844549        7.243595        5.928833
H        12.995469        6.316916        5.686519
H        12.050470        7.472396        5.459534
O        14.556360        1.945065       12.083737
H        13.565714        2.103627       11.937147
H        14.655037        0.997527       12.039490
O         8.901464       14.267865        8.290076
H         8.553192       15.134301        8.645843
H         9.086286       13.793010        9.087543
O         7.475595        2.252750        9.091281
H         6.879896        2.114746        8.337000
H         6.911388        2.175541        9.870055
O         4.776865       -0.617615       10.948905
H         5.105745       -1.504762       11.167191
H         5.288319        0.090982       11.321806
O        10.388011       11.341254        6.940421
H         9.537345       11.766458        7.027521
H        10.235745       10.413967        7.131387
O        -0.010660       11.035149        4.423720
H         0.237444       10.234884        4.912705
H        -0.836156       10.932220        4.000820
O         4.093074       10.979953        7.595957
H         4.945557       10.906935        8.075733
H         4.058173       11.952288        7.621251
O         7.511467        1.962921       -0.361289
H         8.256820        1.332144        0.032350
H         7.882723        2.841041       -0.054189
O        11.157705        6.439290        8.033967
H        11.892900        6.542955        7.433174
H        11.650037        5.915992        8.697672
O         4.661009        6.818917        2.965915
H         4.329027        6.910688        3.880030
H         4.276824        7.488157        2.424678
O         1.596791        9.850311        7.877244
H         1.456526        9.323500        7.034015
H         2.344964       10.474916        7.689013
O         4.021992        6.983236        5.638544
H         3.330574        6.444805        6.164894
H         4.727242        7.181813        6.338663
O         4.557183        3.878802        9.013841
H         5.149571        4.576753        9.335547
H         3.818868        3.717352        9.649643
O         8.610772        4.039996        0.570392
H         8.156787        4.928196        0.536680
H         9.308504        4.219761       -0.122765
O         4.222655       13.943299        8.471535
H         4.399545       14.055910        9.416548
H         4.594381       14.692391        8.013694
O         0.193588       11.326990        9.864201
H         0.759670       12.073102        9.615832
H         0.435315       10.583700        9.295573
O         0.332102        4.861817       13.512990
H         0.385975        5.496791       14.283891
H         0.240203        4.069705       14.072477
O         0.651472        2.304154        0.426620
H         0.552372        1.618836        1.090792
H         0.512352        2.011039       -0.448202
O         3.520064       12.104225        4.049759
H         3.659567       11.147726        4.381368
H         2.831193       12.501461        4.553745
O         1.388663        6.596604        3.339594
H         0.870309        6.797122        2.519374
H         1.914474        5.933002        2.909505
O         8.857715        2.585617        6.331990
H         9.166907        3.468143        6.365690
H         9.508993        2.149099        5.813230
O         9.385655        2.223327        2.881634
H         8.809255        1.605993        2.481523
H         9.820593        1.709847        3.529558
O         4.890480        8.236827       10.982944
H         3.968527        8.213284       10.605088
H         5.081584        9.190514       11.006961
O         6.560684       10.314341        3.945166
H         6.290688       10.103614        3.000355
H         5.765152       10.038647        4.428739
O         7.268274        6.447598       -0.218739
H         7.293876        6.669193        0.719057
H         7.791011        7.045336       -0.792593
O        14.027740        4.747986        5.003877
H        13.635055        4.020094        4.409943
H        14.699792        5.222663        4.490405
O         5.366731        0.887954        0.842874
H         4.559912        1.521411        0.652592
H         6.125319        1.166987        0.231111
O        11.868887       12.592435        8.751766
H        11.309062       12.007698        8.229003
H        12.668767       11.996173        8.841873
O         3.330536        2.562668        0.332391
H         3.566919        2.985699       -0.507400
H         2.322459        2.546957        0.373053
O         4.025560       12.864475        1.580982
H         4.106382       12.738785        2.549174
H         4.633078       13.632895        1.336831
O        11.503746        4.054816        1.879061
H        10.578855        3.762566        2.004440
H        11.417058        5.019428        2.045589
O        11.480997        2.637773        9.467448
H        11.648305        1.861277        8.930614
H        10.721190        3.120940        8.985156
O         0.574410        0.893488        7.302902
H         0.743488        1.822197        7.108716
H         1.128172        0.547738        8.005473
O         6.494270       10.521377        8.599161
H         6.991055       11.233394        8.114517
H         6.670918        9.655743        8.174195
O         2.016430        3.521979       10.849085
H         1.298188        2.977761       11.211797
H         1.582023        4.303714       10.416039
289
iodide-(water)96 snapshot 28
I         7.150000        7.150000        7.150000
O         8.812081       11.859632       13.497178
H         8.561300       12.614575       14.043404
H         7.984869       11.400570       13.286235
O         3.207388        2.737602        4.120008
H         3.929848        2.081381        4.115759
H         3.501947        3.414815        3.507857
O        12.025774        2.425880       12.114355
H        11.778883        2.507503       11.174289
H        11.695032        3.107064       12.696671
O         2.136704        8.361773       10.352232
H         1.674571        7.521960       10.204225
H         2.081241        8.809141        9.454645
O        10.766575        4.532710       -0.836554
H        11.345829        5.111397       -1.356972
H        11.200788        4.445550        0.037607
O        10.818217       12.608372       11.461392
H        10.547167       11.716574       11.755628
H        11.311202       12.487466       10.608086
O         1.069720       10.018174       12.223333
H         0.684409       10.626353       11.454911
H         1.423451        9.292815       11.644109
O         3.391363        4.714601        2.213103
H         4.015472        5.496609        2.207064
H         3.445998        4.255039        1.344938
O         5.338580        0.929025        3.678127
H         5.353352        1.121725        2.747535
H         5.971478        1.551668        4.098071
O        12.974942        2.673030        3.589372
H        13.792061        2.123435        3.343153
H        12.572525        3.201347        2.858236
O         1.002770        5.850592        9.723085
H         1.393730        5.971928        8.848011
H         0.068762        5.545369        9.580940
O        12.615636        8.881196       12.317682
H        11.967191        9.357986       11.728821
H        13.501692        9.306960       12.230882
O         5.886707        5.940176       10.078622
H         5.941905        6.022238        9.138535
H         5.433679        6.778614       10.309766
O         2.802813        5.294638        7.613647
H         2.318949        4.584507        7.101538
H         3.432679        4.806087        8.150575
O         0.655198        8.841762        5.615002
H         1.411700        8.419766        5.196320
H        -0.047548        8.132874        5.715743
O         6.541300        2.917069        5.127052
H         7.432406        2.742842        5.570981
H         6.671706        3.764375        4.726651
O         0.997637       13.512436        5.068216
H         0.762472       14.090405        5.820273
H         0.498152       12.640022        5.107950
O        12.789081        4.946350        9.483997
H        12.605917        3.983810        9.275313
H        12.589170        5.207514       10.440572
O         5.875175       10.307091        1.474837
H         5.207761        9.650886        1.260446
H         5.477385       11.137076        1.271074
O         2.350676       12.109949       13.742085
H         3.156240       12.543981       14.118982
H         2.720589       11.469826       13.142894
O        11.627415       10.808980        3.317582
H        11.347325       10.793667        2.379699
H        11.431293       11.662324        3.784968
O        12.619897        5.805842       12.093955
H        13.344891        5.393349       12.661857
H        12.688761        6.733041       12.302666
O        10.449159        9.801520       10.899986
H        10.269881        9.504319        9.982289
H         9.760538        9.319276       11.406634
O        11.162439        1.296114        5.290456
H        11.598100        1.233539        6.171160
H        11.793575        1.788812        4.698128
O         3.984148        9.499285        5.028727
H         3.981863       10.128791        5.760762
H         3.838277        8.619886        5.360225
O         1.775417        3.275288        6.382794
H         0.949671        3.549601        5.908384
H         2.486267        2.982430        5.744022
O         3.917656        4.000294       12.378137
H         4.030337        4.934048       12.639229
H         3.140465        3.979370       11.819415
O         3.999143        8.461593        1.053757
H         4.010546        7.966829        0.212091
H         3.070776        8.795913        1.092620
O         9.121242       14.472385        0.712057
H         9.094151       14.098217        1.576350
H         9.956872       14.308498        0.256273
O         8.448988        5.984159       11.484677
H         8.878760        5.430171       10.835658
H         7.558715        6.074635       11.097446
O        10.135156        8.859806        8.242652
H        10.504162        7.925913        8.316266
H         9.155880        8.615541        8.164705
O         7.820621       12.522515        7.036966
H         8.108205       13.331465        7.606247
H         7.314379       12.852342        6.236003
O         8.877187       13.732148        3.412097
H         9.525154       13.196686        3.949920
H         7.983062       13.330120        3.633003
O        10.819403        8.377921        0.023465
H        11.679763        8.393415       -0.449371
H        10.779718        9.376045        0.175665
O         9.720401        5.485126        5.803992
H         9.006515        5.484355        6.455370
H         9.240232        5.306494        4.979692
O         8.406836        8.352742        4.017124
H         8.162400        8.109674        4.919268
H         7.859819        9.118113        4.006300
O         6.011628        1.991092       11.459257
H         5.339992        2.713377       11.569495
H         6.573701        2.022409       12.227354
O         9.076553        0.149991       11.051058
H         9.680351       -0.545533       11.245838
H         9.548507        0.997760       11.246603
O         9.229062        4.074517        9.213147
H         9.383829        4.839489        8.660762
H         8.404056        3.674272        8.926276
O        10.788446       10.893169        0.688165
H        11.636610       11.349922        0.395141
H        10.132031       11.193935        0.068124
O         0.884298        1.077003        3.113855
H         0.876056        0.323230        3.723674
H         1.781571        1.428780        3.316817
O         5.428018       10.934124       10.948545
H         5.777639       11.050495       10.069377
H         6.135660       10.724180       11.626909
O         8.871210        8.176551       12.525022
H         9.626820        8.091924       13.128482
H         8.856996        7.400552       11.944324
O        -0.174398        6.915726        0.806432
H        -0.910602        7.095943        1.385334
H         0.268456        7.794131        0.650248
O         1.811023       13.785441        9.190638
H         1.804693       14.200511       10.051398
H         2.750081       13.823003        9.017476
O         8.417905        4.755956        3.560202
H         8.586424        3.897837        3.116474
H         7.980756        5.397270        2.972600
O        11.618788       14.355525       13.497445
H        11.423211       13.746351       12.764212
H        11.916787       15.171652       13.063250
O         6.532851       12.896568        4.575247
H         6.042028       13.632543        4.184075
H         6.350260       11.933571        4.406274
O        13.181274       12.068301       -0.318176
H        13.909184       11.783993        0.304795
H        13.127406       13.049491       -0.164802
O         0.873111       11.596235        1.699286
H         1.609869       12.182000        1.643481
H         0.625390       11.598497        2.641969
O         6.868892       10.023588       13.094200
H         7.501648        9.305356       12.976834
H         6.401597       10.077152       13.925260
O        12.428852        0.637042        7.594104
H        12.405890       -0.271872        8.051228
H        13.418325        0.843277        7.602783
O         5.237144        2.068327        7.409735
H         5.445645        2.387173        6.539168
H         4.961176        2.750317        8.017273
O         4.542068        6.728785       13.329014
H         5.488844        6.627565       13.510569
H         4.436419        7.324406       12.590364
O        14.981321       13.615597       11.832453
H        14.110654       13.248992       11.843395
H        15.632722       13.245103       12.492368
O         7.158974        6.741636        2.318824
H         6.337205        6.764967        2.904542
H         7.788692        7.418983        2.691484
O        11.591398        6.828341        2.128782
H        11.112617        7.230408        1.449668
H        11.499580        7.424966        2.918015
O        11.225208       13.045617        4.755630
H        11.085613       12.597761        5.635638
H        11.198842       14.074482        4.803396
O         1.325678        9.133622       14.842962
H         1.291862        9.596623       13.996960
H         1.149793        9.834881       15.522175
O        11.164543        8.351224        4.231693
H        10.232514        8.258524        4.593463
H        11.321286        9.259839        3.942073
O        12.909757        7.284365        6.014524
H        13.185390        6.429245        5.628004
H        12.224452        7.654021        5.413379
O        14.592513        1.956880       12.180576
H        13.669995        2.250960       12.152622
H        14.636909        0.989368       11.867472
O         8.938004       14.291782        8.458694
H         9.032484       15.260073        8.293924
H         8.776538       14.246023        9.397534
O         7.310734        2.437348        9.068353
H         6.689056        2.228305        8.358923
H         6.768380        2.361394        9.856218
O         4.890054       13.563197       11.000345
H         5.300932       12.681365       11.093979
H         5.378673       14.280300       11.450973
O        10.361694       11.497058        7.010439
H         9.468535       11.784941        7.045301
H        10.240005       10.544480        7.050005
O        -0.198066       11.002559        4.232138
H         0.060245       10.127072        4.538817
H        -1.091197       10.928183        3.898916
O         4.134577       10.880095        7.367684
H         5.043440       10.601470        7.590320
H         4.146924       11.832764        7.530349
O         7.426346        2.003463       13.882717
H         8.077037        1.358291       14.178526
H         7.757647        2.858063       14.163715
O        10.934100        6.488105        8.106752
H        11.439913        6.391608        7.302945
H        11.460475        6.139410        8.824927
O         4.653898        6.831286        3.118081
H         4.174888        6.931726        3.957247
H         4.355025        7.448467        2.436350
O         1.704903        9.770761        8.154624
H         1.316864        9.383483        7.314528
H         2.450014       10.311140        7.940888
O         3.835068        6.897809        5.851374
H         3.367242        6.334001        6.453156
H         4.755183        6.984697        6.228453
O         4.224471        3.860207        9.292008
H         4.777876        4.503543        9.756921
H         3.413813        3.712806        9.849714
O         8.387551        4.376165        0.629735
H         7.783758        5.017669        0.167384
H         9.237718        4.417441        0.163404
O         4.334146       13.814962        8.383496
H         4.647126       13.765255        9.325760
H         4.871139       14.460863        7.960915
O         0.297197       11.288084        9.939302
H         0.805669       12.098528       10.104894
H         0.789293       10.852726        9.231174
O         0.274796        4.896419       13.604125
H         0.361760        5.561714       14.284381
H         0.091395        4.055035       14.106758
O         0.415626        2.259157        0.524427
H         0.436422        1.572075        1.184755
H         0.247061        1.892426       -0.394097
O         3.420409       12.388077        4.095672
H         3.134999       11.421877        4.096357
H         2.658999       12.774629        4.470700
O         1.488734        6.382060        3.317383
H         1.007947        6.657379        2.499070
H         2.162694        5.786169        3.001922
O         9.126129        2.746855        6.273525
H         9.599352        3.514984        6.074646
H         9.578117        2.049128        5.800714
O         9.389794        2.340338        2.922135
H         9.312436        2.127228        2.016747
H         9.225443        1.544094        3.415674
O         4.638480        8.319733       11.047993
H         3.787519        8.329580       10.694292
H         4.939581        9.246662       11.163304
O         6.296633       10.164013        4.093955
H         5.998017       10.095157        3.155774
H         5.497431        9.776651        4.593407
O         7.126281        6.472714       -0.219359
H         7.113498        6.830443        0.699238
H         7.696639        7.064445       -0.735510
O        13.890858        5.104610        5.015544
H        13.551913        4.337945        4.542430
H        14.471748        5.573289        4.436274
O         5.322837        1.060745        0.965454
H         4.512446        1.446474        0.786273
H         5.897663        1.408410        0.326616
O        11.829796       12.438345        9.248549
H        11.109316       12.240245        8.542743
H        12.353546       11.599568        9.323068
O         3.063680        2.483208        0.502494
H         3.399411        2.733698       -0.336881
H         2.122447        2.397689        0.342164
O         4.149283       12.801511        1.428919
H         3.978281       12.724545        2.427312
H         4.647897       13.645952        1.220931
O        11.244954        4.127431        1.833650
H        10.483362        3.722563        2.242953
H        11.203431        5.041852        2.095775
O        11.444389        2.499740        9.349886
H        11.434083        1.779612        8.778908
H        10.626369        2.931912        9.169838
O         0.753475        0.939878        7.164870
H         1.130469        1.838501        7.102119
H         1.205345        0.490674        7.925228
O         6.602475       10.699160        8.463143
H         7.121229       11.374574        7.920771
H         7.072148        9.865275        8.339005
O         1.966073        3.687129       10.661326
H         1.332899        3.102592       11.077384
H         1.489849        4.540763       10.364543
289
iodide-(water)96 snapshot 29
I         7.150000        7.150000        7.150000
O         8.901323       11.869303       13.514359
H         8.795734       12.800556       13.793351
H         8.016590       11.400249       13.441109
O         3.221949        2.542127        4.326847
H         3.925216        1.842602        4.395361
H         3.546108        3.281331        3.824473
O        12.027855        2.415425       12.070907
H        11.689921        2.608657       11.085909
H        11.534685        3.063291       12.659596
O         1.869324        8.138278       10.470087
H         1.371756        7.324008       10.207238
H         1.883587        8.595400        9.613325
O        10.884819        4.305851       -0.845958
H        11.386600        5.032112       -1.234740
H        11.173716        4.227879        0.073923
O        10.729896       12.639422       11.744979
H        10.140508       11.917468       12.012413
H        11.153952       12.533145       10.882955
O         1.192445        9.886676       12.215113
H         0.831128       10.628240       11.673204
H         1.352926        9.126382       11.613163
O         3.372921        4.658340        2.203847
H         4.156128        5.290304        2.199684
H         3.486441        3.988285        1.451444
O         5.359413        1.104010        3.902538
H         5.333260        1.064587        2.890561
H         5.964330        1.698680        4.292398
O        12.964146        2.473309        3.621204
H        13.665851        1.898376        3.221624
H        12.539160        2.977157        2.881552
O        15.255042        5.983643        9.691142
H        15.723042        5.863850        8.893645
H        14.296664        5.803249        9.567825
O        12.674806        8.711427       12.176034
H        12.150496        9.264766       11.575050
H        13.479913        9.233079       12.389363
O         5.800317        5.951245       10.160410
H         6.197762        6.031741        9.305088
H         5.314846        6.805508       10.385627
O         2.722925        5.344109        7.859861
H         2.178858        4.619434        7.392252
H         3.340091        4.775392        8.372286
O         0.771458        8.887144        5.748648
H         1.353619        8.341435        5.203800
H        -0.030594        8.348570        5.858514
O         6.788433        2.906493        5.203522
H         7.649390        2.697609        5.622669
H         6.952766        3.715288        4.773764
O         0.883331       13.547067        5.031826
H         0.723964       13.971359        5.920929
H         0.305670       12.719634        5.006910
O        12.699620        4.973597        9.452472
H        12.389179        4.021525        9.413689
H        12.510378        5.150463       10.355320
O         5.634140       10.416302        1.493006
H         4.905777        9.709365        1.496923
H         5.304727       11.272544        1.274962
O         2.375339       12.031456       13.757006
H         3.320693       11.939315       14.028552
H         2.226238       11.169249       13.419676
O        11.277280       10.697380        3.245200
H        11.009499       10.842419        2.289795
H        10.999078       11.538250        3.638095
O        12.652328        6.076492       11.932014
H        13.272655        5.512932       12.434455
H        12.722329        6.993309       12.118969
O        10.586511        9.633989       10.789719
H        10.307098        9.595407        9.899744
H         9.971512        9.171534       11.365033
O        11.339999        1.253326        5.200122
H        11.744529        0.933057        6.040037
H        11.981620        1.807355        4.722926
O         3.595627        9.537241        4.955445
H         3.784180        9.964633        5.786970
H         3.722073        8.635261        5.226809
O         1.486277        3.224544        6.185466
H         0.879697        3.682579        5.529283
H         2.120439        2.811477        5.611573
O         3.957536        3.937741       12.579316
H         4.194287        4.881193       12.806746
H         3.124392        4.013969       12.043063
O         3.904028        8.402838        1.210184
H         3.904842        7.872271        0.390255
H         2.932276        8.651727        1.239483
O         9.153988       14.319344        0.789081
H         9.056113       13.832904        1.624528
H        10.108446       14.315045        0.579828
O         8.239462        5.725405       11.627237
H         8.808235        5.100049       11.207614
H         7.372871        5.562763       11.213707
O        10.117769        9.008207        8.236195
H        10.487179        8.075167        8.207419
H         9.210818        8.844061        7.865731
O         7.942396       12.651665        6.963107
H         8.188687       13.370918        7.561539
H         7.506633       12.988538        6.133215
O         8.898848       13.805782        3.507366
H         9.599916       13.363443        4.035485
H         8.009848       13.346561        3.660645
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H        11.113131        9.298368        0.208289
O         9.749671        5.501286        5.671140
H         9.337310        6.225442        6.157365
H         9.213902        5.452536        4.857445
O         8.346326        8.508436        4.030938
H         7.960103        7.902639        4.671566
H         7.778284        9.347360        4.157597
O         6.053682        1.840229       11.421391
H         5.337759        2.514501       11.522529
H         6.579980        2.019212       12.210544
O         8.923801        0.383601       11.236439
H         9.567423       -0.366027       11.282528
H         9.508032        1.170737       11.266232
O         9.509170        3.999477        9.317770
H         9.752478        4.884129        8.960335
H         8.640872        3.756751        8.928787
O        11.034236       10.901721        0.580841
H        11.751620       11.390079        0.202678
H        10.213012       11.275617        0.160965
O         0.837342        1.054001        3.198032
H         0.766718        0.385685        3.874566
H         1.682920        1.523839        3.325331
O         5.696093       10.769512       10.928516
H         6.248212       10.773204       10.151560
H         6.098863       10.542044       11.800323
O         8.856821        8.268335       12.669022
H         9.527141        8.068850       13.335773
H         8.773422        7.459446       12.057477
O        -0.269278        7.054429        1.055619
H        -1.199749        7.111048        1.321030
H         0.196435        7.918008        0.985035
O         1.910082       13.778790        9.305574
H         1.953580       13.817778       10.260942
H         2.817470       13.640216        9.088557
O         8.283421        4.870633        3.540377
H         8.591825        4.020456        3.178727
H         8.222387        5.465512        2.791164
O        11.325082       14.400190       13.650718
H        10.970425       13.831683       12.999472
H        11.577011       15.199742       13.125678
O         6.471803       12.949132        4.645483
H         5.861588       13.563940        4.173743
H         6.275915       11.992386        4.571745
O        13.080190       12.252279       -0.153780
H        13.667952       12.104586        0.634877
H        12.864229       13.217702       -0.137297
O         0.739390       11.314036        1.657816
H         1.408898       11.933206        1.347942
H         0.664307       11.457371        2.627066
O         6.903821        9.935768       13.271755
H         7.653881        9.291976       13.145702
H         6.482939        9.897765       14.153537
O        12.463010        0.470531        7.735439
H        12.511025       -0.290395        8.410789
H        13.407435        0.696194        7.645556
O         4.817551        1.923603        7.337513
H         5.231009        2.310990        6.563817
H         4.665590        2.638862        7.947185
O         4.368349        6.696805       13.428237
H         5.371182        6.758078       13.516748
H         4.267159        7.227062       12.600427
O        15.050117       13.391880       11.821230
H        14.288372       12.808200       11.958671
H        15.648013       13.095764       12.584668
O         7.042994        7.025807        2.244902
H         6.193489        7.005283        2.735344
H         7.551779        7.715734        2.771622
O        11.715299        6.754735        2.038512
H        11.259375        7.239641        1.279030
H        11.371042        7.249111        2.869078
O        11.304226       12.801068        4.815361
H        11.170755       12.441883        5.733325
H        11.474608       13.708690        4.961695
O         1.391656        9.106092       14.904583
H         1.300366        9.393785       13.990854
H         1.094299        9.859740       15.413990
O        11.088850        8.268761        4.220598
H        10.100625        8.064831        4.313790
H        11.230392        9.179261        3.950609
O        12.822520        7.323510        6.177573
H        13.243663        6.483441        5.845501
H        12.214374        7.655051        5.476292
O        14.741342        2.007293       12.268856
H        13.867405        2.393292       12.096440
H        14.681665        1.080666       11.852771
O         9.052034        0.338337        8.380972
H         8.501659        1.075088        8.046583
H         8.726468        0.373595        9.341496
O         7.317689        2.543833        9.237812
H         6.724996        2.670146        8.510195
H         6.753210        2.414665       10.011170
O         4.884357       -0.568915       10.936293
H         5.273173       -1.443395       11.005148
H         5.468935        0.121122       11.361710
O        10.412198       11.613019        7.146513
H         9.506856       11.965972        7.153158
H        10.271438       10.660673        7.190726
O        -0.008594       11.248309        4.058073
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H        -0.957313       11.201213        3.945534
O         4.000303       11.049526        7.215635
H         4.854596       10.980046        7.626442
H         3.752978       11.963245        7.081525
O         7.233898        2.046488       13.799767
H         7.944464        1.411843       13.919586
H         7.567888        2.880101       14.247605
O        10.850725        6.286934        8.223098
H        10.769281        5.929682        7.337433
H        11.654574        5.961543        8.613058
O         4.638401        6.895104        3.319804
H         4.189751        6.830774        4.174721
H         4.146619        7.442879        2.690770
O         1.827920        9.719137        8.244374
H         1.583789        9.379115        7.362773
H         2.534204       10.287489        8.070508
O         3.925333        6.948555        5.855654
H         3.454850        6.442441        6.567389
H         4.853948        6.935180        6.172345
O         4.119771        3.899125        9.462802
H         4.691750        4.546771        9.934152
H         3.361223        3.861025        9.978189
O         8.200804        4.363907        0.428679
H         7.607553        5.072483        0.098637
H         9.060590        4.708661        0.142845
O         4.464490       13.498954        8.173500
H         4.848498       13.611607        9.097299
H         4.730843       14.301149        7.757797
O         0.332315       11.478049        9.841800
H         1.016132       12.162318        9.744007
H         0.571188       10.835443        9.201895
O         0.236394        4.757206       13.602465
H         0.401944        5.479472       14.161472
H         0.212359        3.912221       14.149317
O         0.150076        2.202871        0.713596
H         0.221518        1.546580        1.420359
H         0.262830        1.763898       -0.171025
O         3.210855       12.561201        4.062384
H         3.368457       11.670500        4.379754
H         2.373550       12.831419        4.382219
O         1.331108        6.139015        3.197102
H         0.773736        6.388285        2.404728
H         2.118154        5.624322        2.929770
O         9.142682        2.933236        6.183635
H         9.327994        3.876675        6.161724
H         9.931825        2.531287        5.765530
O         9.376193        2.228513        2.746662
H         9.285336        1.661326        1.973082
H         9.203095        1.610455        3.454279
O         4.436529        8.165171       11.173957
H         3.455735        8.225197       10.892401
H         4.861161        9.040452       10.942893
O         6.305121       10.122524        4.116108
H         6.142945       10.390872        3.231090
H         5.571501        9.586259        4.478303
O         6.827728        6.719257       -0.209762
H         7.029554        7.122095        0.678461
H         7.382638        7.200139       -0.829528
O        14.153034        5.111509        4.951847
H        13.531816        4.452119        4.588169
H        14.751624        5.383582        4.153820
O         5.118114        1.032334        1.210983
H         4.295543        1.535390        0.837872
H         5.892845        1.399693        0.752539
O        12.132920       12.309317        9.113477
H        11.595153       12.053579        8.295230
H        12.987615       11.851298        9.295988
O         3.175027        2.806362        0.391069
H         3.476996        3.192706       -0.507997
H         2.263422        2.526034        0.338177
O         4.447320       12.699444        1.206405
H         4.190608       12.565323        2.156006
H         4.739510       13.673632        1.180039
O        11.275680        4.233099        1.856168
H        10.521811        3.762471        2.139103
H        11.370560        5.208096        2.095705
O        11.543379        2.535143        9.470260
H        11.493746        1.849339        8.846484
H        10.659959        3.034939        9.378824
O         0.807267        0.748121        7.061143
H         0.916459        1.718363        6.888125
H         1.361999        0.563897        7.835955
O         6.779792       10.679385        8.402679
H         7.081457       11.315206        7.757343
H         7.010288        9.815653        8.085857
O         1.750841        3.545380       10.755936
H         1.203450        2.966082       11.370446
H         1.288391        4.329715       10.505632
