     560
 i =        0, time =        0.000, E =     26257.4685393187
  O        -0.2449155570        0.0848379490       19.8982070435
  O        -0.0067784592        3.1175865591       20.7851779321
  O        -0.2449237122        6.4816249471       19.8982145500
  O        -0.0067821839        9.5143533548       20.7852169966
  O         3.3359961750        0.0002365411       20.1102397229
  O         3.1768774170        3.1942778978       20.7913052144
  O         3.3359980888        6.3969971993       20.1102404694
  O         3.1768746504        9.5910531841       20.7912566474
  O         6.1022246199        0.0849170532       19.8982497397
  O         6.3404046133        3.1176174772       20.7851588058
  O         6.1022142847        6.4817053381       19.8982588736
  O         6.3404029807        9.5143799796       20.7851989540
  O         9.6832157758        0.0002268904       20.1102540164
  O         9.5240442301        3.1942903793       20.7913249532
  O         9.6832165053        6.3969871480       20.1102545812
  O         9.5240424270        9.5910678418       20.7912777780
 Ir         1.5935468652        3.1902277664       21.9515574691
  O         0.0048396391        3.1966728251       23.1963836082
  O         1.5909434913        1.2048545637       21.9517500725
  O         1.5859413313        5.1713699427       21.9472639162
 Ir        -0.0112341266       -0.0092172228       22.0088983075
 Ir         1.5945672080       -0.0018737851       25.1738439581
  O         0.0106886183       -0.0056938390       23.9614048421
  O         0.0000000000        0.0000000000       26.3967707853
  O         1.5894939083        1.9741757101       25.1589396038
  O         1.5888096632        4.4170968949       25.1589116891
 Ir         0.0007897164        3.1956337845       25.1585343694
  O         0.0000000000        3.1983853927       27.1444253547
 Ir         1.5935797765        9.5869995319       21.9515539343
  O         0.0048403259        9.5934430192       23.1963575191
  O         1.5909115408        7.6016284302       21.9517486950
  O         1.5859126812       11.5681407241       21.9472681481
 Ir        -0.0112334406        6.3875171502       22.0089035373
 Ir         1.5945678686        6.3949005207       25.1738425029
  O         0.0106876773        6.3910873583       23.9614067522
  O         0.0000000000        6.3967707853       26.3967707853
  O         1.5894915256        8.3709481638       25.1589397655
  O         1.5888095636       10.8138648248       25.1589120374
 Ir         0.0007890157        9.5924047585       25.1585228067
  O         0.0000000000        9.5951561780       27.1444253547
 Ir         4.7534747972        3.1811888997       21.9671978335
  O         3.1725153104        3.1964504776       23.2002492774
  O         4.7556930140        1.2085622595       22.0424298371
  O         4.7597102029        5.1484022431       22.0325642257
 Ir         3.1760283715       -0.0180726560       21.9022503780
 Ir         4.7544310570       -0.0037264429       25.1675306807
  O         3.1682422601       -0.0032538760       23.9243482768
  O         3.1736000000        0.0000000000       26.3967707853
  O         4.7590846464        1.9729807325       25.1598698795
  O         4.7590025053        4.4161490507       25.1602606367
 Ir         3.1738146554        3.1954083851       25.1568803041
  O         3.1736000000        3.1983853927       27.1444253547
 Ir         4.7534395858        9.5779591180       21.9671953172
  O         3.1725154871        9.5932298554       23.2002710256
  O         4.7557234566        7.6053334281       22.0424341632
  O         4.7597405030       11.5451708105       22.0325709057
 Ir         3.1760265827        6.3787380373       21.9022519069
 Ir         4.7544310950        6.3930474273       25.1675325709
  O         3.1682455191        6.3934885634       23.9243490279
  O         3.1736000000        6.3967707853       26.3967707853
  O         4.7590869074        8.3697529552       25.1598687220
  O         4.7590010030       10.8129173385       25.1602634167
 Ir         3.1738143855        9.5921759363       25.1568885435
  O         3.1736000000        9.5951561780       27.1444253547
 Ir         7.9407185475        3.1902281287       21.9515669189
  O         6.3520362957        3.1966404191       23.1963961035
  O         7.9381497460        1.2048704083       21.9517085362
  O         7.9331669050        5.1713524753       21.9472621679
 Ir         6.3359941947       -0.0092374792       22.0089142320
 Ir         7.9417662872       -0.0018712200       25.1738116087
  O         6.3578592335       -0.0056964900       23.9614001047
  O         6.3472000000        0.0000000000       26.3967707853
  O         7.9366924504        1.9741727748       25.1589700206
  O         7.9360032735        4.4171030055       25.1589399858
 Ir         6.3479952941        3.1956302831       25.1585350332
  O         6.3472000000        3.1983853927       27.1444253547
 Ir         7.9407520039        9.5869993713       21.9515648698
  O         6.3520365883        9.5934125612       23.1963707261
  O         7.9381197271        7.6016433616       21.9517072059
  O         7.9331370642       11.5681228802       21.9472650929
 Ir         6.3359953812        6.3874977698       22.0089202711
 Ir         7.9417675706        6.3949030489       25.1738098287
  O         6.3578581879        6.3910846847       23.9614026965
  O         6.3472000000        6.3967707853       26.3967707853
  O         7.9366904388        8.3709454865       25.1589699555
  O         7.9360038618       10.8138710853       25.1589405808
 Ir         6.3479949265        9.5924022214       25.1585239419
  O         6.3472000000        9.5951561780       27.1444253547
 Ir        11.1006714136        3.1812024766       21.9671776843
  O         9.5197172845        3.1964505958       23.2002401568
  O        11.1028660875        1.2085766311       22.0424722431
  O        11.1068784464        5.1484340452       22.0325591332
 Ir         9.5232135993       -0.0180530628       21.9022501383
 Ir        11.1016418142       -0.0037290132       25.1675262505
  O         9.5154595955       -0.0032632872       23.9243392951
  O         9.5208000000        0.0000000000       26.3967707853
  O        11.1062761228        1.9729797226       25.1598560296
  O        11.1061870607        4.4161441772       25.1602517986
 Ir         9.5210014040        3.1954073392       25.1568763139
  O         9.5208000000        3.1983853927       27.1444253547
 Ir        11.1006350284        9.5779723116       21.9671768635
  O         9.5197162735        9.5932296397       23.2002645061
  O        11.1028980954        7.6053479674       22.0424754112
  O        11.1069091456       11.5452026115       22.0325682417
 Ir         9.5232135203        6.3787573421       21.9022506861
 Ir        11.1016421538        6.3930449673       25.1675281827
  O         9.5154632029        6.3934795447       23.9243394265
  O         9.5208000000        6.3967707853       26.3967707853
  O        11.1062776807        8.3697517877       25.1598549828
  O        11.1061867505       10.8129126519       25.1602542671
 Ir         9.5210017959        9.5921757646       25.1568859729
  O         9.5208000000        9.5951561780       27.1444253547
 Ir         1.5868000000        3.1983853927       28.3697907664
  O         0.0000000000        3.1983853927       29.5951561780
  O         1.5868000000        1.2253654116       28.3697907664
  O         1.5868000000        5.1714053737       28.3697907664
 Ir         0.0000000000        0.0000000000       28.3697907664
 Ir         1.5868000000        0.0000000000       31.5681761590
  O         0.0000000000        0.0000000000       30.3428107474
  O         0.0000000000        0.0000000000       32.7935415707
  O         1.5868000000        1.9730199810       31.5681761590
  O         1.5868000000        4.4237508043       31.5681761590
 Ir         0.0000000000        3.1983853927       31.5681761590
  O         0.0000000000        3.1983853927       33.5411961400
 Ir         1.5868000000        9.5951561780       28.3697907664
  O         0.0000000000        9.5951561780       29.5951561780
  O         1.5868000000        7.6221361970       28.3697907664
  O         1.5868000000       11.5681761590       28.3697907664
 Ir         0.0000000000        6.3967707853       28.3697907664
 Ir         1.5868000000        6.3967707853       31.5681761590
  O         0.0000000000        6.3967707853       30.3428107474
  O         0.0000000000        6.3967707853       32.7935415707
  O         1.5868000000        8.3697907664       31.5681761590
  O         1.5868000000       10.8205215896       31.5681761590
 Ir         0.0000000000        9.5951561780       31.5681761590
  O         0.0000000000        9.5951561780       33.5411961400
 Ir         4.7604000000        3.1983853927       28.3697907664
  O         3.1736000000        3.1983853927       29.5951561780
  O         4.7604000000        1.2253654116       28.3697907664
  O         4.7604000000        5.1714053737       28.3697907664
 Ir         3.1736000000        0.0000000000       28.3697907664
 Ir         4.7604000000        0.0000000000       31.5681761590
  O         3.1736000000        0.0000000000       30.3428107474
  O         3.1736000000        0.0000000000       32.7935415707
  O         4.7604000000        1.9730199810       31.5681761590
  O         4.7604000000        4.4237508043       31.5681761590
 Ir         3.1736000000        3.1983853927       31.5681761590
  O         3.1736000000        3.1983853927       33.5411961400
 Ir         4.7604000000        9.5951561780       28.3697907664
  O         3.1736000000        9.5951561780       29.5951561780
  O         4.7604000000        7.6221361970       28.3697907664
  O         4.7604000000       11.5681761590       28.3697907664
 Ir         3.1736000000        6.3967707853       28.3697907664
 Ir         4.7604000000        6.3967707853       31.5681761590
  O         3.1736000000        6.3967707853       30.3428107474
  O         3.1736000000        6.3967707853       32.7935415707
  O         4.7604000000        8.3697907664       31.5681761590
  O         4.7604000000       10.8205215896       31.5681761590
 Ir         3.1736000000        9.5951561780       31.5681761590
  O         3.1736000000        9.5951561780       33.5411961400
 Ir         7.9340000000        3.1983853927       28.3697907664
  O         6.3472000000        3.1983853927       29.5951561780
  O         7.9340000000        1.2253654116       28.3697907664
  O         7.9340000000        5.1714053737       28.3697907664
 Ir         6.3472000000        0.0000000000       28.3697907664
 Ir         7.9340000000        0.0000000000       31.5681761590
  O         6.3472000000        0.0000000000       30.3428107474
  O         6.3472000000        0.0000000000       32.7935415707
  O         7.9340000000        1.9730199810       31.5681761590
  O         7.9340000000        4.4237508043       31.5681761590
 Ir         6.3472000000        3.1983853927       31.5681761590
  O         6.3472000000        3.1983853927       33.5411961400
 Ir         7.9340000000        9.5951561780       28.3697907664
  O         6.3472000000        9.5951561780       29.5951561780
  O         7.9340000000        7.6221361970       28.3697907664
  O         7.9340000000       11.5681761590       28.3697907664
 Ir         6.3472000000        6.3967707853       28.3697907664
 Ir         7.9340000000        6.3967707853       31.5681761590
  O         6.3472000000        6.3967707853       30.3428107474
  O         6.3472000000        6.3967707853       32.7935415707
  O         7.9340000000        8.3697907664       31.5681761590
  O         7.9340000000       10.8205215896       31.5681761590
 Ir         6.3472000000        9.5951561780       31.5681761590
  O         6.3472000000        9.5951561780       33.5411961400
 Ir        11.1076000000        3.1983853927       28.3697907664
  O         9.5208000000        3.1983853927       29.5951561780
  O        11.1076000000        1.2253654116       28.3697907664
  O        11.1076000000        5.1714053737       28.3697907664
 Ir         9.5208000000        0.0000000000       28.3697907664
 Ir        11.1076000000        0.0000000000       31.5681761590
  O         9.5208000000        0.0000000000       30.3428107474
  O         9.5208000000        0.0000000000       32.7935415707
  O        11.1076000000        1.9730199810       31.5681761590
  O        11.1076000000        4.4237508043       31.5681761590
 Ir         9.5208000000        3.1983853927       31.5681761590
  O         9.5208000000        3.1983853927       33.5411961400
 Ir        11.1076000000        9.5951561780       28.3697907664
  O         9.5208000000        9.5951561780       29.5951561780
  O        11.1076000000        7.6221361970       28.3697907664
  O        11.1076000000       11.5681761590       28.3697907664
 Ir         9.5208000000        6.3967707853       28.3697907664
 Ir        11.1076000000        6.3967707853       31.5681761590
  O         9.5208000000        6.3967707853       30.3428107474
  O         9.5208000000        6.3967707853       32.7935415707
  O        11.1076000000        8.3697907664       31.5681761590
  O        11.1076000000       10.8205215896       31.5681761590
 Ir         9.5208000000        9.5951561780       31.5681761590
  O         9.5208000000        9.5951561780       33.5411961400
 Ir         1.5868000000        3.1983853927       34.7665615517
  O         0.0000000000        3.1983853927       35.9919269633
  O         1.5868000000        1.2253654116       34.7665615517
  O         1.5868000000        5.1714053737       34.7665615517
 Ir         0.0000000000        0.0000000000       34.7665615517
 Ir         1.5945674313       -0.0018737791       37.9625086762
  O         0.0000000000        0.0000000000       36.7395815327
  O         0.0106887444       -0.0056937392       39.1749477030
  O         1.5894939993        1.9741756756       37.9774129207
  O         1.5888097545        4.4170969167       37.9774405403
 Ir         0.0007898820        3.1956338641       37.9778179925
  O         0.0048396419        3.1966727953       39.9399688424
 Ir         1.5868000000        9.5951561780       34.7665615517
  O         0.0000000000        9.5951561780       35.9919269633
  O         1.5868000000        7.6221361970       34.7665615517
  O         1.5868000000       11.5681761590       34.7665615517
 Ir         0.0000000000        6.3967707853       34.7665615517
 Ir         1.5945679462        6.3949005251       37.9625097774
  O         0.0000000000        6.3967707853       36.7395815327
  O         0.0106877832        6.3910872898       39.1749454721
  O         1.5894915467        8.3709481044       37.9774126444
  O         1.5888096093       10.8138648488       37.9774402888
 Ir         0.0007890806        9.5924047899       37.9778294930
  O         0.0048403549        9.5934429846       39.9399947276
 Ir         4.7604000000        3.1983853927       34.7665615517
  O         3.1736000000        3.1983853927       35.9919269633
  O         4.7604000000        1.2253654116       34.7665615517
  O         4.7604000000        5.1714053737       34.7665615517
 Ir         3.1736000000        0.0000000000       34.7665615517
 Ir         4.7544311724       -0.0037269134       37.9688221357
  O         3.1736000000        0.0000000000       36.7395815327
  O         3.1682422167       -0.0032538344       39.2120043311
  O         4.7590847168        1.9729804090       37.9764826721
  O         4.7590025155        4.4161487818       37.9760915075
 Ir         3.1738146451        3.1954082746       37.9794720077
  O         3.1725151173        3.1964504251       39.9361030089
 Ir         4.7604000000        9.5951561780       34.7665615517
  O         3.1736000000        9.5951561780       35.9919269633
  O         4.7604000000        7.6221361970       34.7665615517
  O         4.7604000000       11.5681761590       34.7665615517
 Ir         3.1736000000        6.3967707853       34.7665615517
 Ir         4.7544311572        6.3930470988       37.9688202002
  O         3.1736000000        6.3967707853       36.7395815327
  O         3.1682453827        6.3934888462       39.2120034773
  O         4.7590869084        8.3697527009       37.9764837977
  O         4.7590010353       10.8129169961       37.9760888167
 Ir         3.1738143054        9.5921758968       37.9794638655
  O         3.1725153727        9.5932296280       39.9360814826
 Ir         7.9340000000        3.1983853927       34.7665615517
  O         6.3472000000        3.1983853927       35.9919269633
  O         7.9340000000        1.2253654116       34.7665615517
  O         7.9340000000        5.1714053737       34.7665615517
 Ir         6.3472000000        0.0000000000       34.7665615517
 Ir         7.9417663378       -0.0018711788       37.9625407017
  O         6.3472000000        0.0000000000       36.7395815327
  O         6.3578595124       -0.0056965273       39.1749526046
  O         7.9366924999        1.9741727926       37.9773825471
  O         7.9360032653        4.4171030374       37.9774122886
 Ir         6.3479953601        3.1956302506       37.9778173366
  O         6.3520361865        3.1966406278       39.9399563722
 Ir         7.9340000000        9.5951561780       34.7665615517
  O         6.3472000000        9.5951561780       35.9919269633
  O         7.9340000000        7.6221361970       34.7665615517
  O         7.9340000000       11.5681761590       34.7665615517
 Ir         6.3472000000        6.3967707853       34.7665615517
 Ir         7.9417676078        6.3949030613       37.9625423471
  O         6.3472000000        6.3967707853       36.7395815327
  O         6.3578584530        6.3910845369       39.1749497244
  O         7.9366905296        8.3709454801       37.9773825979
  O         7.9360039180       10.8138711496       37.9774117581
 Ir         6.3479950250        9.5924021265       37.9778283608
  O         6.3520364367        9.5934127735       39.9399815989
 Ir        11.1076000000        3.1983853927       34.7665615517
  O         9.5208000000        3.1983853927       35.9919269633
  O        11.1076000000        1.2253654116       34.7665615517
  O        11.1076000000        5.1714053737       34.7665615517
 Ir         9.5208000000        0.0000000000       34.7665615517
 Ir        11.1016420621       -0.0037287040       37.9688259129
  O         9.5208000000        0.0000000000       36.7395815327
  O         9.5154594839       -0.0032630883       39.2120131037
  O        11.1062761901        1.9729799836       37.9764964288
  O        11.1061871699        4.4161442606       37.9761003324
 Ir         9.5210013670        3.1954075074       37.9794760466
  O         9.5197171484        3.1964505864       39.9361121941
 Ir        11.1076000000        9.5951561780       34.7665615517
  O         9.5208000000        9.5951561780       35.9919269633
  O        11.1076000000        7.6221361970       34.7665615517
  O        11.1076000000       11.5681761590       34.7665615517
 Ir         9.5208000000        6.3967707853       34.7665615517
 Ir        11.1016421634        6.3930451184       37.9688241824
  O         9.5208000000        6.3967707853       36.7395815327
  O         9.5154629532        6.3934799660       39.2120130073
  O        11.1062776915        8.3697519679       37.9764974543
  O        11.1061868795       10.8129128082       37.9760978206
 Ir         9.5210017934        9.5921759789       37.9794664733
  O         9.5197160962        9.5932295032       39.9360880249
 Ir         1.5935469053        3.1902274976       41.1847948579
  O        -0.0067787076        3.1175868138       42.3511744885
  O         1.5909433658        1.2048544294       41.1846022018
  O         1.5859412852        5.1713694721       41.1890879562
 Ir        -0.0112340293       -0.0092176155       41.1274542651
  O        -0.2449157465        0.0848379017       43.2381453730
 Ir         1.5935795131        9.5869993857       41.1847983711
  O        -0.0067824449        9.5143537578       42.3511357268
  O         1.5909116838        7.6016282515       41.1846035526
  O         1.5859128982       11.5681404628       41.1890838224
 Ir        -0.0112333562        6.3875169855       41.1274489200
  O        -0.2449236808        6.4816246897       43.2381378829
 Ir         4.7534746281        3.1811888622       41.1691543897
  O         3.1768773666        3.1942780759       42.3450473607
  O         4.7556931480        1.2085621355       41.0939225707
  O         4.7597103158        5.1484019008       41.1037878251
 Ir         3.1760284146       -0.0180726766       41.2341023146
  O         3.3359962538        0.0002364161       43.0261130281
 Ir         4.7534397283        9.5779591678       41.1691569669
  O         3.1768745950        9.5910532920       42.3450954827
  O         4.7557233277        7.6053332967       41.0939181407
  O         4.7597403291       11.5451706806       41.1037812040
 Ir         3.1760266569        6.3787375779       41.2341005475
  O         3.3359980429        6.3969971427       43.0261119128
 Ir         7.9407186239        3.1902279424       41.1847854525
  O         6.3404043045        3.1176175161       42.3511935393
  O         7.9381496514        1.2048702645       41.1846435669
  O         7.9331667124        5.1713520968       41.1890897525
 Ir         6.3359942583       -0.0092376921       41.1274384449
  O         6.1022244846        0.0849168651       43.2381027468
 Ir         7.9407518095        9.5869993023       41.1847875273
  O         6.3404027145        9.5143802975       42.3511536985
  O         7.9381199347        7.6016431948       41.1846448705
  O         7.9331371877       11.5681227098       41.1890868414
 Ir         6.3359954399        6.3874978188       41.1274323106
  O         6.1022143246        6.4817049031       43.2380936525
 Ir        11.1006712658        3.1812022863       41.1691746817
  O         9.5240442704        3.1942905588       42.3450275934
  O        11.1028663906        1.2085764386       41.0938801911
  O        11.1068785882        5.1484336235       41.1037929921
 Ir         9.5232137221       -0.0180531331       41.2341021674
  O         9.6832157745        0.0002268459       43.0260982146
 Ir        11.1006351595        9.5779722275       41.1691754305
  O         9.5240425326        9.5910678714       42.3450744266
  O        11.1028980714        7.6053477441       41.0938769965
  O        11.1069090383       11.5452024500       41.1037839766
 Ir         9.5232136329        6.3787567978       41.2341016302
  O         9.6832165275        6.3969871828       43.0260976460
  H        -1.2532909553        0.0312692364       19.7743116573
  H        -0.0010596386        1.0067137705       19.6511328304
  H        -1.2532883618        6.4280367132       19.7743086080
  H        -0.0010553331        7.4034826243       19.6511265784
  H         5.0938673872        0.0312893215       19.7743401482
  H         6.3461359426        1.0066970748       19.6510900063
  H         5.0938697938        6.4280569107       19.7743359384
  H         6.3461391050        7.4034670141       19.6510832096
  H        -1.2532914705        0.0312693805       43.3620406389
  H        -0.0010601487        1.0067138638       43.4852194858
  H        -1.2532887321        6.4280369799       43.3620435870
  H        -0.0010557163        7.4034827390       43.4852255185
  H         5.0938668525        0.0312895670       43.3620123255
  H         6.3461354574        1.0066971297       43.4852625118
  H         5.0938693149        6.4280572003       43.3620163657
  H         6.3461386750        7.4034670535       43.4852690769
  O        -0.1235929709        0.6591357757       17.7528140582
  H        -0.1826116384        0.5569124450       18.7141596684
  H         0.3570798342        1.4916854959       17.6347767232
  O        -0.1235929709        0.6591357757       45.2891663782
  H        -0.1826116384        0.5569124450       46.2505119884
  H         0.3570798342        1.4916854959       45.1711290432
  O        -0.1235929709        7.0559065657       17.7528140582
  H        -0.1826116384        6.9536832350       18.7141596684
  H         0.3570798342        7.8884562859       17.6347767232
  O        -0.1235929709        7.0559065657       45.2891663782
  H        -0.1826116384        6.9536832350       46.2505119884
  H         0.3570798342        7.8884562859       45.1711290432
  O         6.2236070291        0.6591357757       17.7528140582
  H         6.1645883616        0.5569124450       18.7141596684
  H         6.7042798342        1.4916854959       17.6347767232
  O         6.2236070291        0.6591357757       45.2891663782
  H         6.1645883616        0.5569124450       46.2505119884
  H         6.7042798342        1.4916854959       45.1711290432
  O         6.2236070291        7.0559065657       17.7528140582
  H         6.1645883616        6.9536832350       18.7141596684
  H         6.7042798342        7.8884562859       17.6347767232
  O         6.2236070291        7.0559065657       45.2891663782
  H         6.1645883616        6.9536832350       46.2505119884
  H         6.7042798342        7.8884562859       45.1711290432
  O         0.0372933728        4.8755620442       18.5476545700
  H         0.8586836520        4.3623016777       18.5476545700
  H         0.3365974277        5.7967217901       18.5476545700
  O         0.0372933728        4.8755620442       44.5886977500
  H         0.8586836520        4.3623016777       44.5886977500
  H         0.3365974277        5.7967217901       44.5886977500
  O         0.0372933728       11.2723328342       18.5476545700
  H         0.8586836520       10.7590724677       18.5476545700
  H         0.3365974277       12.1934925801       18.5476545700
  O         0.0372933728       11.2723328342       44.5886977500
  H         0.8586836520       10.7590724677       44.5886977500
  H         0.3365974277       12.1934925801       44.5886977500
  O         2.2264140582        2.7983853900       18.5948405118
  H         3.1877596684        2.7983853900       18.7128778468
  H         2.1083767232        2.7983853900       17.6334949016
  O         2.2264140582        2.7983853900       44.6358836918
  H         3.1877596684        2.7983853900       44.7539210268
  H         2.1083767232        2.7983853900       43.6745380816
  O         2.2264140582        9.1951561800       18.5948405118
  H         3.1877596684        9.1951561800       18.7128778468
  H         2.1083767232        9.1951561800       17.6334949016
  O         2.2264140582        9.1951561800       44.6358836918
  H         3.1877596684        9.1951561800       44.7539210268
  H         2.1083767232        9.1951561800       43.6745380816
  O         4.8804690012        2.7983853900       17.4476545700
  H         5.4767780012        3.5616243900       17.4476545700
  H         5.4767780012        2.0351463900       17.4476545700
  O         4.8804690012        2.7983853900       45.6886977500
  H         5.4767780012        3.5616243900       45.6886977500
  H         5.4767780012        2.0351463900       45.6886977500
  O         7.6000140582        2.9983853900       18.2948405118
  H         8.5613596684        2.9983853900       18.4128778468
  H         7.4819767232        2.9983853900       17.3334949016
  O         7.6000140582        2.9983853900       44.9358836918
  H         8.5613596684        2.9983853900       45.0539210268
  H         7.4819767232        2.9983853900       43.9745380816
  O         6.1844933728        4.8755620442       18.5476545700
  H         7.0058836520        4.3623016777       18.5476545700
  H         6.4837974277        5.7967217901       18.5476545700
  O         6.1844933728        4.8755620442       44.5886977500
  H         7.0058836520        4.3623016777       44.5886977500
  H         6.4837974277        5.7967217901       44.5886977500
  O         6.1844933728       11.2723328342       18.5476545700
  H         7.0058836520       10.7590724677       18.5476545700
  H         6.4837974277       12.1934925801       18.5476545700
  O         6.1844933728       11.2723328342       44.5886977500
  H         7.0058836520       10.7590724677       44.5886977500
  H         6.4837974277       12.1934925801       44.5886977500
  O         4.8804690012        9.1951561800       17.4476545700
  H         5.4767780012        9.9583951800       17.4476545700
  H         5.4767780012        8.4319171800       17.4476545700
  O         4.8804690012        9.1951561800       45.6886977500
  H         5.4767780012        9.9583951800       45.6886977500
  H         5.4767780012        8.4319171800       45.6886977500
  O         7.6000140582        9.3951561800       18.5948405118
  H         8.5613596684        9.3951561800       18.7128778468
  H         7.4819767232        9.3951561800       17.6334949016
  O         7.6000140582        9.3951561800       44.6358836918
  H         8.5613596684        9.3951561800       44.7539210268
  H         7.4819767232        9.3951561800       43.6745380816
  O         9.9540690012        3.2983853900       18.5476545700
  H        10.5503780012        4.0616243900       18.5476545700
  H        10.5503780012        2.5351463900       18.5476545700
  O         9.9540690012        3.2983853900       44.5886977500
  H        10.5503780012        4.0616243900       44.5886977500
  H        10.5503780012        2.5351463900       44.5886977500
  O         9.9540690012        9.6951561800       18.5476545700
  H        10.5503780012       10.4583951800       18.5476545700
  H        10.5503780012        8.9319171800       18.5476545700
  O         9.9540690012        9.6951561800       44.5886977500
  H        10.5503780012       10.4583951800       44.5886977500
  H        10.5503780012        8.9319171800       44.5886977500
  O         0.3764070291        0.2591357757       14.7528140582
  H         0.3173883616        0.1569124450       15.7141596684
  H         0.8570798342        1.0916854959       14.6347767232
  O         0.3764070291        0.2591357757       48.2891663782
  H         0.3173883616        0.1569124450       49.2505119884
  H         0.8570798342        1.0916854959       48.1711290432
  O         0.3764070291        6.6559065657       14.7528140582
  H         0.3173883616        6.5536832350       15.7141596684
  H         0.8570798342        7.4884562859       14.6347767232
  O         0.3764070291        6.6559065657       48.2891663782
  H         0.3173883616        6.5536832350       49.2505119884
  H         0.8570798342        7.4884562859       48.1711290432
  O         6.7236070291        0.2591357757       14.7528140582
  H         6.6645883616        0.1569124450       15.7141596684
  H         7.2042798342        1.0916854959       14.6347767232
  O         6.7236070291        0.2591357757       48.2891663782
  H         6.6645883616        0.1569124450       49.2505119884
  H         7.2042798342        1.0916854959       48.1711290432
  O         6.7236070291        6.6559065657       14.7528140582
  H         6.6645883616        6.5536832350       15.7141596684
  H         7.2042798342        7.4884562859       14.6347767232
  O         6.7236070291        6.6559065657       48.2891663782
  H         6.6645883616        6.5536832350       49.2505119884
  H         7.2042798342        7.4884562859       48.1711290432
  O         0.5372933728        4.5755620442       15.5476545700
  H         1.3586836520        4.0623016777       15.5476545700
  H         0.8365974277        5.4967217901       15.5476545700
  O         0.5372933728        4.5755620442       47.5886977500
  H         1.3586836520        4.0623016777       47.5886977500
  H         0.8365974277        5.4967217901       47.5886977500
  O         0.5372933728       10.9723328342       15.5476545700
  H         1.3586836520       10.4590724677       15.5476545700
  H         0.8365974277       11.8934925801       15.5476545700
  O         0.5372933728       10.9723328342       47.5886977500
  H         1.3586836520       10.4590724677       47.5886977500
  H         0.8365974277       11.8934925801       47.5886977500
  O         2.7068690012        2.4983853900       15.5476545700
  H         3.3031780012        2.4983853900       16.3108935700
  H         3.3031780012        2.4983853900       14.7844155700
  O         2.7068690012        2.4983853900       47.5886977500
  H         3.3031780012        2.4983853900       48.3519367500
  H         3.3031780012        2.4983853900       46.8254587500
  O         2.7068690012        8.8951561800       15.5476545700
  H         3.3031780012        8.8951561800       16.3108935700
  H         3.3031780012        8.8951561800       14.7844155700
  O         2.7068690012        8.8951561800       47.5886977500
  H         3.3031780012        8.8951561800       48.3519367500
  H         3.3031780012        8.8951561800       46.8254587500
  O         5.3804690012        2.4983853900       15.2476545700
  H         5.9767780012        3.2616243900       15.2476545700
  H         5.9767780012        1.7351463900       15.2476545700
  O         5.3804690012        2.4983853900       47.8886977500
  H         5.9767780012        3.2616243900       47.8886977500
  H         5.9767780012        1.7351463900       47.8886977500
  O         8.1000140582        2.6983853900       15.5948405118
  H         9.0613596684        2.6983853900       15.7128778468
  H         7.9819767232        2.6983853900       14.6334949016
  O         8.1000140582        2.6983853900       47.6358836918
  H         9.0613596684        2.6983853900       47.7539210268
  H         7.9819767232        2.6983853900       46.6745380816
  O         6.6844933728        4.5755620442       15.5476545700
  H         7.5058836520        4.0623016777       15.5476545700
  H         6.9837974277        5.4967217901       15.5476545700
  O         6.6844933728        4.5755620442       47.5886977500
  H         7.5058836520        4.0623016777       47.5886977500
  H         6.9837974277        5.4967217901       47.5886977500
  O         5.3804690012        8.8951561800       15.2476545700
  H         5.9767780012        9.6583951800       15.2476545700
  H         5.9767780012        8.1319171800       15.2476545700
  O         5.3804690012        8.8951561800       47.8886977500
  H         5.9767780012        9.6583951800       47.8886977500
  H         5.9767780012        8.1319171800       47.8886977500
  O         8.1000140582        9.0951561800       15.5948405118
  H         9.0613596684        9.0951561800       15.7128778468
  H         7.9819767232        9.0951561800       14.6334949016
  O         8.1000140582        9.0951561800       47.6358836918
  H         9.0613596684        9.0951561800       47.7539210268
  H         7.9819767232        9.0951561800       46.6745380816
  O         6.6844933728       10.9723328342       15.5476545700
  H         7.5058836520       10.4590724677       15.5476545700
  H         6.9837974277       11.8934925801       15.5476545700
  O         6.6844933728       10.9723328342       47.5886977500
  H         7.5058836520       10.4590724677       47.5886977500
  H         6.9837974277       11.8934925801       47.5886977500
  O        10.4540690012        2.9983853900       15.5476545700
  H        11.0503780012        3.7616243900       15.5476545700
  H        11.0503780012        2.2351463900       15.5476545700
  O        10.4540690012        2.9983853900       47.5886977500
  H        11.0503780012        3.7616243900       47.5886977500
  H        11.0503780012        2.2351463900       47.5886977500
  O        10.4540690012        9.3951561800       15.5476545700
  H        11.0503780012       10.1583951800       15.5476545700
  H        11.0503780012        8.6319171800       15.5476545700
  O        10.4540690012        9.3951561800       47.5886977500
  H        11.0503780012       10.1583951800       47.5886977500
  H        11.0503780012        8.6319171800       47.5886977500
     560
 i =        1, time =        0.500, E =     22856.3247856190
  O        -0.2469500691        0.0844726860       19.9001644191
  O        -0.0075965746        3.1166431868       20.7846731934
  O        -0.2463583894        6.4798031590       19.9033001148
  O        -0.0098495938        9.5160789074       20.7895832861
  O         3.3345451640        0.0009218267       20.1119383704
  O         3.1755114213        3.1973721405       20.7917615154
  O         3.3346641089        6.3990204823       20.1073395190
  O         3.1745428724        9.5896424985       20.7892223548
  O         6.1044015122        0.0831591299       19.8986101292
  O         6.3449191037        3.1163131147       20.7846426285
  O         6.1058920894        6.4805938590       19.9006292043
  O         6.3398350922        9.5172593382       20.7856511167
  O         9.6842663854       -0.0022673990       20.1090253689
  O         9.5237265653        3.1963776241       20.7915214540
  O         9.6873328250        6.3972590984       20.1147670303
  O         9.5255311892        9.5919222100       20.7915797376
 Ir         1.5926924314        3.1909745631       21.9517098199
  O         0.0058375923        3.1976165250       23.1980489988
  O         1.5910991190        1.2045263888       21.9507110478
  O         1.5879857895        5.1725655264       21.9489218615
 Ir        -0.0112742009       -0.0079202838       22.0085542400
 Ir         1.5946338940       -0.0021325508       25.1751575540
  O         0.0108283622       -0.0068266340       23.9557980202
  O        -0.0004719912        0.0004208564       26.3949316350
  O         1.5913284075        1.9729016925       25.1625676608
  O         1.5910755528        4.4200655779       25.1604717336
 Ir        -0.0001258614        3.1959825068       25.1591488858
  O         0.0002106901        3.1985667045       27.1412374092
 Ir         1.5934911331        9.5875134540       21.9511112342
  O         0.0050156275        9.5928126114       23.1965762098
  O         1.5937723957        7.6038200113       21.9506542448
  O         1.5873022435       11.5705401935       21.9520724393
 Ir        -0.0104966313        6.3883566840       22.0094767979
 Ir         1.5940356108        6.3945348320       25.1754169304
  O         0.0122936276        6.3898043078       23.9591109802
  O        -0.0022943223        6.3972731980       26.3935009662
  O         1.5913707892        8.3701217826       25.1583457985
  O         1.5927574743       10.8152308852       25.1593822454
 Ir         0.0006304599        9.5925068159       25.1579920511
  O        -0.0000480433        9.5956417481       27.1452444876
 Ir         4.7536485916        3.1802349326       21.9672298617
  O         3.1703074847        3.1953390336       23.1994585598
  O         4.7548092008        1.2077628532       22.0434307111
  O         4.7584749747        5.1483385220       22.0293269485
 Ir         3.1750666516       -0.0181233527       21.9024362151
 Ir         4.7541987104       -0.0043394764       25.1683057130
  O         3.1688892189       -0.0076399534       23.9257864322
  O         3.1768795884        0.0000331618       26.3938836239
  O         4.7586608461        1.9722241358       25.1616758578
  O         4.7580543213        4.4169666914       25.1619167436
 Ir         3.1738470188        3.1954162456       25.1579851192
  O         3.1714986120        3.2009522822       27.1459909427
 Ir         4.7548373596        9.5787136112       21.9675879501
  O         3.1728519438        9.5938776040       23.1973172881
  O         4.7552314447        7.6018120767       22.0410564696
  O         4.7578162329       11.5449218516       22.0355863708
 Ir         3.1759635482        6.3784789980       21.9037256103
 Ir         4.7542279068        6.3939636534       25.1680654061
  O         3.1680610047        6.3966027600       23.9254349951
  O         3.1727114383        6.3960880708       26.3961400276
  O         4.7607014075        8.3722346573       25.1613416322
  O         4.7567608557       10.8134022727       25.1602747630
 Ir         3.1739910673        9.5920630640       25.1579106041
  O         3.1719424686        9.5970288831       27.1428072397
 Ir         7.9414227607        3.1894090176       21.9519873747
  O         6.3503640014        3.1995798406       23.1951911030
  O         7.9399442874        1.2076443184       21.9547476119
  O         7.9348783911        5.1749145739       21.9487330663
 Ir         6.3362501738       -0.0091346641       22.0098919075
 Ir         7.9420808973       -0.0033374599       25.1746581225
  O         6.3600283535       -0.0008212960       23.9615989706
  O         6.3453205263       -0.0010959362       26.3985361226
  O         7.9330300286        1.9756389238       25.1579647143
  O         7.9392140255        4.4154678402       25.1574920959
 Ir         6.3477227278        3.1953710592       25.1584329998
  O         6.3433508527        3.1976447066       27.1427178582
 Ir         7.9399568138        9.5882649267       21.9515357861
  O         6.3523487154        9.5904057925       23.1975669799
  O         7.9375985755        7.5992382712       21.9524582020
  O         7.9377080974       11.5670963832       21.9465148086
 Ir         6.3366361738        6.3887791780       22.0080632070
 Ir         7.9421497573        6.3943572738       25.1741053037
  O         6.3541990726        6.3911122222       23.9604348646
  O         6.3498476056        6.3987147287       26.3949769560
  O         7.9359635928        8.3699199940       25.1585119227
  O         7.9371994727       10.8161391072       25.1590693030
 Ir         6.3490840810        9.5924208212       25.1594352279
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 Ir        11.1015375553        3.1805790025       21.9673568617
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 Ir         9.5233799353       -0.0192898342       21.9023881714
 Ir        11.1022227038       -0.0043333172       25.1672622007
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 Ir         9.5215273740        3.1954352892       25.1572585521
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 Ir        11.1002752587        9.5778200941       21.9681989228
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 Ir         9.5239525159        6.3788532312       21.9015442832
 Ir        11.1021335302        6.3940309719       25.1685314525
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 Ir         9.5203250547        9.5919825775       25.1581554810
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 Ir         1.5864212092        3.1984013667       28.3704635623
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 Ir        -0.0006199826       -0.0002274330       28.3706680660
 Ir         1.5873670247        0.0001428345       31.5686225089
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 Ir        -0.0005828540        3.1982975221       31.5689345121
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 Ir         1.5870083620        9.5948935568       28.3709491110
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 Ir        -0.0008911188        6.3961867257       28.3699231933
 Ir         1.5861276062        6.3972727652       31.5679751769
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 Ir         4.7608849890        3.1983900038       28.3705629400
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 Ir         3.1737982558        0.0012937381       28.3700690200
 Ir         4.7607616489       -0.0003074845       31.5697037822
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 Ir         3.1737604942        3.1986314659       31.5676529146
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 Ir         4.7602311928        9.5958875252       28.3702887819
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 Ir         3.1730574395        6.3966774109       28.3694900267
 Ir         4.7596158823        6.3965216508       31.5683132965
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 Ir         3.1720872721        9.5950863777       31.5689806885
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 Ir         7.9341670625        3.1989526647       28.3698384815
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 Ir         6.3471994822       -0.0006783868       28.3694524846
 Ir         7.9334580855       -0.0008988219       31.5693700236
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 Ir         6.3469789884        3.1977203383       31.5677223734
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 Ir         7.9358517436        9.5952014958       28.3700888982
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 Ir         6.3474856586        6.3976677855       28.3702876955
 Ir         7.9347834747        6.3968842253       31.5681766418
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 Ir         6.3473829224        9.5950692351       31.5676289770
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 Ir        11.1080413011        3.1981128193       28.3696565912
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 Ir         9.5213318574        0.0002049372       28.3700598835
 Ir        11.1079332936        0.0006781395       31.5694688464
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 Ir         9.5211396938        3.1994582157       31.5684361392
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 Ir        11.1080876528        9.5948144350       28.3702247678
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 Ir         9.5199833351        6.3961099234       28.3707635069
 Ir        11.1075264344        6.3978996219       31.5679053409
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 Ir         9.5205125119        9.5954679134       31.5686152468
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 Ir         1.5867311091        3.1977867952       34.7681981136
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 Ir         0.0001320077       -0.0002458132       34.7668225550
 Ir         1.5940703751       -0.0015659682       37.9631259999
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 Ir         0.0016539195        3.1957772369       37.9782367688
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 Ir         1.5866284397        9.5944058863       34.7665800769
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 Ir         0.0000320004        6.3972971563       34.7675918695
 Ir         1.5941821907        6.3954768882       37.9630806054
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 Ir         0.0004549785        9.5919894325       37.9782480757
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 Ir         4.7609191453        3.1983406913       34.7673237287
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 Ir         3.1732755819        0.0008695284       34.7676567930
 Ir         4.7545559100       -0.0042489003       37.9705405971
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 Ir         3.1737556564        3.1956914431       37.9793772801
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 Ir         4.7611373253        9.5952697190       34.7670407955
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 Ir         3.1724549661        6.3960562896       34.7673617038
 Ir         4.7534830356        6.3932668219       37.9688642950
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 Ir         3.1747601074        9.5924976360       37.9799872710
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 Ir         7.9344453814        3.1996711990       34.7671305714
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 Ir         6.3476601892        0.0002032018       34.7668217560
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 Ir         6.3492494981        3.1954065012       37.9777457045
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 Ir         7.9334786387        9.5951543021       34.7670036757
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 Ir        11.1074383361        3.1990466126       34.7664275536
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 Ir         9.5217159498       -0.0001638367       34.7668046962
 Ir        11.1012587134       -0.0039481183       37.9686035963
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 Ir        11.1080689425        9.5962157330       34.7660909603
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 Ir         9.5208862808        6.3970833876       34.7667731136
 Ir        11.1025185521        6.3933109655       37.9687958876
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 Ir         9.5219973879        9.5921829163       37.9804897833
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 Ir         1.5926955343        3.1904889915       41.1852023595
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 Ir        -0.0118038145       -0.0106433921       41.1281382204
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 Ir         1.5933440770        9.5866970895       41.1852593247
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 Ir        -0.0109770944        6.3873232927       41.1284500721
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 Ir         4.7532485897        3.1813736215       41.1706983746
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 Ir         3.1761737251       -0.0188844154       41.2346548910
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 Ir         4.7540245150        9.5778925488       41.1700533373
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 Ir         3.1762633917        6.3791943587       41.2340830964
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 Ir         7.9418411829        3.1911918717       41.1853094821
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 Ir         6.3358373953       -0.0095948764       41.1287958311
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 Ir         7.9405947039        9.5870686453       41.1850897235
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 Ir         6.3358236735        6.3884576297       41.1279913098
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 Ir        11.1011885192        3.1817437854       41.1701423013
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 Ir         9.5239345455       -0.0179242389       41.2346327002
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 Ir        11.1000080185        9.5784467650       41.1698187820
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 Ir         9.5234314515        6.3794049182       41.2353134104
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