3
H2O; E=-76.448402432, H=-76.423000000, G=-76.445066000
8        0.000000000      0.117354000      0.000000000
1        0.756815000     -0.469414000      0.000000000
1       -0.756815000     -0.469414000      0.000000000
6
(H2O)2; E=-152.903858325, H=-152.850531000, G=-152.883507000
8        1.485419000      0.002894000     -0.116987000
1        1.800009000     -0.019703000      0.786127000
1        0.519032000      0.001647000     -0.043034000
1       -1.748427000     -0.754975000     -0.325497000
8       -1.337860000     -0.002030000      0.101633000
1       -1.751082000      0.766114000     -0.294764000
4
H2O2;E=-151.577876122, H=-151.546560000, G=-151.572942000
8       -0.703549000      0.104196000     -0.066940000
8        0.703551000     -0.104197000     -0.066937000
1       -1.009500000     -0.580943000      0.535509000
1        1.009481000      0.580953000      0.535502000
8
(H2O2)2 linear; E=-303.162524935, H=-303.097518000, G=-303.138152000
8       -2.160862000      0.387520000      0.177023000
8       -1.322437000     -0.664599000     -0.290512000
1       -2.276365000      0.158608000      1.103951000
1       -0.446587000     -0.240890000     -0.279004000
8        1.191232000      0.598831000     -0.161670000
8        2.111023000     -0.426975000      0.185635000
1        1.548687000      0.929330000     -0.992584000
1        2.622613000     -0.005272000      0.883832000
8
(H2O2)2 cyclicE=-303.165651639, H=-303.100336000, G=-303.137485000
8       -1.347818000      0.691626000     -0.114833000
8       -1.485196000     -0.723445000     -0.005641000
1       -1.691026000      0.996225000      0.731547000
1       -0.558894000     -0.988591000      0.120173000
8        1.349009000     -0.691510000      0.116107000
8        1.484305000      0.723660000      0.003921000
1        1.690667000     -0.997122000     -0.730528000
1        0.556847000      0.986831000     -0.117622000
7
H2O2*H2O Hp-Ow; E=-228.035516173, H=-227.976274000, G=-228.012844000
8        1.480252000     -0.498927000     -0.105908000
8        0.754563000      0.722792000     -0.003061000
1        1.737862000     -0.660271000      0.806321000
1       -0.171160000      0.409018000      0.000031000
8       -1.842813000     -0.208884000      0.019390000
1       -2.387048000      0.175720000      0.707976000
1       -2.315669000     -0.044314000     -0.797694000
7
H2O*H2O2 Hw-Op;W-PE=-228.031431893, H=-227.972358000, G=-228.010334000
1       -2.324073000     -0.425397000      0.765347000
8       -2.078478000     -0.115815000     -0.106035000
1       -1.152612000      0.145495000     -0.022194000
8        0.705385000      0.635261000      0.132707000
8        1.417094000     -0.568486000     -0.120439000
1        1.032499000      1.220314000     -0.558569000
1        2.092178000     -0.548101000      0.565557000
9
Me2O; E=-155.043884490, H=-154.958519000, G=-154.989166000
8       -0.000001000     -0.589642000     -0.000007000
6       -1.166484000      0.194883000      0.000000000
1       -2.020643000     -0.479477000     -0.000265000
1       -1.215952000      0.834591000     -0.889026000
1       -1.216164000      0.834162000      0.889317000
6        1.166484000      0.194882000     -0.000001000
1        2.020639000     -0.479484000      0.000043000
1        1.216030000      0.834381000      0.889166000
1        1.216101000      0.834374000     -0.889175000
13
H2O2*Me2O; E=-306.632035586, H=-306.512843000, G=-306.557273000
8       -2.379844000      0.281862000     -0.327434000
8       -1.677131000     -0.758617000      0.347314000
1       -2.572626000      0.894152000      0.388541000
1       -0.747474000     -0.536579000      0.134594000
8        0.871956000     -0.014898000     -0.286281000
6        1.922743000     -0.927065000     -0.042958000
1        1.603493000     -1.899450000     -0.410670000
1        2.141340000     -0.997240000      1.027034000
1        2.829454000     -0.619673000     -0.571630000
6        1.165365000      1.291514000      0.164683000
1        0.300915000      1.913661000     -0.055444000
1        2.041540000      1.690740000     -0.353996000
1        1.354859000      1.300919000      1.242430000
22
H2O2*2(Me2O); E=-461.687463034, H=-461.480271000, G=-461.539227000
8       -0.336268000     -2.079907000     -0.540987000
8        0.536506000     -2.020534000      0.587741000
1       -0.957549000     -1.353024000     -0.345283000
1        1.135653000     -1.292152000      0.333299000
8        2.001037000      0.146306000     -0.259661000
6        2.503070000      1.020805000      0.728599000
1        2.987707000      0.413159000      1.489250000
1        1.695173000      1.598842000      1.188130000
1        3.233040000      1.712236000      0.298000000
6        1.338320000      0.826936000     -1.304915000
1        0.969547000      0.077155000     -2.000111000
1        2.025329000      1.502937000     -1.822084000
1        0.492876000      1.406242000     -0.920461000
8       -1.879629000      0.073930000      0.168520000
6       -2.624736000      0.868323000     -0.727532000
6       -1.480236000      0.772005000      1.327553000
1       -2.876849000      0.248555000     -1.584836000
1       -2.040723000      1.730917000     -1.064450000
1       -3.544685000      1.226324000     -0.255947000
1       -0.868912000      0.095734000      1.920057000
1       -2.350670000      1.088144000      1.910079000
1       -0.891616000      1.658159000      1.067227000
12
H2O*Me2O; E=-231.500409575, H=-231.387068000, G=-231.428411000
8       -2.363859000      0.000030000     -0.042463000
1       -2.497359000      0.003841000      0.904874000
1       -1.400047000      0.000261000     -0.156583000
8        0.416682000      0.000044000     -0.379915000
6        1.029874000     -1.174718000      0.105854000
1        0.487337000     -2.022173000     -0.307052000
1        0.988467000     -1.216756000      1.199046000
1        2.075979000     -1.226006000     -0.210610000
6        1.031184000      1.174258000      0.105621000
1        0.488980000      2.022194000     -0.306717000
1        2.077085000      1.224727000     -0.211629000
1        0.990620000      1.216081000      1.198846000
21
H2O*2(Me2O); E=-386.553245324, H=-386.351906000, G=-386.407487000
8       -0.227989000     -2.085284000     -0.448848000
1        0.516378000     -1.470916000     -0.377424000
1       -0.992768000     -1.543469000     -0.212004000
8       -2.176321000     -0.136000000      0.274574000
6       -2.309586000      0.688721000     -0.862959000
1       -2.828566000      0.114041000     -1.626682000
1       -1.328896000      0.992440000     -1.244584000
1       -2.889550000      1.586418000     -0.628214000
6       -1.499854000      0.513523000      1.329136000
1       -1.440764000     -0.184474000      2.161202000
1       -2.038869000      1.411449000      1.645679000
1       -0.485985000      0.796978000      1.026220000
8        1.845256000     -0.182182000     -0.228738000
6        2.467908000      0.085139000      1.007354000
6        1.797192000      0.943547000     -1.075220000
1        2.435821000     -0.829442000      1.595057000
1        1.943720000      0.879930000      1.548752000
1        3.509825000      0.386672000      0.861946000
1        1.288931000      0.644542000     -1.989481000
1        2.805235000      1.292773000     -1.319154000
1        1.243959000      1.765210000     -0.607072000
9
imidazole; E=-226.240046783, H=-226.163100000, G=-226.193899000
7        0.136252000     -1.219216000     -0.000110000
6        1.135450000     -0.275780000      0.000099000
6       -0.983730000     -0.535880000      0.000046000
7       -0.753039000      0.794040000     -0.000028000
1       -1.451404000      1.515900000      0.000206000
6        0.602114000      0.979237000     -0.000019000
1        1.048081000      1.957391000     -0.000254000
1       -1.978790000     -0.949537000      0.000087000
1        2.176621000     -0.552989000      0.000166000
12
H2O*imidazole; E=-302.698941184, H=-302.594269000, G=-302.635110000
8        3.182039000      0.000053000     -0.082040000
1        3.448860000     -0.043123000      0.835438000
1        2.203415000      0.006702000     -0.058418000
7        0.356702000      0.016672000     -0.034779000
6       -0.477974000      1.107135000     -0.011803000
6       -0.429204000     -1.034120000     -0.015845000
7       -1.725405000     -0.670415000      0.017902000
1       -2.511981000     -1.294989000      0.037470000
6       -1.776498000      0.696977000      0.020935000
1       -2.705611000      1.236709000      0.045549000
1       -0.111958000     -2.063347000     -0.025143000
1       -0.096055000      2.113871000     -0.020162000
13
H2O2*imidazole; E=-377.832055012, H=-377.721587000, G=-377.765505000
8        3.034435000     -0.101539000      0.667313000
8        2.530600000     -0.009333000     -0.663516000
1        3.236451000      0.815210000      0.873524000
1        1.549276000     -0.013180000     -0.511969000
7       -0.170381000      0.000337000     -0.232499000
6       -0.975323000      1.103963000     -0.090466000
6       -0.956034000     -1.040358000     -0.080874000
7       -2.224538000     -0.656501000      0.150973000
1       -3.006931000     -1.268823000      0.299917000
6       -2.256983000      0.711635000      0.148664000
1       -3.163865000      1.264557000      0.312387000
1       -0.655722000     -2.073343000     -0.129061000
1       -0.585009000      2.104254000     -0.168434000
15
Et2O; E=-233.687121385, H=-233.542295000, G=-233.580196000
1       -2.377860000     -1.040689000     -0.884842000
8        0.000000000     -0.268390000     -0.000205000
6        1.175431000      0.511500000      0.000163000
6        2.377432000     -0.403975000     -0.000004000
1        1.188167000      1.162364000      0.884117000
1        1.188355000      1.162889000     -0.883403000
1        2.377983000     -1.040122000     -0.885387000
1        3.295216000      0.184016000      0.000332000
1        2.377752000     -1.040737000      0.884936000
6       -1.175431000      0.511501000     -0.000142000
6       -2.377431000     -0.403976000      0.000135000
1       -1.188380000      1.162499000     -0.883996000
1       -1.188147000      1.162754000      0.883525000
1       -2.377872000     -1.040159000      0.885493000
1       -3.295218000      0.184008000     -0.000038000
19
H2O2*Et2O; E=-385.276816489, H=-385.097915000, G=-385.147625000
8       -2.187539000     -1.369959000     -0.508455000
8       -1.419163000     -1.334220000      0.690511000
1       -2.877843000     -0.724979000     -0.328158000
1       -0.685901000     -0.734880000      0.441990000
1       -1.496032000      1.717810000     -1.019967000
8        0.576129000      0.376134000     -0.076462000
6        1.939672000      0.001630000      0.026354000
6        2.057827000     -1.493610000     -0.148669000
1        2.329308000      0.311792000      1.002437000
1        2.513177000      0.528793000     -0.743803000
1        1.666981000     -1.800710000     -1.118778000
1        3.104640000     -1.790107000     -0.090219000
1        1.508931000     -2.022210000      0.630818000
6        0.362489000      1.770676000      0.064234000
6       -1.114563000      2.060878000     -0.058155000
1        0.926832000      2.297950000     -0.712540000
1        0.744911000      2.101354000      1.036409000
1       -1.675148000      1.568290000      0.736841000
1       -1.287819000      3.133816000      0.017644000
5
InCl4; E=-2031.451254860, H=-2031.438166000, G=-2031.483936000
49       0.000953000     -0.000102000     -0.001161000
17       0.502581000     -2.076451000      1.037529000
17       1.953265000      0.850104000     -1.053301000
17      -1.707499000     -0.318306000     -1.620960000
17      -0.751094000      1.544947000      1.640077000
9
H2O2*InCl4 h-bonded; E=-2183.037787890, H=-2182.991297000, G=-2183.048178000
8       -3.103968000      0.723156000     -0.078856000
8       -3.512498000     -0.634273000      0.046096000
1       -2.591492000      0.857285000      0.731312000
1       -2.784064000     -1.103760000     -0.388026000
17      -0.669454000     -1.750867000     -1.116896000
49       0.507579000      0.003981000     -0.005664000
17       0.549943000      1.926853000     -1.385074000
17      -0.620770000      0.510337000      2.035271000
17       2.707099000     -0.725127000      0.478249000
9
H2O2*InCl4 In-O; E=-2183.032161500, H=-2182.985713000, G=-2183.043299000
8        3.336894000     -0.345857000      0.238996000
8        2.384395000      0.530951000     -0.344437000
1        3.939665000     -0.493091000     -0.496898000
1        2.589451000      1.376468000      0.070021000
49      -0.315957000     -0.008228000     -0.004507000
17      -2.712812000     -0.311026000      0.137098000
17       0.327658000     -1.778932000     -1.454212000
17      -0.148476000      2.213276000     -0.858194000
17       0.367894000     -0.238668000      2.263029000
14
H2O2*2(InCl4); E=-4214.493756420, H=-4214.432294000, G=-4214.517502000
8       -0.190900000      2.489625000      0.061118000
8       -0.431451000      1.152721000     -0.341325000
1        0.571147000      2.374441000      0.652056000
1        0.015273000      1.083439000     -1.198504000
49      -2.722840000     -0.083460000      0.004243000
17      -4.723359000     -1.444648000      0.259817000
17      -1.841318000     -0.187936000      2.215222000
17      -1.620336000     -1.281819000     -1.744824000
17      -3.670180000      2.007963000     -0.632784000
17       2.472400000      1.583190000      1.623335000
49       2.889083000     -0.125194000      0.004968000
17       1.759143000     -2.102670000      0.639516000
17       2.176423000      0.623679000     -2.145139000
17       5.226433000     -0.513797000     -0.077685000
18
Me2O*H2O2*InCl4; E=-2338.091653290, H=-2337.957369000, G=-2338.027271000
8       -1.299644000      2.469708000      0.459848000
8       -1.182643000      1.302054000     -0.340961000
1       -1.252253000      3.159352000     -0.209219000
1       -2.037380000      0.825693000     -0.165934000
8       -3.437936000      0.040469000      0.135453000
6       -3.306650000     -1.023340000      1.060850000
1       -2.711910000     -0.656759000      1.893988000
1       -2.796471000     -1.873757000      0.599968000
1       -4.290075000     -1.338588000      1.418183000
6       -4.158136000     -0.326862000     -1.026044000
1       -4.189472000      0.542521000     -1.678424000
1       -5.177008000     -0.622366000     -0.763761000
1       -3.662241000     -1.153201000     -1.542635000
49       0.847570000     -0.059422000     -0.030069000
17       2.827120000     -1.499776000      0.070290000
17       1.894492000      1.911536000     -0.890892000
17      -0.482730000     -1.421879000     -1.491033000
17       0.275023000     -0.070344000      2.292675000
27
2(Me2O)*H2O2*InCl4; E=-2493.148490730, H=-2492.926115000, G=-2493.010368000
8        1.666876000     -0.412252000      1.522569000
8        1.098805000      0.068257000      0.311756000
1        2.366189000     -0.999651000      1.161930000
1        1.405170000      1.010488000      0.270223000
8        1.954280000      2.557733000      0.188592000
6        0.971426000      3.530890000      0.490548000
1        0.476992000      3.218379000      1.407179000
1        0.233385000      3.595621000     -0.313908000
1        1.437247000      4.508656000      0.636670000
6        2.646738000      2.830739000     -1.014777000
1        3.355964000      2.021607000     -1.172876000
1        3.186233000      3.778007000     -0.937211000
1        1.952515000      2.876348000     -1.858391000
8        3.560286000     -1.900280000      0.299609000
6        4.825782000     -1.272373000      0.278135000
6        3.110271000     -2.265990000     -0.990786000
1        5.084725000     -1.021446000      1.304119000
1        4.798711000     -0.358531000     -0.323363000
1        5.582892000     -1.946066000     -0.132571000
1        2.118548000     -2.697734000     -0.878351000
1        3.786044000     -3.000515000     -1.437694000
1        3.048437000     -1.389888000     -1.643279000
49      -1.274775000     -0.230320000     -0.015800000
17      -3.655175000     -0.477386000     -0.577364000
17      -0.725513000     -2.559010000      0.074521000
17      -0.652825000      1.066175000     -1.943001000
17      -1.550979000      0.925701000      2.065422000


