<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-11-09</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sep07-2020 19:35:05</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="3.2588"
                        y3="1.7594"
                        z3="10.9452"/>
                  <atom elementType="V"
                        id="a2"
                        x3="3.9727"
                        y3="5.3084"
                        z3="10.6629"/>
                  <atom elementType="V"
                        id="a3"
                        x3="3.9034"
                        y3="8.2415"
                        z3="12.8070"/>
                  <atom elementType="O" id="a4" x3="3.8146" y3="5.5354" z3="8.9359"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.6715"
                        y3="5.1204"
                        z3="11.0085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.5843"
                        y3="1.2119"
                        z3="10.7699"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.3100"
                        y3="0.6422"
                        z3="10.0642"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.2848"
                        y3="6.8338"
                        z3="11.5416"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.4013"
                        y3="8.9820"
                        z3="12.2239"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.2079"
                        y3="7.5446"
                        z3="14.4050"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.6628"
                        y3="9.4958"
                        z3="12.9544"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.0166"
                        y3="3.7616"
                        z3="11.1654"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.6873"
                        y3="1.7040"
                        z3="12.6626"/>
                  <atom elementType="V"
                        id="a14"
                        x3="3.2774"
                        y3="1.2443"
                        z3="14.5429"/>
                  <atom elementType="V"
                        id="a15"
                        x3="3.0216"
                        y3="4.0194"
                        z3="16.9511"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.4723"
                        y3="7.2948"
                        z3="16.3411"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.6786"
                        y3="3.5549"
                        z3="18.6021"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.5258"
                        y3="4.5724"
                        z3="16.2459"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.3887"
                        y3="-0.4132"
                        z3="15.1548"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.6617"
                        y3="1.4851"
                        z3="13.8642"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.2998"
                        y3="5.4114"
                        z3="16.9648"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.0943"
                        y3="8.2578"
                        z3="16.8940"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.6811"
                        y3="2.5176"
                        z3="16.0190"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.9619"
                        y3="8.0011"
                        z3="16.9864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1851"
                        y3="3.7899"
                        z3="15.8064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="HO18V6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">593.6382000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2588,1.7594,10.9452;3.9727,5.3084,10.6629;3.9034,8.2415,12.807;3.8146,5.5354,8.9359;5.6715,5.1204,11.0085;1.5843,1.2119,10.7699;4.31,.6422,10.0642;3.2848,6.8338,11.5416;5.4013,8.982,12.2239;4.2079,7.5446,14.405;2.6628,9.4958,12.9544;3.0166,3.7616,11.1654;3.6873,1.704,12.6626;3.2774,1.2443,14.5429;3.0216,4.0194,16.9511;4.4723,7.2948,16.3411;2.6786,3.5549,18.6021;1.5258,4.5724,16.2459;3.3887,-.4132,15.1548;1.6617,1.4851,13.8642;4.2998,5.4114,16.9648;3.0943,8.2578,16.894;3.6811,2.5176,16.019;5.9619,8.0011,16.9864;1.1851,3.7899,15.8064;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2481" startLine="2479">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2485" startLine="2483">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2494" startLine="2487">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep07-2020 19:35:03</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep07-2020 19:35:04</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Sep07-2020 19:35:02</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.75316116</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14912417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06498893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14912417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06498893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30193995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06301595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.289216"
                                 y3="1.837914"
                                 z3="10.994124"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.010811"
                                 y3="5.343809"
                                 z3="10.623814"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.900007"
                                 y3="8.208891"
                                 z3="12.776197"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.88435"
                                 y3="5.568432"
                                 z3="8.917957"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.673907"
                                 y3="5.154281"
                                 z3="11.015196"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.667613"
                                 y3="1.275115"
                                 z3="10.718925"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.385905"
                                 y3="0.791099"
                                 z3="10.137531"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.29876"
                                 y3="6.841823"
                                 z3="11.496539"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.370113"
                                 y3="8.951416"
                                 z3="12.220093"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.195077"
                                 y3="7.487437"
                                 z3="14.366529"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.670222"
                                 y3="9.430092"
                                 z3="12.924766"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.044689"
                                 y3="3.82742"
                                 z3="11.126777"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.638313"
                                 y3="1.745447"
                                 z3="12.724472"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.165077"
                                 y3="1.263296"
                                 z3="14.569941"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.049571"
                                 y3="3.996455"
                                 z3="16.943855"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.44184"
                                 y3="7.241682"
                                 z3="16.282853"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.784872"
                                 y3="3.544429"
                                 z3="18.575372"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.516044"
                                 y3="4.536785"
                                 z3="16.278452"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.410716"
                                 y3="-0.355903"
                                 z3="15.140979"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.489482"
                                 y3="1.445656"
                                 z3="14.166092"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.300734"
                                 y3="5.37755"
                                 z3="16.9050"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.111308"
                                 y3="8.170717"
                                 z3="16.887241"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.666113"
                                 y3="2.516717"
                                 z3="16.00418"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.917697"
                                 y3="7.922029"
                                 z3="16.884805"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.142005"
                                 y3="3.753898"
                                 z3="15.83768"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2892,1.8379,10.9941;4.0108,5.3438,10.6238;3.9,8.2089,12.7762;3.8843,5.5684,8.918;5.6739,5.1543,11.0152;1.6676,1.2751,10.7189;4.3859,.7911,10.1375;3.2988,6.8418,11.4965;5.3701,8.9514,12.2201;4.1951,7.4874,14.3665;2.6702,9.4301,12.9248;3.0447,3.8274,11.1268;3.6383,1.7454,12.7245;3.1651,1.2633,14.5699;3.0496,3.9965,16.9439;4.4418,7.2417,16.2829;2.7849,3.5444,18.5754;1.516,4.5368,16.2785;3.4107,-.3559,15.141;1.4895,1.4457,14.1661;4.3007,5.3776,16.905;3.1113,8.1707,16.8872;3.6661,2.5167,16.0042;5.9177,7.922,16.8848;1.142,3.7539,15.8377;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.84036430</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10661394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05152767</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10661394</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05152767</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30122755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08949922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.249952"
                                 y3="1.994385"
                                 z3="11.14302"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.061706"
                                 y3="5.379334"
                                 z3="10.61296"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.916926"
                                 y3="8.136567"
                                 z3="12.727678"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.972517"
                                 y3="5.57404"
                                 z3="8.944761"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.66348"
                                 y3="5.181525"
                                 z3="11.055391"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.709781"
                                 y3="1.431762"
                                 z3="10.812477"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.364019"
                                 y3="1.092327"
                                 z3="10.260172"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.32819"
                                 y3="6.843843"
                                 z3="11.454526"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.34862"
                                 y3="8.84688"
                                 z3="12.220148"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.172723"
                                 y3="7.371804"
                                 z3="14.316854"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.732353"
                                 y3="9.318933"
                                 z3="12.859876"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.070774"
                                 y3="3.938112"
                                 z3="11.149392"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.584898"
                                 y3="1.83149"
                                 z3="12.878531"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.109549"
                                 y3="1.303861"
                                 z3="14.640568"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.093959"
                                 y3="3.960003"
                                 z3="16.890343"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.359778"
                                 y3="7.151457"
                                 z3="16.186119"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.893982"
                                 y3="3.548352"
                                 z3="18.469605"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.511063"
                                 y3="4.43028"
                                 z3="16.215255"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.43225"
                                 y3="-0.265098"
                                 z3="15.082441"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.476391"
                                 y3="1.493934"
                                 z3="14.453122"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.261702"
                                 y3="5.33291"
                                 z3="16.805689"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.1020"
                                 y3="8.01251"
                                 z3="16.835488"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.70103"
                                 y3="2.526393"
                                 z3="15.996525"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.788233"
                                 y3="7.797992"
                                 z3="16.732485"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.118563"
                                 y3="3.64289"
                                 z3="15.775944"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.25,1.9944,11.143;4.0617,5.3793,10.613;3.9169,8.1366,12.7277;3.9725,5.574,8.9448;5.6635,5.1815,11.0554;1.7098,1.4318,10.8125;4.364,1.0923,10.2602;3.3282,6.8438,11.4545;5.3486,8.8469,12.2201;4.1727,7.3718,14.3169;2.7324,9.3189,12.8599;3.0708,3.9381,11.1494;3.5849,1.8315,12.8785;3.1095,1.3039,14.6406;3.094,3.96,16.8903;4.3598,7.1515,16.1861;2.894,3.5484,18.4696;1.5111,4.4303,16.2153;3.4322,-.2651,15.0824;1.4764,1.4939,14.4531;4.2617,5.3329,16.8057;3.102,8.0125,16.8355;3.701,2.5264,15.9965;5.7882,7.798,16.7325;1.1186,3.6429,15.7759;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.93694580</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06624384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02218596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06624384</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02218596</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30208865</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07583002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.213645"
                                 y3="2.122125"
                                 z3="11.264955"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.087334"
                                 y3="5.403358"
                                 z3="10.598505"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.950069"
                                 y3="8.083615"
                                 z3="12.689807"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.021294"
                                 y3="5.586468"
                                 z3="8.942406"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.662236"
                                 y3="5.184606"
                                 z3="11.069658"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.732878"
                                 y3="1.512568"
                                 z3="10.876678"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.36912"
                                 y3="1.366719"
                                 z3="10.344206"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.359982"
                                 y3="6.864632"
                                 z3="11.413567"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.382908"
                                 y3="8.764355"
                                 z3="12.222352"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.156745"
                                 y3="7.27768"
                                 z3="14.285651"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.802631"
                                 y3="9.270978"
                                 z3="12.813246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.065625"
                                 y3="4.008514"
                                 z3="11.13716"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.531122"
                                 y3="1.897975"
                                 z3="13.013634"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="3.031562"
                                 y3="1.347901"
                                 z3="14.701955"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.136357"
                                 y3="3.924933"
                                 z3="16.850313"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.281727"
                                 y3="7.095183"
                                 z3="16.116968"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.972538"
                                 y3="3.538008"
                                 z3="18.417786"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.517074"
                                 y3="4.308175"
                                 z3="16.150595"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.469537"
                                 y3="-0.19766"
                                 z3="15.033207"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.406823"
                                 y3="1.507835"
                                 z3="14.755211"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.229402"
                                 y3="5.3031"
                                 z3="16.720594"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.045073"
                                 y3="7.916281"
                                 z3="16.801819"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.747668"
                                 y3="2.529098"
                                 z3="15.981613"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.696942"
                                 y3="7.737205"
                                 z3="16.637448"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.154146"
                                 y3="3.522835"
                                 z3="15.680039"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2136,2.1221,11.265;4.0873,5.4034,10.5985;3.9501,8.0836,12.6898;4.0213,5.5865,8.9424;5.6622,5.1846,11.0697;1.7329,1.5126,10.8767;4.3691,1.3667,10.3442;3.36,6.8646,11.4136;5.3829,8.7644,12.2224;4.1567,7.2777,14.2857;2.8026,9.271,12.8132;3.0656,4.0085,11.1372;3.5311,1.898,13.0136;3.0316,1.3479,14.702;3.1364,3.9249,16.8503;4.2817,7.0952,16.117;2.9725,3.538,18.4178;1.5171,4.3082,16.1506;3.4695,-.1977,15.0332;1.4068,1.5078,14.7552;4.2294,5.3031,16.7206;3.0451,7.9163,16.8018;3.7477,2.5291,15.9816;5.6969,7.7372,16.6374;1.1541,3.5228,15.68;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.96466668</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05210634</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01597738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05210634</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01597738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24746814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07549785</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.168749"
                                 y3="2.209346"
                                 z3="11.325811"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.121592"
                                 y3="5.402533"
                                 z3="10.604294"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.964496"
                                 y3="8.048395"
                                 z3="12.658862"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.128374"
                                 y3="5.587147"
                                 z3="8.950534"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.664888"
                                 y3="5.154961"
                                 z3="11.147647"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.729416"
                                 y3="1.53026"
                                 z3="10.897605"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.376231"
                                 y3="1.566582"
                                 z3="10.397256"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.395305"
                                 y3="6.882743"
                                 z3="11.372685"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.409679"
                                 y3="8.725224"
                                 z3="12.230234"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.133916"
                                 y3="7.206599"
                                 z3="14.263123"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.8260"
                                 y3="9.241566"
                                 z3="12.779393"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.046923"
                                 y3="4.031542"
                                 z3="11.085139"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.485703"
                                 y3="1.940196"
                                 z3="13.090597"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.952181"
                                 y3="1.431042"
                                 z3="14.731692"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.224752"
                                 y3="3.881726"
                                 z3="16.82506"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.199584"
                                 y3="7.073275"
                                 z3="16.063554"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.120908"
                                 y3="3.508785"
                                 z3="18.406596"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.559637"
                                 y3="4.13887"
                                 z3="16.136423"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.317397"
                                 y3="-0.150532"
                                 z3="14.99364"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.348251"
                                 y3="1.705577"
                                 z3="15.002679"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.231612"
                                 y3="5.292037"
                                 z3="16.6353"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.921117"
                                 y3="7.833849"
                                 z3="16.760862"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.846927"
                                 y3="2.517537"
                                 z3="15.946479"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.59182"
                                 y3="7.770366"
                                 z3="16.5935"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.258986"
                                 y3="3.346859"
                                 z3="15.62041"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.1687,2.2093,11.3258;4.1216,5.4025,10.6043;3.9645,8.0484,12.6589;4.1284,5.5871,8.9505;5.6649,5.155,11.1476;1.7294,1.5303,10.8976;4.3762,1.5666,10.3973;3.3953,6.8827,11.3727;5.4097,8.7252,12.2302;4.1339,7.2066,14.2631;2.826,9.2416,12.7794;3.0469,4.0315,11.0851;3.4857,1.9402,13.0906;2.9522,1.431,14.7317;3.2248,3.8817,16.8251;4.1996,7.0733,16.0636;3.1209,3.5088,18.4066;1.5596,4.1389,16.1364;3.3174,-.1505,14.9936;1.3483,1.7056,15.0027;4.2316,5.292,16.6353;2.9211,7.8338,16.7609;3.8469,2.5175,15.9465;5.5918,7.7704,16.5935;1.259,3.3469,15.6204;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97304599</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03124914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01084469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03124914</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01084469</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16948513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04341051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.196795"
                                 y3="2.214596"
                                 z3="11.297988"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.118596"
                                 y3="5.404039"
                                 z3="10.600154"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.945536"
                                 y3="8.042208"
                                 z3="12.650997"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.168238"
                                 y3="5.610285"
                                 z3="8.947827"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.650433"
                                 y3="5.154233"
                                 z3="11.180601"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.793379"
                                 y3="1.465571"
                                 z3="10.835917"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.465769"
                                 y3="1.614601"
                                 z3="10.41683"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.380852"
                                 y3="6.886454"
                                 z3="11.36113"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.387811"
                                 y3="8.737691"
                                 z3="12.218683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.136143"
                                 y3="7.175537"
                                 z3="14.247903"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.794641"
                                 y3="9.227968"
                                 z3="12.800256"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.035104"
                                 y3="4.011479"
                                 z3="11.022274"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.495354"
                                 y3="1.936286"
                                 z3="13.078036"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.919568"
                                 y3="1.424974"
                                 z3="14.69589"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.214028"
                                 y3="3.891938"
                                 z3="16.858395"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.227734"
                                 y3="7.065998"
                                 z3="16.040579"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.19684"
                                 y3="3.533162"
                                 z3="18.45551"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.521026"
                                 y3="4.200629"
                                 z3="16.282955"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.303553"
                                 y3="-0.158356"
                                 z3="14.952916"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.283477"
                                 y3="1.654956"
                                 z3="14.927254"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.24407"
                                 y3="5.282703"
                                 z3="16.603657"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.951158"
                                 y3="7.842353"
                                 z3="16.747302"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.784874"
                                 y3="2.499885"
                                 z3="15.950991"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.638159"
                                 y3="7.758899"
                                 z3="16.555433"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.171303"
                                 y3="3.398396"
                                 z3="15.789895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.1968,2.2146,11.298;4.1186,5.404,10.6002;3.9455,8.0422,12.651;4.1682,5.6103,8.9478;5.6504,5.1542,11.1806;1.7934,1.4656,10.8359;4.4658,1.6146,10.4168;3.3809,6.8865,11.3611;5.3878,8.7377,12.2187;4.1361,7.1755,14.2479;2.7946,9.228,12.8003;3.0351,4.0115,11.0223;3.4954,1.9363,13.078;2.9196,1.425,14.6959;3.214,3.8919,16.8584;4.2277,7.066,16.0406;3.1968,3.5332,18.4555;1.521,4.2006,16.283;3.3036,-.1584,14.9529;1.2835,1.655,14.9273;4.2441,5.2827,16.6037;2.9512,7.8424,16.7473;3.7849,2.4999,15.951;5.6382,7.7589,16.5554;1.1713,3.3984,15.7899;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97521039</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01209080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375528</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01209080</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00375528</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16126619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04144930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.220187"
                                 y3="2.188967"
                                 z3="11.257534"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.131905"
                                 y3="5.392809"
                                 z3="10.613982"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.900589"
                                 y3="8.04181"
                                 z3="12.654894"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.243818"
                                 y3="5.611811"
                                 z3="8.967419"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.640956"
                                 y3="5.14585"
                                 z3="11.249948"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.82174"
                                 y3="1.430185"
                                 z3="10.790434"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.498598"
                                 y3="1.565559"
                                 z3="10.405422"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.362834"
                                 y3="6.872435"
                                 z3="11.359988"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.318303"
                                 y3="8.784116"
                                 z3="12.218151"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.131486"
                                 y3="7.163006"
                                 z3="14.24261"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.71471"
                                 y3="9.189704"
                                 z3="12.826848"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.037412"
                                 y3="3.981895"
                                 z3="10.977551"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.514384"
                                 y3="1.91921"
                                 z3="13.046298"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.898353"
                                 y3="1.455985"
                                 z3="14.668173"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.241204"
                                 y3="3.889088"
                                 z3="16.884549"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.24877"
                                 y3="7.067608"
                                 z3="16.036749"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.268039"
                                 y3="3.536728"
                                 z3="18.480517"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.541131"
                                 y3="4.202037"
                                 z3="16.360632"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.142287"
                                 y3="-0.14862"
                                 z3="14.950203"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.27711"
                                 y3="1.814048"
                                 z3="14.836542"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.274999"
                                 y3="5.27866"
                                 z3="16.592231"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.961176"
                                 y3="7.83081"
                                 z3="16.73459"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.779582"
                                 y3="2.483469"
                                 z3="15.959652"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.6501"
                                 y3="7.779985"
                                 z3="16.548764"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.204767"
                                 y3="3.399331"
                                 z3="15.855691"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2202,2.189,11.2575;4.1319,5.3928,10.614;3.9006,8.0418,12.6549;4.2438,5.6118,8.9674;5.641,5.1459,11.2499;1.8217,1.4302,10.7904;4.4986,1.5656,10.4054;3.3628,6.8724,11.36;5.3183,8.7841,12.2182;4.1315,7.163,14.2426;2.7147,9.1897,12.8268;3.0374,3.9819,10.9776;3.5144,1.9192,13.0463;2.8984,1.456,14.6682;3.2412,3.8891,16.8845;4.2488,7.0676,16.0367;3.268,3.5367,18.4805;1.5411,4.202,16.3606;3.1423,-.1486,14.9502;1.2771,1.814,14.8365;4.275,5.2787,16.5922;2.9612,7.8308,16.7346;3.7796,2.4835,15.9597;5.6501,7.78,16.5488;1.2048,3.3993,15.8557;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97621913</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00946804</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00946804</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00299740</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20467193</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05151241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.216209"
                                 y3="2.171199"
                                 z3="11.236225"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.125227"
                                 y3="5.367756"
                                 z3="10.651629"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.855852"
                                 y3="8.024111"
                                 z3="12.674645"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.328827"
                                 y3="5.610568"
                                 z3="9.018767"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.595616"
                                 y3="5.102494"
                                 z3="11.362788"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.828177"
                                 y3="1.379452"
                                 z3="10.781016"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.50486"
                                 y3="1.555878"
                                 z3="10.392055"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.336233"
                                 y3="6.853779"
                                 z3="11.375636"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.248893"
                                 y3="8.812938"
                                 z3="12.232336"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.128879"
                                 y3="7.123161"
                                 z3="14.251211"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.639197"
                                 y3="9.135995"
                                 z3="12.878561"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.004731"
                                 y3="3.938812"
                                 z3="10.916447"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.539284"
                                 y3="1.895121"
                                 z3="13.035074"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.884282"
                                 y3="1.505172"
                                 z3="14.653775"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.281138"
                                 y3="3.886085"
                                 z3="16.893468"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.262597"
                                 y3="7.071926"
                                 z3="16.03978"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.304361"
                                 y3="3.55211"
                                 z3="18.495095"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.593142"
                                 y3="4.179806"
                                 z3="16.3493"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.973748"
                                 y3="-0.115602"
                                 z3="14.945991"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.295113"
                                 y3="2.01872"
                                 z3="14.807568"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.312362"
                                 y3="5.277768"
                                 z3="16.574908"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.950108"
                                 y3="7.812578"
                                 z3="16.72334"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.807147"
                                 y3="2.460824"
                                 z3="15.973283"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.650042"
                                 y3="7.8202"
                                 z3="16.552888"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.358414"
                                 y3="3.435632"
                                 z3="15.703588"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2162,2.1712,11.2362;4.1252,5.3678,10.6516;3.8559,8.0241,12.6746;4.3288,5.6106,9.0188;5.5956,5.1025,11.3628;1.8282,1.3795,10.781;4.5049,1.5559,10.3921;3.3362,6.8538,11.3756;5.2489,8.8129,12.2323;4.1289,7.1232,14.2512;2.6392,9.136,12.8786;3.0047,3.9388,10.9164;3.5393,1.8951,13.0351;2.8843,1.5052,14.6538;3.2811,3.8861,16.8935;4.2626,7.0719,16.0398;3.3044,3.5521,18.4951;1.5931,4.1798,16.3493;2.9737,-.1156,14.946;1.2951,2.0187,14.8076;4.3124,5.2778,16.5749;2.9501,7.8126,16.7233;3.8071,2.4608,15.9733;5.65,7.8202,16.5529;1.3584,3.4356,15.7036;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97741859</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00931747</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00931747</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274484</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20450569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04999638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.267748"
                                 y3="2.152888"
                                 z3="11.224313"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.133468"
                                 y3="5.356385"
                                 z3="10.655457"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.797553"
                                 y3="7.997682"
                                 z3="12.682617"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.377112"
                                 y3="5.620875"
                                 z3="9.032991"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.586663"
                                 y3="5.098737"
                                 z3="11.400019"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.905754"
                                 y3="1.332491"
                                 z3="10.746944"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.581325"
                                 y3="1.560857"
                                 z3="10.403926"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.30602"
                                 y3="6.823865"
                                 z3="11.376831"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.157875"
                                 y3="8.838076"
                                 z3="12.235333"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.115244"
                                 y3="7.082116"
                                 z3="14.244168"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.547021"
                                 y3="9.064645"
                                 z3="12.911656"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.022057"
                                 y3="3.904541"
                                 z3="10.869111"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.562485"
                                 y3="1.887399"
                                 z3="13.036307"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.830997"
                                 y3="1.566169"
                                 z3="14.630421"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.311809"
                                 y3="3.872361"
                                 z3="16.918407"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.277958"
                                 y3="7.049434"
                                 z3="16.029094"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.395292"
                                 y3="3.552829"
                                 z3="18.520725"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.606904"
                                 y3="4.169598"
                                 z3="16.447517"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.779589"
                                 y3="-0.05663"
                                 z3="14.922879"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.289463"
                                 y3="2.223226"
                                 z3="14.73506"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.341634"
                                 y3="5.253018"
                                 z3="16.550002"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.979369"
                                 y3="7.790322"
                                 z3="16.738616"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.787218"
                                 y3="2.442995"
                                 z3="15.977779"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.676351"
                                 y3="7.80033"
                                 z3="16.512113"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.387529"
                                 y3="3.492275"
                                 z3="15.717086"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.2677,2.1529,11.2243;4.1335,5.3564,10.6555;3.7976,7.9977,12.6826;4.3771,5.6209,9.033;5.5867,5.0987,11.4;1.9058,1.3325,10.7469;4.5813,1.5609,10.4039;3.306,6.8239,11.3768;5.1579,8.8381,12.2353;4.1152,7.0821,14.2442;2.547,9.0646,12.9117;3.0221,3.9045,10.8691;3.5625,1.8874,13.0363;2.831,1.5662,14.6304;3.3118,3.8724,16.9184;4.278,7.0494,16.0291;3.3953,3.5528,18.5207;1.6069,4.1696,16.4475;2.7796,-.0566,14.9229;1.2895,2.2232,14.7351;4.3416,5.253,16.55;2.9794,7.7903,16.7386;3.7872,2.443,15.9778;5.6764,7.8003,16.5121;1.3875,3.4923,15.7171;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97804141</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01055007</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01055007</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00289128</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30064425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08316927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.359815"
                                 y3="2.116855"
                                 z3="11.205263"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.139758"
                                 y3="5.335704"
                                 z3="10.661882"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.698298"
                                 y3="7.946358"
                                 z3="12.7025"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.430019"
                                 y3="5.641948"
                                 z3="9.056607"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.572153"
                                 y3="5.090771"
                                 z3="11.444383"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.040509"
                                 y3="1.247004"
                                 z3="10.706394"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.709382"
                                 y3="1.563742"
                                 z3="10.419594"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.250018"
                                 y3="6.76479"
                                 z3="11.387664"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.99985"
                                 y3="8.868429"
                                 z3="12.245256"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.091492"
                                 y3="7.011172"
                                 z3="14.234985"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.396192"
                                 y3="8.936429"
                                 z3="12.972766"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.053565"
                                 y3="3.844977"
                                 z3="10.799619"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.618354"
                                 y3="1.869408"
                                 z3="13.034488"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.765645"
                                 y3="1.664446"
                                 z3="14.578268"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.34028"
                                 y3="3.851218"
                                 z3="16.962743"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.3106"
                                 y3="7.004965"
                                 z3="16.013913"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.525072"
                                 y3="3.549449"
                                 z3="18.558731"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.615708"
                                 y3="4.175455"
                                 z3="16.626933"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.495253"
                                 y3="0.061506"
                                 z3="14.863921"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.322136"
                                 y3="2.52387"
                                 z3="14.579411"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.375347"
                                 y3="5.205041"
                                 z3="16.514231"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.050574"
                                 y3="7.764382"
                                 z3="16.77018"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.728687"
                                 y3="2.419506"
                                 z3="15.989113"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.736646"
                                 y3="7.741535"
                                 z3="16.439244"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.399088"
                                 y3="3.677525"
                                 z3="15.751283"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.3598,2.1169,11.2053;4.1398,5.3357,10.6619;3.6983,7.9464,12.7025;4.43,5.6419,9.0566;5.5722,5.0908,11.4444;2.0405,1.247,10.7064;4.7094,1.5637,10.4196;3.25,6.7648,11.3877;4.9999,8.8684,12.2453;4.0915,7.0112,14.235;2.3962,8.9364,12.9728;3.0536,3.845,10.7996;3.6184,1.8694,13.0345;2.7656,1.6644,14.5783;3.3403,3.8512,16.9627;4.3106,7.005,16.0139;3.5251,3.5494,18.5587;1.6157,4.1755,16.6269;2.4953,.0615,14.8639;1.3221,2.5239,14.5794;4.3753,5.205,16.5142;3.0506,7.7644,16.7702;3.7287,2.4195,15.9891;5.7366,7.7415,16.4392;1.3991,3.6775,15.7513;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97828015</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01550508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01550508</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390562</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08019756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03072158</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.409712"
                                 y3="2.113349"
                                 z3="11.213856"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.139965"
                                 y3="5.344634"
                                 z3="10.642125"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.670676"
                                 y3="7.934082"
                                 z3="12.698679"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.401088"
                                 y3="5.654538"
                                 z3="9.030978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.58881"
                                 y3="5.121807"
                                 z3="11.403383"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.110918"
                                 y3="1.217185"
                                 z3="10.71035"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.779952"
                                 y3="1.578939"
                                 z3="10.450564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.230213"
                                 y3="6.749662"
                                 z3="11.381784"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.959487"
                                 y3="8.872375"
                                 z3="12.237698"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.082311"
                                 y3="6.998205"
                                 z3="14.220535"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.357502"
                                 y3="8.908054"
                                 z3="12.976429"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.07766"
                                 y3="3.845546"
                                 z3="10.806493"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.639793"
                                 y3="1.8898"
                                 z3="13.044316"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.737431"
                                 y3="1.697795"
                                 z3="14.564704"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.333657"
                                 y3="3.836696"
                                 z3="16.984835"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.327602"
                                 y3="6.973471"
                                 z3="16.000329"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.546679"
                                 y3="3.537063"
                                 z3="18.576802"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.600577"
                                 y3="4.175311"
                                 z3="16.695032"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.415056"
                                 y3="0.101419"
                                 z3="14.840153"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.314763"
                                 y3="2.585585"
                                 z3="14.534351"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.375669"
                                 y3="5.176712"
                                 z3="16.512144"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.101049"
                                 y3="7.758171"
                                 z3="16.78402"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.692312"
                                 y3="2.411036"
                                 z3="16.0007"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.774787"
                                 y3="7.681132"
                                 z3="16.396725"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.356773"
                                 y3="3.713917"
                                 z3="15.812388"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.4097,2.1133,11.2139;4.14,5.3446,10.6421;3.6707,7.9341,12.6987;4.4011,5.6545,9.031;5.5888,5.1218,11.4034;2.1109,1.2172,10.7104;4.78,1.5789,10.4506;3.2302,6.7497,11.3818;4.9595,8.8724,12.2377;4.0823,6.9982,14.2205;2.3575,8.9081,12.9764;3.0777,3.8455,10.8065;3.6398,1.8898,13.0443;2.7374,1.6978,14.5647;3.3337,3.8367,16.9848;4.3276,6.9735,16.0003;3.5467,3.5371,18.5768;1.6006,4.1753,16.695;2.4151,.1014,14.8402;1.3148,2.5856,14.5344;4.3757,5.1767,16.5121;3.101,7.7582,16.784;3.6923,2.411,16.0007;5.7748,7.6811,16.3967;1.3568,3.7139,15.8124;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97875516</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01102760</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00324437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01102760</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00324437</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13295157</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05101738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.49394"
                                 y3="2.112713"
                                 z3="11.240648"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.124892"
                                 y3="5.356764"
                                 z3="10.612917"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.623678"
                                 y3="7.907269"
                                 z3="12.699896"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.328016"
                                 y3="5.67467"
                                 z3="8.992278"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.603942"
                                 y3="5.17555"
                                 z3="11.329744"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.235691"
                                 y3="1.163966"
                                 z3="10.73091"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.897045"
                                 y3="1.618652"
                                 z3="10.509707"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.188575"
                                 y3="6.723421"
                                 z3="11.379239"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.889559"
                                 y3="8.873646"
                                 z3="12.230461"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.071763"
                                 y3="6.96712"
                                 z3="14.200664"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.294534"
                                 y3="8.854632"
                                 z3="13.000396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.108317"
                                 y3="3.840637"
                                 z3="10.817419"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.686067"
                                 y3="1.923777"
                                 z3="13.071928"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.701166"
                                 y3="1.756555"
                                 z3="14.548237"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.313195"
                                 y3="3.813379"
                                 z3="17.016032"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.365549"
                                 y3="6.914916"
                                 z3="15.977104"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.539117"
                                 y3="3.53228"
                                 z3="18.608615"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.575535"
                                 y3="4.176945"
                                 z3="16.755262"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.282104"
                                 y3="0.176299"
                                 z3="14.79202"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.32381"
                                 y3="2.706248"
                                 z3="14.481247"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.376138"
                                 y3="5.125208"
                                 z3="16.509911"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.197195"
                                 y3="7.744469"
                                 z3="16.80222"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.635542"
                                 y3="2.384893"
                                 z3="16.034384"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.847496"
                                 y3="7.570474"
                                 z3="16.324993"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.321574"
                                 y3="3.782003"
                                 z3="15.853139"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.4939,2.1127,11.2406;4.1249,5.3568,10.6129;3.6237,7.9073,12.6999;4.328,5.6747,8.9923;5.6039,5.1756,11.3297;2.2357,1.164,10.7309;4.897,1.6187,10.5097;3.1886,6.7234,11.3792;4.8896,8.8736,12.2305;4.0718,6.9671,14.2007;2.2945,8.8546,13.0004;3.1083,3.8406,10.8174;3.6861,1.9238,13.0719;2.7012,1.7566,14.5482;3.3132,3.8134,17.016;4.3655,6.9149,15.9771;3.5391,3.5323,18.6086;1.5755,4.1769,16.7553;2.2821,.1763,14.792;1.3238,2.7062,14.4812;4.3761,5.1252,16.5099;3.1972,7.7445,16.8022;3.6355,2.3849,16.0344;5.8475,7.5705,16.325;1.3216,3.782,15.8531;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97899367</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00698379</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00240615</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00698379</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00240615</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03948738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01463298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.514681"
                                 y3="2.117915"
                                 z3="11.255862"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.109089"
                                 y3="5.360887"
                                 z3="10.604479"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.618018"
                                 y3="7.900955"
                                 z3="12.701165"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.288528"
                                 y3="5.677828"
                                 z3="8.979962"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.598553"
                                 y3="5.197025"
                                 z3="11.305683"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.264786"
                                 y3="1.15286"
                                 z3="10.75184"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.920705"
                                 y3="1.633797"
                                 z3="10.524194"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.174266"
                                 y3="6.72429"
                                 z3="11.377286"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.883841"
                                 y3="8.868187"
                                 z3="12.231275"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.072283"
                                 y3="6.958093"
                                 z3="14.196594"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.29126"
                                 y3="8.850127"
                                 z3="13.011308"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.109781"
                                 y3="3.83859"
                                 z3="10.82065"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.714104"
                                 y3="1.93446"
                                 z3="13.085128"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.702835"
                                 y3="1.765656"
                                 z3="14.548192"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.29947"
                                 y3="3.809797"
                                 z3="17.023334"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.377917"
                                 y3="6.897251"
                                 z3="15.970006"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.512276"
                                 y3="3.540502"
                                 z3="18.619248"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.565554"
                                 y3="4.186873"
                                 z3="16.745131"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.264157"
                                 y3="0.188584"
                                 z3="14.769936"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.334974"
                                 y3="2.727716"
                                 z3="14.473698"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.373849"
                                 y3="5.110908"
                                 z3="16.511164"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.220928"
                                 y3="7.739446"
                                 z3="16.798988"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.617642"
                                 y3="2.362955"
                                 z3="16.061873"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.868661"
                                 y3="7.536717"
                                 z3="16.309912"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.326283"
                                 y3="3.795063"
                                 z3="15.842463"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5147,2.1179,11.2559;4.1091,5.3609,10.6045;3.618,7.901,12.7012;4.2885,5.6778,8.98;5.5986,5.197,11.3057;2.2648,1.1529,10.7518;4.9207,1.6338,10.5242;3.1743,6.7243,11.3773;4.8838,8.8682,12.2313;4.0723,6.9581,14.1966;2.2913,8.8501,13.0113;3.1098,3.8386,10.8207;3.7141,1.9345,13.0851;2.7028,1.7657,14.5482;3.2995,3.8098,17.0233;4.3779,6.8973,15.97;3.5123,3.5405,18.6192;1.5656,4.1869,16.7451;2.2642,.1886,14.7699;1.335,2.7277,14.4737;4.3738,5.1109,16.5112;3.2209,7.7394,16.799;3.6176,2.363,16.0619;5.8687,7.5367,16.3099;1.3263,3.7951,15.8425;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97922568</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522508</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141278</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12500749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03538099</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.559724"
                                 y3="2.118784"
                                 z3="11.278449"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.091444"
                                 y3="5.35902"
                                 z3="10.591211"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.590013"
                                 y3="7.878284"
                                 z3="12.703903"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.251258"
                                 y3="5.679856"
                                 z3="8.965375"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.588541"
                                 y3="5.223145"
                                 z3="11.2832"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.328204"
                                 y3="1.122751"
                                 z3="10.785163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.975126"
                                 y3="1.649743"
                                 z3="10.556595"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.147524"
                                 y3="6.714882"
                                 z3="11.368921"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.842212"
                                 y3="8.866044"
                                 z3="12.23912"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.062961"
                                 y3="6.926812"
                                 z3="14.187654"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.255421"
                                 y3="8.810187"
                                 z3="13.034583"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.1234"
                                 y3="3.818744"
                                 z3="10.807198"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.771072"
                                 y3="1.95416"
                                 z3="13.108821"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.694263"
                                 y3="1.814215"
                                 z3="14.533107"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.290128"
                                 y3="3.792852"
                                 z3="17.042144"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.390517"
                                 y3="6.859618"
                                 z3="15.954063"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.522505"
                                 y3="3.541785"
                                 z3="18.636671"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.557989"
                                 y3="4.195278"
                                 z3="16.782778"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.166137"
                                 y3="0.259938"
                                 z3="14.699037"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.385313"
                                 y3="2.852724"
                                 z3="14.431939"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.371494"
                                 y3="5.074846"
                                 z3="16.49441"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.250458"
                                 y3="7.715021"
                                 z3="16.793834"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.576597"
                                 y3="2.315657"
                                 z3="16.10529"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.893698"
                                 y3="7.480103"
                                 z3="16.278178"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.338441"
                                 y3="3.852036"
                                 z3="15.857727"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5597,2.1188,11.2784;4.0914,5.359,10.5912;3.59,7.8783,12.7039;4.2513,5.6799,8.9654;5.5885,5.2231,11.2832;2.3282,1.1228,10.7852;4.9751,1.6497,10.5566;3.1475,6.7149,11.3689;4.8422,8.866,12.2391;4.063,6.9268,14.1877;2.2554,8.8102,13.0346;3.1234,3.8187,10.8072;3.7711,1.9542,13.1088;2.6943,1.8142,14.5331;3.2901,3.7929,17.0421;4.3905,6.8596,15.9541;3.5225,3.5418,18.6367;1.558,4.1953,16.7828;2.1661,.2599,14.699;1.3853,2.8527,14.4319;4.3715,5.0748,16.4944;3.2505,7.715,16.7938;3.5766,2.3157,16.1053;5.8937,7.4801,16.2782;1.3384,3.852,15.8577;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97905638</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237555</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089962</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02179554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00687087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.554964"
                                 y3="2.123913"
                                 z3="11.284953"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.090706"
                                 y3="5.363663"
                                 z3="10.586882"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.596853"
                                 y3="7.881797"
                                 z3="12.70125"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.244642"
                                 y3="5.677691"
                                 z3="8.959206"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.590327"
                                 y3="5.231219"
                                 z3="11.273866"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.318745"
                                 y3="1.131997"
                                 z3="10.794916"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.966928"
                                 y3="1.648359"
                                 z3="10.560509"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.150516"
                                 y3="6.722967"
                                 z3="11.363718"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.854037"
                                 y3="8.864136"
                                 z3="12.238885"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.064179"
                                 y3="6.929765"
                                 z3="14.187112"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.266108"
                                 y3="8.819589"
                                 z3="13.03017"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.123938"
                                 y3="3.824598"
                                 z3="10.812331"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.770954"
                                 y3="1.963332"
                                 z3="13.11453"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.696192"
                                 y3="1.805947"
                                 z3="14.540128"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.288643"
                                 y3="3.791596"
                                 z3="17.039208"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.387702"
                                 y3="6.859123"
                                 z3="15.953742"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.514154"
                                 y3="3.543441"
                                 z3="18.634968"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.558111"
                                 y3="4.197205"
                                 z3="16.768946"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.184057"
                                 y3="0.246008"
                                 z3="14.700062"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.376782"
                                 y3="2.830928"
                                 z3="14.44651"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.370234"
                                 y3="5.073914"
                                 z3="16.494209"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.244213"
                                 y3="7.711918"
                                 z3="16.791335"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.580048"
                                 y3="2.308999"
                                 z3="16.111457"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.889013"
                                 y3="7.481415"
                                 z3="16.283014"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.342395"
                                 y3="3.842966"
                                 z3="15.847465"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.555,2.1239,11.285;4.0907,5.3637,10.5869;3.5969,7.8818,12.7012;4.2446,5.6777,8.9592;5.5903,5.2312,11.2739;2.3187,1.132,10.7949;4.9669,1.6484,10.5605;3.1505,6.723,11.3637;4.854,8.8641,12.2389;4.0642,6.9298,14.1871;2.2661,8.8196,13.0302;3.1239,3.8246,10.8123;3.771,1.9633,13.1145;2.6962,1.8059,14.5401;3.2886,3.7916,17.0392;4.3877,6.8591,15.9537;3.5142,3.5434,18.635;1.5581,4.1972,16.7689;2.1841,.246,14.7001;1.3768,2.8309,14.4465;4.3702,5.0739,16.4942;3.2442,7.7119,16.7913;3.58,2.309,16.1115;5.889,7.4814,16.283;1.3424,3.843,15.8475;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97912757</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00246817</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00246817</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080439</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04187698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01568438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.5597"
                                 y3="2.135257"
                                 z3="11.304651"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.096358"
                                 y3="5.372776"
                                 z3="10.569014"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.597939"
                                 y3="7.880311"
                                 z3="12.690541"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.245027"
                                 y3="5.671419"
                                 z3="8.938127"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.598684"
                                 y3="5.252115"
                                 z3="11.250178"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.315081"
                                 y3="1.143701"
                                 z3="10.836793"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.964018"
                                 y3="1.6424"
                                 z3="10.575672"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.155316"
                                 y3="6.737148"
                                 z3="11.338657"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.857963"
                                 y3="8.864704"
                                 z3="12.242042"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.056247"
                                 y3="6.920443"
                                 z3="14.176641"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.266913"
                                 y3="8.816958"
                                 z3="13.018833"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.137167"
                                 y3="3.831614"
                                 z3="10.812002"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.791323"
                                 y3="2.003142"
                                 z3="13.134036"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.698039"
                                 y3="1.817893"
                                 z3="14.543599"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.287473"
                                 y3="3.773501"
                                 z3="17.045062"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.374513"
                                 y3="6.839833"
                                 z3="15.942704"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.535776"
                                 y3="3.540558"
                                 z3="18.639087"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.554511"
                                 y3="4.188733"
                                 z3="16.797053"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.170739"
                                 y3="0.259377"
                                 z3="14.663729"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.387883"
                                 y3="2.854124"
                                 z3="14.460135"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.36024"
                                 y3="5.050438"
                                 z3="16.474542"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.228436"
                                 y3="7.685993"
                                 z3="16.782991"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.572402"
                                 y3="2.277488"
                                 z3="16.134996"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.873203"
                                 y3="7.464439"
                                 z3="16.280773"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.339487"
                                 y3="3.852121"
                                 z3="15.867512"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5597,2.1353,11.3047;4.0964,5.3728,10.569;3.5979,7.8803,12.6905;4.245,5.6714,8.9381;5.5987,5.2521,11.2502;2.3151,1.1437,10.8368;4.964,1.6424,10.5757;3.1553,6.7371,11.3387;4.858,8.8647,12.242;4.0562,6.9204,14.1766;2.2669,8.817,13.0188;3.1372,3.8316,10.812;3.7913,2.0031,13.134;2.698,1.8179,14.5436;3.2875,3.7735,17.0451;4.3745,6.8398,15.9427;3.5358,3.5406,18.6391;1.5545,4.1887,16.7971;2.1707,.2594,14.6637;1.3879,2.8541,14.4601;4.3602,5.0504,16.4745;3.2284,7.686,16.783;3.5724,2.2775,16.135;5.8732,7.4644,16.2808;1.3395,3.8521,15.8675;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97919827</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219775</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060035</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05925347</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02259167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.569885"
                                 y3="2.150275"
                                 z3="11.32804"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.107746"
                                 y3="5.382667"
                                 z3="10.54448"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.595871"
                                 y3="7.877026"
                                 z3="12.675283"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.250791"
                                 y3="5.665347"
                                 z3="8.910424"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.612762"
                                 y3="5.274599"
                                 z3="11.220357"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.318079"
                                 y3="1.1564"
                                 z3="10.88659"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.968504"
                                 y3="1.636305"
                                 z3="10.601461"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.16353"
                                 y3="6.751564"
                                 z3="11.305282"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.856849"
                                 y3="8.868283"
                                 z3="12.246333"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.043545"
                                 y3="6.906012"
                                 z3="14.160058"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.260977"
                                 y3="8.8076"
                                 z3="13.002758"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.156355"
                                 y3="3.83992"
                                 z3="10.807471"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.812558"
                                 y3="2.062395"
                                 z3="13.157986"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.695276"
                                 y3="1.842748"
                                 z3="14.544417"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.285218"
                                 y3="3.748516"
                                 z3="17.056891"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.358388"
                                 y3="6.812845"
                                 z3="15.925386"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.574514"
                                 y3="3.532748"
                                 z3="18.645897"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.547028"
                                 y3="4.170371"
                                 z3="16.851961"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.149841"
                                 y3="0.287251"
                                 z3="14.612358"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.399218"
                                 y3="2.896567"
                                 z3="14.4748"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.342671"
                                 y3="5.018107"
                                 z3="16.445878"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.213661"
                                 y3="7.654868"
                                 z3="16.771199"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.557991"
                                 y3="2.241147"
                                 z3="16.160176"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.857107"
                                 y3="7.434645"
                                 z3="16.269231"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.326077"
                                 y3="3.85828"
                                 z3="15.914655"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5699,2.1503,11.328;4.1077,5.3827,10.5445;3.5959,7.877,12.6753;4.2508,5.6653,8.9104;5.6128,5.2746,11.2204;2.3181,1.1564,10.8866;4.9685,1.6363,10.6015;3.1635,6.7516,11.3053;4.8568,8.8683,12.2463;4.0435,6.906,14.1601;2.261,8.8076,13.0028;3.1564,3.8399,10.8075;3.8126,2.0624,13.158;2.6953,1.8427,14.5444;3.2852,3.7485,17.0569;4.3584,6.8128,15.9254;3.5745,3.5327,18.6459;1.547,4.1704,16.852;2.1498,.2873,14.6124;1.3992,2.8966,14.4748;4.3427,5.0181,16.4459;3.2137,7.6549,16.7712;3.558,2.2411,16.1602;5.8571,7.4346,16.2692;1.3261,3.8583,15.9147;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97913082</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179863</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080182</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02644106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00762282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.571547"
                                 y3="2.150791"
                                 z3="11.325334"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.118227"
                                 y3="5.383326"
                                 z3="10.539269"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.59313"
                                 y3="7.876694"
                                 z3="12.672085"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.263046"
                                 y3="5.668895"
                                 z3="8.905905"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.622094"
                                 y3="5.272318"
                                 z3="11.218342"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.316303"
                                 y3="1.160436"
                                 z3="10.8865"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.970307"
                                 y3="1.628064"
                                 z3="10.605346"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.171416"
                                 y3="6.750905"
                                 z3="11.298335"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.852638"
                                 y3="8.87331"
                                 z3="12.250725"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.037991"
                                 y3="6.902223"
                                 z3="14.155132"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.253246"
                                 y3="8.801502"
                                 z3="12.996435"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.163481"
                                 y3="3.840921"
                                 z3="10.798955"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.80553"
                                 y3="2.076166"
                                 z3="13.157722"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.689779"
                                 y3="1.852214"
                                 z3="14.54357"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.288581"
                                 y3="3.743811"
                                 z3="17.062826"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.353664"
                                 y3="6.80977"
                                 z3="15.921087"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.594348"
                                 y3="3.529368"
                                 z3="18.649359"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.546746"
                                 y3="4.156469"
                                 z3="16.878402"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.141383"
                                 y3="0.297602"
                                 z3="14.609237"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.397391"
                                 y3="2.912334"
                                 z3="14.479288"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.336602"
                                 y3="5.013088"
                                 z3="16.435483"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.207468"
                                 y3="7.650012"
                                 z3="16.766794"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.558378"
                                 y3="2.24222"
                                 z3="16.157232"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.852055"
                                 y3="7.431392"
                                 z3="16.26559"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.31909"
                                 y3="3.852655"
                                 z3="15.94042"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5715,2.1508,11.3253;4.1182,5.3833,10.5393;3.5931,7.8767,12.6721;4.263,5.6689,8.9059;5.6221,5.2723,11.2183;2.3163,1.1604,10.8865;4.9703,1.6281,10.6053;3.1714,6.7509,11.2983;4.8526,8.8733,12.2507;4.038,6.9022,14.1551;2.2532,8.8015,12.9964;3.1635,3.8409,10.799;3.8055,2.0762,13.1577;2.6898,1.8522,14.5436;3.2886,3.7438,17.0628;4.3537,6.8098,15.9211;3.5943,3.5294,18.6494;1.5467,4.1565,16.8784;2.1414,.2976,14.6092;1.3974,2.9123,14.4793;4.3366,5.0131,16.4355;3.2075,7.65,16.7668;3.5584,2.2422,16.1572;5.8521,7.4314,16.2656;1.3191,3.8527,15.9404;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97917087</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050392</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124446</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050392</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02385039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00965154</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.564352"
                                 y3="2.157413"
                                 z3="11.323214"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.127858"
                                 y3="5.386138"
                                 z3="10.532928"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.600884"
                                 y3="7.881783"
                                 z3="12.666048"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.275831"
                                 y3="5.67174"
                                 z3="8.899852"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.630355"
                                 y3="5.267611"
                                 z3="11.215017"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.302168"
                                 y3="1.172605"
                                 z3="10.891888"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.959072"
                                 y3="1.623127"
                                 z3="10.603914"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.186503"
                                 y3="6.758622"
                                 z3="11.287773"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.867645"
                                 y3="8.874339"
                                 z3="12.256439"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.032221"
                                 y3="6.901766"
                                 z3="14.148726"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.261754"
                                 y3="8.810925"
                                 z3="12.982315"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.164997"
                                 y3="3.847345"
                                 z3="10.788578"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.795523"
                                 y3="2.092261"
                                 z3="13.157132"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.691352"
                                 y3="1.851032"
                                 z3="14.548319"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.292145"
                                 y3="3.740139"
                                 z3="17.067843"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.34184"
                                 y3="6.809995"
                                 z3="15.91603"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.613165"
                                 y3="3.530893"
                                 z3="18.652472"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.545582"
                                 y3="4.137628"
                                 z3="16.899862"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.155168"
                                 y3="0.292156"
                                 z3="14.611877"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.389658"
                                 y3="2.902179"
                                 z3="14.497427"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.326189"
                                 y3="5.011842"
                                 z3="16.423692"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.188313"
                                 y3="7.645166"
                                 z3="16.757085"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.563882"
                                 y3="2.241476"
                                 z3="16.158553"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.836793"
                                 y3="7.435238"
                                 z3="16.268117"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.31119"
                                 y3="3.833065"
                                 z3="15.96427"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5644,2.1574,11.3232;4.1279,5.3861,10.5329;3.6009,7.8818,12.666;4.2758,5.6717,8.8999;5.6304,5.2676,11.215;2.3022,1.1726,10.8919;4.9591,1.6231,10.6039;3.1865,6.7586,11.2878;4.8676,8.8743,12.2564;4.0322,6.9018,14.1487;2.2618,8.8109,12.9823;3.165,3.8473,10.7886;3.7955,2.0923,13.1571;2.6914,1.851,14.5483;3.2921,3.7401,17.0678;4.3418,6.81,15.916;3.6132,3.5309,18.6525;1.5456,4.1376,16.8999;2.1552,.2922,14.6119;1.3897,2.9022,14.4974;4.3262,5.0118,16.4237;3.1883,7.6452,16.7571;3.5639,2.2415,16.1586;5.8368,7.4352,16.2681;1.3112,3.8331,15.9643;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97933771</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107003</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039439</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03087152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00949557</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.567026"
                                 y3="2.16389"
                                 z3="11.326401"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.136159"
                                 y3="5.388955"
                                 z3="10.523885"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.601268"
                                 y3="7.883114"
                                 z3="12.659737"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.285327"
                                 y3="5.673903"
                                 z3="8.890815"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.63807"
                                 y3="5.268932"
                                 z3="11.207481"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.302528"
                                 y3="1.179941"
                                 z3="10.900303"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.961422"
                                 y3="1.619822"
                                 z3="10.613868"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.195829"
                                 y3="6.76313"
                                 z3="11.275874"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.8706"
                                 y3="8.876934"
                                 z3="12.261278"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.023682"
                                 y3="6.896805"
                                 z3="14.140231"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.260184"
                                 y3="8.811178"
                                 z3="12.971531"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.171623"
                                 y3="3.850879"
                                 z3="10.778472"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.791683"
                                 y3="2.11435"
                                 z3="13.161945"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.687364"
                                 y3="1.859259"
                                 z3="14.550309"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.294657"
                                 y3="3.731502"
                                 z3="17.074974"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.332887"
                                 y3="6.802566"
                                 z3="15.907957"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.637958"
                                 y3="3.528727"
                                 z3="18.655712"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.544325"
                                 y3="4.120837"
                                 z3="16.930734"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.148876"
                                 y3="0.300848"
                                 z3="14.60037"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.387836"
                                 y3="2.914201"
                                 z3="14.50918"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.314959"
                                 y3="5.002853"
                                 z3="16.408701"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.178536"
                                 y3="7.635926"
                                 z3="16.749654"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.559991"
                                 y3="2.232239"
                                 z3="16.164306"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.827557"
                                 y3="7.426891"
                                 z3="16.262545"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.304095"
                                 y3="3.828801"
                                 z3="15.993109"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.567,2.1639,11.3264;4.1362,5.389,10.5239;3.6013,7.8831,12.6597;4.2853,5.6739,8.8908;5.6381,5.2689,11.2075;2.3025,1.1799,10.9003;4.9614,1.6198,10.6139;3.1958,6.7631,11.2759;4.8706,8.8769,12.2613;4.0237,6.8968,14.1402;2.2602,8.8112,12.9715;3.1716,3.8509,10.7785;3.7917,2.1143,13.1619;2.6874,1.8593,14.5503;3.2947,3.7315,17.075;4.3329,6.8026,15.908;3.638,3.5287,18.6557;1.5443,4.1208,16.9307;2.1489,.3008,14.6004;1.3878,2.9142,14.5092;4.315,5.0029,16.4087;3.1785,7.6359,16.7497;3.56,2.2322,16.1643;5.8276,7.4269,16.2625;1.3041,3.8288,15.9931;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97937201</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147774</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00147774</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050844</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07215623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02453535</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.564726"
                                 y3="2.185563"
                                 z3="11.338166"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.157445"
                                 y3="5.397889"
                                 z3="10.500737"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.611012"
                                 y3="7.89172"
                                 z3="12.640155"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.311029"
                                 y3="5.674576"
                                 z3="8.866676"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.657569"
                                 y3="5.272609"
                                 z3="11.18789"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.292336"
                                 y3="1.206015"
                                 z3="10.926496"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.956167"
                                 y3="1.615279"
                                 z3="10.640279"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.224358"
                                 y3="6.781792"
                                 z3="11.242401"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.891679"
                                 y3="8.882588"
                                 z3="12.271872"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.003423"
                                 y3="6.889902"
                                 z3="14.117905"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.269053"
                                 y3="8.823632"
                                 z3="12.937322"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.184975"
                                 y3="3.865694"
                                 z3="10.75837"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.778363"
                                 y3="2.173502"
                                 z3="13.175593"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.67994"
                                 y3="1.871158"
                                 z3="14.558785"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.301328"
                                 y3="3.710309"
                                 z3="17.089372"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.304972"
                                 y3="6.78667"
                                 z3="15.887113"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.699525"
                                 y3="3.524346"
                                 z3="18.659095"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.542453"
                                 y3="4.079008"
                                 z3="17.001955"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.155129"
                                 y3="0.307669"
                                 z3="14.572617"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.372789"
                                 y3="2.918431"
                                 z3="14.548333"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.284331"
                                 y3="4.983429"
                                 z3="16.372972"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.145678"
                                 y3="7.613692"
                                 z3="16.728261"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.554333"
                                 y3="2.207189"
                                 z3="16.179692"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.797072"
                                 y3="7.410904"
                                 z3="16.252051"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.284758"
                                 y3="3.80292"
                                 z3="16.065265"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5647,2.1856,11.3382;4.1574,5.3979,10.5007;3.611,7.8917,12.6402;4.311,5.6746,8.8667;5.6576,5.2726,11.1879;2.2923,1.206,10.9265;4.9562,1.6153,10.6403;3.2244,6.7818,11.2424;4.8917,8.8826,12.2719;4.0034,6.8899,14.1179;2.2691,8.8236,12.9373;3.185,3.8657,10.7584;3.7784,2.1735,13.1756;2.6799,1.8712,14.5588;3.3013,3.7103,17.0894;4.305,6.7867,15.8871;3.6995,3.5243,18.6591;1.5425,4.079,17.002;2.1551,.3077,14.5726;1.3728,2.9184,14.5483;4.2843,4.9834,16.373;3.1457,7.6137,16.7283;3.5543,2.2072,16.1797;5.7971,7.4109,16.2521;1.2848,3.8029,16.0653;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97932933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212221</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071165</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212221</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071165</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03407761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01341434</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.562777"
                                 y3="2.199521"
                                 z3="11.345529"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.165531"
                                 y3="5.405233"
                                 z3="10.485566"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.621366"
                                 y3="7.896492"
                                 z3="12.629601"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.314728"
                                 y3="5.677339"
                                 z3="8.850307"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.667617"
                                 y3="5.278613"
                                 z3="11.168347"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.290382"
                                 y3="1.220888"
                                 z3="10.932211"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.957155"
                                 y3="1.620067"
                                 z3="10.661018"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.238127"
                                 y3="6.793326"
                                 z3="11.225818"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.913443"
                                 y3="8.876696"
                                 z3="12.273449"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.993238"
                                 y3="6.887683"
                                 z3="14.107707"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.284997"
                                 y3="8.839266"
                                 z3="12.918112"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.191171"
                                 y3="3.875707"
                                 z3="10.749301"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.763169"
                                 y3="2.201854"
                                 z3="13.18421"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.67341"
                                 y3="1.870302"
                                 z3="14.567637"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.305363"
                                 y3="3.700823"
                                 z3="17.09598"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.289133"
                                 y3="6.780757"
                                 z3="15.87786"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.728113"
                                 y3="3.522175"
                                 z3="18.660027"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.542788"
                                 y3="4.058758"
                                 z3="17.032467"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.164214"
                                 y3="0.301788"
                                 z3="14.565761"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.355789"
                                 y3="2.904732"
                                 z3="14.576693"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.268162"
                                 y3="4.97659"
                                 z3="16.35832"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.126271"
                                 y3="7.604264"
                                 z3="16.717611"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.55363"
                                 y3="2.196242"
                                 z3="16.187157"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.77907"
                                 y3="7.406098"
                                 z3="16.24934"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.274798"
                                 y3="3.781273"
                                 z3="16.099342"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5628,2.1995,11.3455;4.1655,5.4052,10.4856;3.6214,7.8965,12.6296;4.3147,5.6773,8.8503;5.6676,5.2786,11.1683;2.2904,1.2209,10.9322;4.9572,1.6201,10.661;3.2381,6.7933,11.2258;4.9134,8.8767,12.2734;3.9932,6.8877,14.1077;2.285,8.8393,12.9181;3.1912,3.8757,10.7493;3.7632,2.2019,13.1842;2.6734,1.8703,14.5676;3.3054,3.7008,17.096;4.2891,6.7808,15.8779;3.7281,3.5222,18.66;1.5428,4.0588,17.0325;2.1642,.3018,14.5658;1.3558,2.9047,14.5767;4.2682,4.9766,16.3583;3.1263,7.6043,16.7176;3.5536,2.1962,16.1872;5.7791,7.4061,16.2493;1.2748,3.7813,16.0993;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97939224</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197051</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064285</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05619697</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01865743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.554785"
                                 y3="2.219985"
                                 z3="11.354426"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.171955"
                                 y3="5.419325"
                                 z3="10.469785"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.638029"
                                 y3="7.907607"
                                 z3="12.616084"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.320694"
                                 y3="5.683751"
                                 z3="8.833139"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.67416"
                                 y3="5.291245"
                                 z3="11.151305"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.288125"
                                 y3="1.241793"
                                 z3="10.923752"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.959181"
                                 y3="1.635242"
                                 z3="10.695312"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.250774"
                                 y3="6.812679"
                                 z3="11.207585"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.947866"
                                 y3="8.867021"
                                 z3="12.269948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.982003"
                                 y3="6.890095"
                                 z3="14.094731"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.314529"
                                 y3="8.870956"
                                 z3="12.895915"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.195166"
                                 y3="3.893607"
                                 z3="10.742131"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.728018"
                                 y3="2.225593"
                                 z3="13.195098"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.662205"
                                 y3="1.848827"
                                 z3="14.586679"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.310121"
                                 y3="3.694566"
                                 z3="17.09948"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.274743"
                                 y3="6.7777"
                                 z3="15.865569"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.753477"
                                 y3="3.527237"
                                 z3="18.658703"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.544528"
                                 y3="4.042754"
                                 z3="17.051004"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.192146"
                                 y3="0.268538"
                                 z3="14.571963"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.318791"
                                 y3="2.848535"
                                 z3="14.622797"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.252478"
                                 y3="4.973231"
                                 z3="16.34177"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.10963"
                                 y3="7.597597"
                                 z3="16.705405"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.55276"
                                 y3="2.184258"
                                 z3="16.198546"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.76246"
                                 y3="7.404104"
                                 z3="16.242999"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.265817"
                                 y3="3.750236"
                                 z3="16.125247"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5548,2.22,11.3544;4.172,5.4193,10.4698;3.638,7.9076,12.6161;4.3207,5.6838,8.8331;5.6742,5.2912,11.1513;2.2881,1.2418,10.9238;4.9592,1.6352,10.6953;3.2508,6.8127,11.2076;4.9479,8.867,12.2699;3.982,6.8901,14.0947;2.3145,8.871,12.8959;3.1952,3.8936,10.7421;3.728,2.2256,13.1951;2.6622,1.8488,14.5867;3.3101,3.6946,17.0995;4.2747,6.7777,15.8656;3.7535,3.5272,18.6587;1.5445,4.0428,17.051;2.1921,.2685,14.572;1.3188,2.8485,14.6228;4.2525,4.9732,16.3418;3.1096,7.5976,16.7054;3.5528,2.1843,16.1985;5.7625,7.4041,16.243;1.2658,3.7502,16.1252;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97951639</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044358</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044358</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01566582</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00541891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.5479"
                                 y3="2.218685"
                                 z3="11.353945"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="4.174218"
                                 y3="5.421221"
                                 z3="10.474549"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="3.640537"
                                 y3="7.910915"
                                 z3="12.615089"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.325984"
                                 y3="5.681946"
                                 z3="8.837552"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.675066"
                                 y3="5.295317"
                                 z3="11.158787"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.276886"
                                 y3="1.248204"
                                 z3="10.918728"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.948295"
                                 y3="1.631252"
                                 z3="10.688543"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.249653"
                                 y3="6.815027"
                                 z3="11.208606"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.951161"
                                 y3="8.868548"
                                 z3="12.267329"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.982739"
                                 y3="6.895293"
                                 z3="14.095844"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.318476"
                                 y3="8.876597"
                                 z3="12.893422"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.196083"
                                 y3="3.896937"
                                 z3="10.749885"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.72466"
                                 y3="2.212972"
                                 z3="13.193835"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="2.663591"
                                 y3="1.838844"
                                 z3="14.590137"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.312412"
                                 y3="3.696753"
                                 z3="17.095855"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.273848"
                                 y3="6.782865"
                                 z3="15.866648"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.748882"
                                 y3="3.529056"
                                 z3="18.657001"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.547262"
                                 y3="4.045754"
                                 z3="17.038476"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.198984"
                                 y3="0.256813"
                                 z3="14.580829"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.316339"
                                 y3="2.832869"
                                 z3="14.626032"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.255727"
                                 y3="4.978755"
                                 z3="16.345237"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.106687"
                                 y3="7.601128"
                                 z3="16.705292"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.55818"
                                 y3="2.18495"
                                 z3="16.1983"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.76023"
                                 y3="7.411869"
                                 z3="16.2453"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.27064"
                                 y3="3.743915"
                                 z3="16.11415"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="HO18V6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">593.6382000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5479,2.2187,11.3539;4.1742,5.4212,10.4745;3.6405,7.9109,12.6151;4.326,5.6819,8.8376;5.6751,5.2953,11.1588;2.2769,1.2482,10.9187;4.9483,1.6313,10.6885;3.2497,6.815,11.2086;4.9512,8.8685,12.2673;3.9827,6.8953,14.0958;2.3185,8.8766,12.8934;3.1961,3.8969,10.7499;3.7247,2.213,13.1938;2.6636,1.8388,14.5901;3.3124,3.6968,17.0959;4.2738,6.7829,15.8666;3.7489,3.5291,18.657;1.5473,4.0458,17.0385;2.199,.2568,14.5808;1.3163,2.8329,14.626;4.2557,4.9788,16.3452;3.1067,7.6011,16.7053;3.5582,2.185,16.1983;5.7602,7.4119,16.2453;1.2706,3.7439,16.1141;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.97957564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079512</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079512</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023662</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00753520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306379</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-5</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">V V V O O O O O O O O O O V V V O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="25">50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">14136.9835 15559.8687 26618.6131</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">45.032</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">37.013</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">105.221</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">187.266</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">59.408</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">61.185</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">87.631</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">93.592</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">3769.17</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">680.51</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">4620.80</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.912572</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">V V V O O O O O O O O O O V V V O O O O O O O O H</array>
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               <property>
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                               size="2"
                               units="nonsi:cm-1">-27.723 -11.734</array>
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                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">-25.038 -3.034</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">0.029 0.007</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">-0.004 -0.013</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">-0.003 -0.001</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">0.841 0.209</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">-0.00043301 -0.00000904</array>
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                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">18.251169 25.946159</array>
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                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">45.032</scalar>
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                                   units="nonsi2:cal.mol-1.K-1">37.013</scalar>
                           <scalar dataType="xsd:double"
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                                   units="nonsi2:cal.mol-1.K-1">105.221</scalar>
                           <scalar dataType="xsd:double"
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                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">59.408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">61.185</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">87.631</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">93.592</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="3.5479"
                        y3="2.218685"
                        z3="11.353945"/>
                  <atom elementType="V"
                        id="a2"
                        x3="4.174218"
                        y3="5.421221"
                        z3="10.474549"/>
                  <atom elementType="V"
                        id="a3"
                        x3="3.640537"
                        y3="7.910915"
                        z3="12.615089"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.325984"
                        y3="5.681946"
                        z3="8.837552"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.675066"
                        y3="5.295317"
                        z3="11.158787"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.276886"
                        y3="1.248204"
                        z3="10.918728"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.948295"
                        y3="1.631252"
                        z3="10.688543"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.249653"
                        y3="6.815027"
                        z3="11.208606"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.951161"
                        y3="8.868548"
                        z3="12.267329"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.982739"
                        y3="6.895293"
                        z3="14.095844"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.318476"
                        y3="8.876597"
                        z3="12.893422"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.196083"
                        y3="3.896937"
                        z3="10.749885"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.72466"
                        y3="2.212972"
                        z3="13.193835"/>
                  <atom elementType="V"
                        id="a14"
                        x3="2.663591"
                        y3="1.838844"
                        z3="14.590137"/>
                  <atom elementType="V"
                        id="a15"
                        x3="3.312412"
                        y3="3.696753"
                        z3="17.095855"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.273848"
                        y3="6.782865"
                        z3="15.866648"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.748882"
                        y3="3.529056"
                        z3="18.657001"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.547262"
                        y3="4.045754"
                        z3="17.038476"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.198984"
                        y3="0.256813"
                        z3="14.580829"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.316339"
                        y3="2.832869"
                        z3="14.626032"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.255727"
                        y3="4.978755"
                        z3="16.345237"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.106687"
                        y3="7.601128"
                        z3="16.705292"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.55818"
                        y3="2.18495"
                        z3="16.1983"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.76023"
                        y3="7.411869"
                        z3="16.2453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.27064"
                        y3="3.743915"
                        z3="16.11415"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="HO18V6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">593.6382000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.17O.6V/h1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO18V6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;1;2;3;14;16;15/rA:25nVVVO1O1O1O1OO1OO1OOVVVO1OO1O1OO1OO1H/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s18;/rC:3.5479,2.2187,11.3539;4.1742,5.4212,10.4745;3.6405,7.9109,12.6151;4.326,5.6819,8.8376;5.6751,5.2953,11.1588;2.2769,1.2482,10.9187;4.9483,1.6313,10.6885;3.2497,6.815,11.2086;4.9512,8.8685,12.2673;3.9827,6.8953,14.0958;2.3185,8.8766,12.8934;3.1961,3.8969,10.7499;3.7247,2.213,13.1938;2.6636,1.8388,14.5901;3.3124,3.6968,17.0959;4.2738,6.7829,15.8666;3.7489,3.5291,18.657;1.5473,4.0458,17.0385;2.199,.2568,14.5808;1.3163,2.8329,14.626;4.2557,4.9788,16.3452;3.1067,7.6011,16.7053;3.5582,2.185,16.1983;5.7602,7.4119,16.2453;1.2706,3.7439,16.1141;/R:/0/N:18,17,19,20,22,24,6,7,9,11,4,5,23,21,13,10,12,8,15,14,16,1,3,2/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.418 -6.289 -6.267 -6.055 -6.008 -5.882 -5.727 -5.663 -5.564 -5.530 -3.146 -2.955 -2.508 -2.454 -2.203 -2.181 -1.973 -1.907 -1.762 -1.663</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000038161</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00017503315417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00009329954535</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">V V V O O O O O O O O O O V V V O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.7367 1.7386 1.7352 -0.8629 -0.8233 -0.8347 -0.8396 -1.0230 -0.8471 -0.9944 -0.8503 -1.0206 -1.0074 1.7765 1.8764 1.7489 -0.7469 -0.7758 -0.8070 -0.8485 -0.9855 -0.8205 -0.9818 -0.8362 0.2932</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="25">1.9846 1.9841 1.9859 1.9634 1.9651 1.9652 1.9651 1.9512 1.9632 1.9508 1.9642 1.9503 1.9530 1.9756 1.9611 1.9828 1.9803 1.8997 1.9709 1.9674 1.9539 1.9664 1.9585 1.9666 0.5554</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="25">6.2041 6.2064 6.2079 4.8766 4.8343 4.8458 4.8509 5.0487 4.8606 5.0225 4.8628 5.0479 5.0318 6.1774 6.1321 6.1939 4.7395 4.8459 4.8115 4.8556 5.0091 4.8300 4.9978 4.8458 0.1514</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="25">3.0746 3.0709 3.0711 0.0230 0.0240 0.0238 0.0236 0.0231 0.0233 0.0212 0.0233 0.0224 0.0225 3.0705 3.0304 3.0744 0.0270 0.0301 0.0246 0.0254 0.0225 0.0241 0.0255 0.0238 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="25">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="25">V V V O O O O O O O O O O V V V O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="25">2.003152 1.999765 2.006598 -0.977248 -0.953179 -0.956156 -0.958895 -1.042938 -0.968582 -1.035046 -0.966487 -1.044734 -1.028086 2.006754 2.041284 2.013730 -0.858698 -0.627144 -0.925506 -0.875975 -1.011656 -0.943396 -0.988713 -0.951391 0.042544</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="25">1.612984 1.614386 1.606538 -0.882427 -0.835869 -0.855915 -0.853449 -0.880989 -0.862671 -0.793310 -0.870983 -0.868360 -0.840799 1.599958 1.618706 1.605748 -0.725752 -0.753139 -0.811274 -0.780532 -0.817079 -0.835628 -0.840496 -0.851156 0.301508</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="25">1.682938 1.660091 1.710659 -0.882819 -0.838241 -0.854834 -0.870744 -0.915087 -0.889875 -0.862447 -0.888709 -0.921452 -0.883328 1.693272 1.702858 1.693851 -0.729640 -0.832423 -0.824112 -0.882894 -0.886745 -0.854557 -0.884682 -0.864246 0.423165</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-88.55982906 -118.19281304 -319.04276655</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">351.56887130</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1661.39663015 -522.00950877 -1291.53529230 1202.38100722 -1768.32531519 -2863.77763737</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-130.7937</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">198.8118</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-60.8635</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-189.4680</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-34.8219</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-217.1353</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP, 2p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:04  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:04  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Sep07-2020 19:35:05  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-5</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.75316116</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.84036430</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.93694580</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.96466668</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97304599</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97521039</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97621913</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97741859</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97804141</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97828015</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97875516</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97899367</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97922568</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97905638</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97912757</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97919827</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97913082</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97917087</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97933771</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97937201</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97932933</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97939224</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97951639</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.97957564</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
