<?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">2019-04-25</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">Feb10-2023 20:06:00</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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-0.2366"
                        y3="-2.4557"
                        z3="2.7006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5666"
                        y3="-1.9333"
                        z3="2.9530"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.0762"
                        y3="2.3462"
                        z3="-2.5915"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5149"
                        y3="1.0305"
                        z3="-3.6258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.2056"
                        y3="0.5150"
                        z3="-3.5451"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.6901"
                        y3="2.1597"
                        z3="-0.3666"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.7628"
                        y3="1.1068"
                        z3="-1.2189"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-1.5602"
                        y3="-2.5813"
                        z3="-0.8485"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-2.8432"
                        y3="0.4213"
                        z3="-1.8519"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.9144"
                        y3="-1.5236"
                        z3="-1.7173"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.3575"
                        y3="-0.1571"
                        z3="2.5295"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.1355"
                        y3="-2.5069"
                        z3="-1.8245"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.3724"
                        y3="-0.2559"
                        z3="1.5658"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.4243"
                        y3="-0.2575"
                        z3="-0.2282"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.7292"
                        y3="1.0451"
                        z3="-0.6367"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.9402"
                        y3="1.8434"
                        z3="1.1844"/>
                  <atom elementType="P"
                        id="a17"
                        x3="-0.2860"
                        y3="0.5763"
                        z3="0.4416"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.2322"
                        y3="-4.1537"
                        z3="-1.1316"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.2484"
                        y3="0.9821"
                        z3="-1.0195"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.4673"
                        y3="1.4030"
                        z3="1.3843"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.6345"
                        y3="3.0794"
                        z3="-1.7580"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.3599"
                        y3="3.6465"
                        z3="-3.6531"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.6168"
                        y3="1.9484"
                        z3="-1.7507"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.3132"
                        y3="-1.4893"
                        z3="3.6558"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.3032"
                        y3="0.5921"
                        z3="4.0867"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.9835"
                        y3="-2.7583"
                        z3="0.9731"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.6303"
                        y3="3.5499"
                        z3="0.0761"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.2672"
                        y3="-4.0293"
                        z3="3.4280"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.9675"
                        y3="-0.7569"
                        z3="2.3097"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3965"
                        y3="2.4258"
                        z3="0.5354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="HMo6O22P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">958.6005610000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2366,-2.4557,2.7006;1.5666,-1.9333,2.953;.0762,2.3462,-2.5915;.5149,1.0305,-3.6258;-3.2056,.515,-3.5451;2.6901,2.1597,-.3666;3.7628,1.1068,-1.2189;-1.5602,-2.5813,-.8485;-2.8432,.4213,-1.8519;-2.9144,-1.5236,-1.7173;2.3575,-.1571,2.5295;-.1355,-2.5069,-1.8245;.3724,-.2559,1.5658;-1.4243,-.2575,-.2282;.7292,1.0451,-.6367;-.9402,1.8434,1.1844;-.286,.5763,.4416;-2.2322,-4.1537,-1.1316;-4.2484,.9821,-1.0195;2.4673,1.403,1.3843;1.6345,3.0794,-1.758;-.3599,3.6465,-3.6531;-1.6168,1.9484,-1.7507;-1.3132,-1.4893,3.6558;2.3032,.5921,4.0867;-.9835,-2.7583,.9731;3.6303,3.5499,.0761;-.2672,-4.0293,3.428;3.9675,-.7569,2.3097;-1.3965,2.4258,.5354;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3420" startLine="3418">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3424" startLine="3422">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3433" startLine="3426">
                     <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="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb10-2023 20:05:58</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">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</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">Feb10-2023 20:05:59</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="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.P</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb10-2023 20:05:57</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">Phosphorus</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">Feb10-2023 20:05:56</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">-9.00829517</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233731</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">0.00085725</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">0.00233731</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085725</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01131234</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">0.00328479</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="Mo"
                                 id="a1"
                                 x3="-0.23716"
                                 y3="-2.455855"
                                 z3="2.700091"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.565712"
                                 y3="-1.932966"
                                 z3="2.952531"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.074432"
                                 y3="2.342549"
                                 z3="-2.591542"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.508378"
                                 y3="1.022004"
                                 z3="-3.620274"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.202783"
                                 y3="0.51933"
                                 z3="-3.542355"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.689541"
                                 y3="2.156427"
                                 z3="-0.367875"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.759109"
                                 y3="1.099426"
                                 z3="-1.21707"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.554719"
                                 y3="-2.578334"
                                 z3="-0.851264"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.843904"
                                 y3="0.423228"
                                 z3="-1.849284"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.910682"
                                 y3="-1.522352"
                                 z3="-1.719519"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.356539"
                                 y3="-0.156739"
                                 z3="2.529609"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.129452"
                                 y3="-2.49603"
                                 z3="-1.824267"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.370536"
                                 y3="-0.25447"
                                 z3="1.567386"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.425634"
                                 y3="-0.255684"
                                 z3="-0.225261"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726916"
                                 y3="1.044678"
                                 z3="-0.634504"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.941842"
                                 y3="1.846845"
                                 z3="1.187269"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.288315"
                                 y3="0.578652"
                                 z3="0.444674"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.22092"
                                 y3="-4.151274"
                                 z3="-1.138962"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.249747"
                                 y3="0.980734"
                                 z3="-1.017605"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.465851"
                                 y3="1.403571"
                                 z3="1.384549"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.634921"
                                 y3="3.074718"
                                 z3="-1.761226"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.359625"
                                 y3="3.639775"
                                 z3="-3.656369"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.618277"
                                 y3="1.950865"
                                 z3="-1.747456"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.313081"
                                 y3="-1.489238"
                                 z3="3.654028"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.302687"
                                 y3="0.5916"
                                 z3="4.086064"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.981699"
                                 y3="-2.757588"
                                 z3="0.971482"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.631434"
                                 y3="3.545555"
                                 z3="0.071032"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.26786"
                                 y3="-4.029058"
                                 z3="3.426215"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.965604"
                                 y3="-0.756336"
                                 z3="2.308628"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397065"
                                 y3="2.428335"
                                 z3="0.537112"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2372,-2.4559,2.7001;1.5657,-1.933,2.9525;.0744,2.3425,-2.5915;.5084,1.022,-3.6203;-3.2028,.5193,-3.5424;2.6895,2.1564,-.3679;3.7591,1.0994,-1.2171;-1.5547,-2.5783,-.8513;-2.8439,.4232,-1.8493;-2.9107,-1.5224,-1.7195;2.3565,-.1567,2.5296;-.1295,-2.496,-1.8243;.3705,-.2545,1.5674;-1.4256,-.2557,-.2253;.7269,1.0447,-.6345;-.9418,1.8468,1.1873;-.2883,.5787,.4447;-2.2209,-4.1513,-1.139;-4.2497,.9807,-1.0176;2.4659,1.4036,1.3845;1.6349,3.0747,-1.7612;-.3596,3.6398,-3.6564;-1.6183,1.9509,-1.7475;-1.3131,-1.4892,3.654;2.3027,.5916,4.0861;-.9817,-2.7576,.9715;3.6314,3.5456,.071;-.2679,-4.0291,3.4262;3.9656,-.7563,2.3086;-1.3971,2.4283,.5371;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00829434</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109149</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">0.00028007</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">0.00109149</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028007</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01331237</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">0.00379721</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="Mo"
                                 id="a1"
                                 x3="-0.236379"
                                 y3="-2.457442"
                                 z3="2.698699"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.566124"
                                 y3="-1.933068"
                                 z3="2.950402"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.073969"
                                 y3="2.33643"
                                 z3="-2.592853"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.503049"
                                 y3="1.008692"
                                 z3="-3.613942"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.202363"
                                 y3="0.524884"
                                 z3="-3.539133"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.688514"
                                 y3="2.154267"
                                 z3="-0.367828"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.757335"
                                 y3="1.093125"
                                 z3="-1.212169"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.550824"
                                 y3="-2.574411"
                                 z3="-0.854187"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.845654"
                                 y3="0.426572"
                                 z3="-1.845953"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.90895"
                                 y3="-1.519804"
                                 z3="-1.720929"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.355373"
                                 y3="-0.155485"
                                 z3="2.530008"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.124836"
                                 y3="-2.483261"
                                 z3="-1.824843"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.368465"
                                 y3="-0.253346"
                                 z3="1.569305"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.428481"
                                 y3="-0.253282"
                                 z3="-0.221504"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.725242"
                                 y3="1.044259"
                                 z3="-0.631963"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.942814"
                                 y3="1.849875"
                                 z3="1.18964"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.290447"
                                 y3="0.580467"
                                 z3="0.447557"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.21045"
                                 y3="-4.148651"
                                 z3="-1.147936"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.251965"
                                 y3="0.982205"
                                 z3="-1.014321"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.462598"
                                 y3="1.406272"
                                 z3="1.386522"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.635978"
                                 y3="3.069124"
                                 z3="-1.765689"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.357551"
                                 y3="3.629132"
                                 z3="-3.663895"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.619026"
                                 y3="1.953785"
                                 z3="-1.744455"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.311816"
                                 y3="-1.491607"
                                 z3="3.653404"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.301611"
                                 y3="0.590834"
                                 z3="4.087058"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.980435"
                                 y3="-2.757116"
                                 z3="0.969492"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.630914"
                                 y3="3.543996"
                                 z3="0.06706"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.266266"
                                 y3="-4.031057"
                                 z3="3.423423"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.964514"
                                 y3="-0.753565"
                                 z3="2.307222"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.396536"
                                 y3="2.430548"
                                 z3="0.537648"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2364,-2.4574,2.6987;1.5661,-1.9331,2.9504;.074,2.3364,-2.5929;.503,1.0087,-3.6139;-3.2024,.5249,-3.5391;2.6885,2.1543,-.3678;3.7573,1.0931,-1.2122;-1.5508,-2.5744,-.8542;-2.8457,.4266,-1.846;-2.9089,-1.5198,-1.7209;2.3554,-.1555,2.53;-.1248,-2.4833,-1.8248;.3685,-.2533,1.5693;-1.4285,-.2533,-.2215;.7252,1.0443,-.632;-.9428,1.8499,1.1896;-.2904,.5805,.4476;-2.2104,-4.1487,-1.1479;-4.252,.9822,-1.0143;2.4626,1.4063,1.3865;1.636,3.0691,-1.7657;-.3576,3.6291,-3.6639;-1.619,1.9538,-1.7445;-1.3118,-1.4916,3.6534;2.3016,.5908,4.0871;-.9804,-2.7571,.9695;3.6309,3.544,.0671;-.2663,-4.0311,3.4234;3.9645,-.7536,2.3072;-1.3965,2.4305,.5376;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00827286</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114063</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">0.00037525</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">0.00114063</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037525</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02107211</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">0.00605175</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="Mo"
                                 id="a1"
                                 x3="-0.235154"
                                 y3="-2.459936"
                                 z3="2.696486"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.56676"
                                 y3="-1.933203"
                                 z3="2.947033"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.073167"
                                 y3="2.326667"
                                 z3="-2.594875"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.494444"
                                 y3="0.987619"
                                 z3="-3.603731"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.201574"
                                 y3="0.533752"
                                 z3="-3.534009"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.686875"
                                 y3="2.150761"
                                 z3="-0.367791"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.754447"
                                 y3="1.08305"
                                 z3="-1.204402"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.544554"
                                 y3="-2.568117"
                                 z3="-0.858851"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.84839"
                                 y3="0.431885"
                                 z3="-1.840659"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.906103"
                                 y3="-1.515724"
                                 z3="-1.723234"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353517"
                                 y3="-0.153488"
                                 z3="2.530623"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.117461"
                                 y3="-2.462883"
                                 z3="-1.825653"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.365175"
                                 y3="-0.251571"
                                 z3="1.572339"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.432985"
                                 y3="-0.249495"
                                 z3="-0.215522"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722558"
                                 y3="1.043565"
                                 z3="-0.627927"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.944362"
                                 y3="1.85469"
                                 z3="1.1934"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.293842"
                                 y3="0.583346"
                                 z3="0.452141"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.193678"
                                 y3="-4.144326"
                                 z3="-1.162247"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.255476"
                                 y3="0.9845"
                                 z3="-1.009139"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.457393"
                                 y3="1.410518"
                                 z3="1.389589"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.637628"
                                 y3="3.060145"
                                 z3="-1.772763"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.354375"
                                 y3="3.612109"
                                 z3="-3.675726"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.620194"
                                 y3="1.958437"
                                 z3="-1.739663"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.309822"
                                 y3="-1.495317"
                                 z3="3.652371"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.299904"
                                 y3="0.589653"
                                 z3="4.088591"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.978408"
                                 y3="-2.756341"
                                 z3="0.966312"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.63012"
                                 y3="3.541398"
                                 z3="0.060681"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.26378"
                                 y3="-4.034194"
                                 z3="3.418991"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.962763"
                                 y3="-0.749168"
                                 z3="2.304986"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3957"
                                 y3="2.434034"
                                 z3="0.538487"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2352,-2.4599,2.6965;1.5668,-1.9332,2.947;.0732,2.3267,-2.5949;.4944,.9876,-3.6037;-3.2016,.5338,-3.534;2.6869,2.1508,-.3678;3.7544,1.0831,-1.2044;-1.5446,-2.5681,-.8589;-2.8484,.4319,-1.8407;-2.9061,-1.5157,-1.7232;2.3535,-.1535,2.5306;-.1175,-2.4629,-1.8257;.3652,-.2516,1.5723;-1.433,-.2495,-.2155;.7226,1.0436,-.6279;-.9444,1.8547,1.1934;-.2938,.5833,.4521;-2.1937,-4.1443,-1.1622;-4.2555,.9845,-1.0091;2.4574,1.4105,1.3896;1.6376,3.0601,-1.7728;-.3544,3.6121,-3.6757;-1.6202,1.9584,-1.7397;-1.3098,-1.4953,3.6524;2.2999,.5897,4.0886;-.9784,-2.7563,.9663;3.6301,3.5414,.0607;-.2638,-4.0342,3.419;3.9628,-.7492,2.305;-1.3957,2.434,.5385;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00822504</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230059</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">0.00077010</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">0.00230059</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077010</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01169316</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">0.00355949</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="Mo"
                                 id="a1"
                                 x3="-0.232271"
                                 y3="-2.462801"
                                 z3="2.694255"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.569613"
                                 y3="-1.934452"
                                 z3="2.9421"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.076214"
                                 y3="2.320175"
                                 z3="-2.59789"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.496941"
                                 y3="0.975926"
                                 z3="-3.600248"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.205318"
                                 y3="0.536033"
                                 z3="-3.532625"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.685206"
                                 y3="2.152929"
                                 z3="-0.36434"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.756953"
                                 y3="1.085088"
                                 z3="-1.195786"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.547273"
                                 y3="-2.565841"
                                 z3="-0.85909"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.849854"
                                 y3="0.434747"
                                 z3="-1.83951"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.909605"
                                 y3="-1.512971"
                                 z3="-1.721626"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353137"
                                 y3="-0.152132"
                                 z3="2.530295"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.120468"
                                 y3="-2.458013"
                                 z3="-1.826294"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.363681"
                                 y3="-0.250786"
                                 z3="1.574131"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.435939"
                                 y3="-0.24758"
                                 z3="-0.213503"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722765"
                                 y3="1.043708"
                                 z3="-0.626189"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.94471"
                                 y3="1.856376"
                                 z3="1.193364"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.29488"
                                 y3="0.584019"
                                 z3="0.453256"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.194589"
                                 y3="-4.142583"
                                 z3="-1.1652"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.255654"
                                 y3="0.990117"
                                 z3="-1.007157"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.452931"
                                 y3="1.415538"
                                 z3="1.39386"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.638916"
                                 y3="3.057005"
                                 z3="-1.775568"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.349189"
                                 y3="3.600706"
                                 z3="-3.685757"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.618281"
                                 y3="1.959162"
                                 z3="-1.740778"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.306045"
                                 y3="-1.501155"
                                 z3="3.654554"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.300338"
                                 y3="0.586802"
                                 z3="4.090579"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.979508"
                                 y3="-2.756572"
                                 z3="0.965409"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.625251"
                                 y3="3.546308"
                                 z3="0.06301"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.257993"
                                 y3="-4.038477"
                                 z3="3.414378"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.963266"
                                 y3="-0.744567"
                                 z3="2.300909"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.394742"
                                 y3="2.435656"
                                 z3="0.537301"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2323,-2.4628,2.6943;1.5696,-1.9345,2.9421;.0762,2.3202,-2.5979;.4969,.9759,-3.6002;-3.2053,.536,-3.5326;2.6852,2.1529,-.3643;3.757,1.0851,-1.1958;-1.5473,-2.5658,-.8591;-2.8499,.4347,-1.8395;-2.9096,-1.513,-1.7216;2.3531,-.1521,2.5303;-.1205,-2.458,-1.8263;.3637,-.2508,1.5741;-1.4359,-.2476,-.2135;.7228,1.0437,-.6262;-.9447,1.8564,1.1934;-.2949,.584,.4533;-2.1946,-4.1426,-1.1652;-4.2557,.9901,-1.0072;2.4529,1.4155,1.3939;1.6389,3.057,-1.7756;-.3492,3.6007,-3.6858;-1.6183,1.9592,-1.7408;-1.306,-1.5012,3.6546;2.3003,.5868,4.0906;-.9795,-2.7566,.9654;3.6253,3.5463,.063;-.258,-4.0385,3.4144;3.9633,-.7446,2.3009;-1.3947,2.4357,.5373;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00820973</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193302</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">0.00057891</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">0.00193302</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057891</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09090581</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">0.03014736</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="Mo"
                                 id="a1"
                                 x3="-0.207866"
                                 y3="-2.484569"
                                 z3="2.674987"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.594904"
                                 y3="-1.945277"
                                 z3="2.896729"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.10641"
                                 y3="2.268115"
                                 z3="-2.623515"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.530256"
                                 y3="0.888431"
                                 z3="-3.576801"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.23949"
                                 y3="0.547779"
                                 z3="-3.524692"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.669651"
                                 y3="2.175555"
                                 z3="-0.331683"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.781501"
                                 y3="1.115307"
                                 z3="-1.121201"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.577709"
                                 y3="-2.551524"
                                 z3="-0.856538"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.858816"
                                 y3="0.45457"
                                 z3="-1.835262"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.944181"
                                 y3="-1.492136"
                                 z3="-1.703637"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.351129"
                                 y3="-0.14204"
                                 z3="2.524233"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.155908"
                                 y3="-2.434524"
                                 z3="-1.831644"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.351624"
                                 y3="-0.243569"
                                 z3="1.586976"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.454885"
                                 y3="-0.233308"
                                 z3="-0.202034"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.72597"
                                 y3="1.044465"
                                 z3="-0.61395"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.946945"
                                 y3="1.868597"
                                 z3="1.192126"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.301928"
                                 y3="0.589323"
                                 z3="0.459738"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.221826"
                                 y3="-4.12915"
                                 z3="-1.174917"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.248391"
                                 y3="1.039211"
                                 z3="-0.992676"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.413163"
                                 y3="1.457275"
                                 z3="1.430227"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.64963"
                                 y3="3.03492"
                                 z3="-1.793916"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.302166"
                                 y3="3.5098"
                                 z3="-3.764002"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.597577"
                                 y3="1.957835"
                                 z3="-1.758837"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.271197"
                                 y3="-1.549027"
                                 z3="3.674629"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.308444"
                                 y3="0.55823"
                                 z3="4.10439"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.992414"
                                 y3="-2.758281"
                                 z3="0.960361"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.574478"
                                 y3="3.594235"
                                 z3="0.09359"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.2066"
                                 y3="-4.071963"
                                 z3="3.373149"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.967382"
                                 y3="-0.705606"
                                 z3="2.259409"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.38775"
                                 y3="2.449693"
                                 z3="0.530599"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2079,-2.4846,2.675;1.5949,-1.9453,2.8967;.1064,2.2681,-2.6235;.5303,.8884,-3.5768;-3.2395,.5478,-3.5247;2.6697,2.1756,-.3317;3.7815,1.1153,-1.1212;-1.5777,-2.5515,-.8565;-2.8588,.4546,-1.8353;-2.9442,-1.4921,-1.7036;2.3511,-.142,2.5242;-.1559,-2.4345,-1.8316;.3516,-.2436,1.587;-1.4549,-.2333,-.202;.726,1.0445,-.6139;-.9469,1.8686,1.1921;-.3019,.5893,.4597;-2.2218,-4.1292,-1.1749;-4.2484,1.0392,-.9927;2.4132,1.4573,1.4302;1.6496,3.0349,-1.7939;-.3022,3.5098,-3.764;-1.5976,1.9578,-1.7588;-1.2712,-1.549,3.6746;2.3084,.5582,4.1044;-.9924,-2.7583,.9604;3.5745,3.5942,.0936;-.2066,-4.072,3.3731;3.9674,-.7056,2.2594;-1.3878,2.4497,.5306;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00785045</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00418385</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">0.00120355</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">0.00418385</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120355</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01322030</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">0.00395704</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="Mo"
                                 id="a1"
                                 x3="-0.21194"
                                 y3="-2.48079"
                                 z3="2.677934"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.592181"
                                 y3="-1.945965"
                                 z3="2.898193"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.104273"
                                 y3="2.275803"
                                 z3="-2.62143"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.530235"
                                 y3="0.901651"
                                 z3="-3.581458"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.236568"
                                 y3="0.541187"
                                 z3="-3.528013"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.670342"
                                 y3="2.175223"
                                 z3="-0.333242"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.782321"
                                 y3="1.118566"
                                 z3="-1.126704"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.576563"
                                 y3="-2.555303"
                                 z3="-0.854697"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.855879"
                                 y3="0.449571"
                                 z3="-1.838899"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.941858"
                                 y3="-1.496148"
                                 z3="-1.703482"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.351859"
                                 y3="-0.145164"
                                 z3="2.522785"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.15479"
                                 y3="-2.443702"
                                 z3="-1.82996"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.351472"
                                 y3="-0.242749"
                                 z3="1.586456"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.449939"
                                 y3="-0.235474"
                                 z3="-0.205259"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726078"
                                 y3="1.044166"
                                 z3="-0.616459"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.945377"
                                 y3="1.868544"
                                 z3="1.191144"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.300692"
                                 y3="0.589374"
                                 z3="0.45821"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.225613"
                                 y3="-4.131383"
                                 z3="-1.167459"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.244439"
                                 y3="1.033539"
                                 z3="-0.995326"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.415578"
                                 y3="1.453191"
                                 z3="1.42745"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.648088"
                                 y3="3.038831"
                                 z3="-1.790576"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.305815"
                                 y3="3.522912"
                                 z3="-3.754643"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.598815"
                                 y3="1.954705"
                                 z3="-1.76191"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.273239"
                                 y3="-1.54197"
                                 z3="3.675746"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.312874"
                                 y3="0.555077"
                                 z3="4.102436"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.994796"
                                 y3="-2.757025"
                                 z3="0.963205"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.57246"
                                 y3="3.593323"
                                 z3="0.097818"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.212352"
                                 y3="-4.067205"
                                 z3="3.376911"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.966059"
                                 y3="-0.711894"
                                 z3="2.25518"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.386251"
                                 y3="2.451474"
                                 z3="0.531887"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2119,-2.4808,2.6779;1.5922,-1.946,2.8982;.1043,2.2758,-2.6214;.5302,.9017,-3.5815;-3.2366,.5412,-3.528;2.6703,2.1752,-.3332;3.7823,1.1186,-1.1267;-1.5766,-2.5553,-.8547;-2.8559,.4496,-1.8389;-2.9419,-1.4961,-1.7035;2.3519,-.1452,2.5228;-.1548,-2.4437,-1.83;.3515,-.2427,1.5865;-1.4499,-.2355,-.2053;.7261,1.0442,-.6165;-.9454,1.8685,1.1911;-.3007,.5894,.4582;-2.2256,-4.1314,-1.1675;-4.2444,1.0335,-.9953;2.4156,1.4532,1.4275;1.6481,3.0388,-1.7906;-.3058,3.5229,-3.7546;-1.5988,1.9547,-1.7619;-1.2732,-1.542,3.6757;2.3129,.5551,4.1024;-.9948,-2.757,.9632;3.5725,3.5933,.0978;-.2124,-4.0672,3.3769;3.9661,-.7119,2.2552;-1.3863,2.4515,.5319;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00791230</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00278072</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">0.00074066</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">0.00278072</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01962858</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">0.00667528</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="Mo"
                                 id="a1"
                                 x3="-0.217982"
                                 y3="-2.474299"
                                 z3="2.682393"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.589006"
                                 y3="-1.948099"
                                 z3="2.897069"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.103655"
                                 y3="2.286487"
                                 z3="-2.619922"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.53505"
                                 y3="0.92128"
                                 z3="-3.58977"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.234724"
                                 y3="0.529887"
                                 z3="-3.533479"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.671133"
                                 y3="2.175891"
                                 z3="-0.333445"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.787827"
                                 y3="1.127498"
                                 z3="-1.130069"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.576625"
                                 y3="-2.561579"
                                 z3="-0.851227"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.851119"
                                 y3="0.441301"
                                 z3="-1.845389"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.940143"
                                 y3="-1.502244"
                                 z3="-1.701445"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353363"
                                 y3="-0.150829"
                                 z3="2.518933"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.155801"
                                 y3="-2.460894"
                                 z3="-1.828347"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.350089"
                                 y3="-0.239961"
                                 z3="1.586435"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440499"
                                 y3="-0.238417"
                                 z3="-0.211232"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726802"
                                 y3="1.043765"
                                 z3="-0.619861"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.945774"
                                 y3="1.8690"
                                 z3="1.189183"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.299151"
                                 y3="0.590749"
                                 z3="0.456158"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.235801"
                                 y3="-4.134607"
                                 z3="-1.152768"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.236228"
                                 y3="1.026066"
                                 z3="-0.998127"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.417244"
                                 y3="1.448671"
                                 z3="1.42529"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.647236"
                                 y3="3.043998"
                                 z3="-1.785587"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.308356"
                                 y3="3.542026"
                                 z3="-3.742115"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.598784"
                                 y3="1.947366"
                                 z3="-1.771409"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.273673"
                                 y3="-1.531361"
                                 z3="3.681227"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.323935"
                                 y3="0.545804"
                                 z3="4.099577"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.0007"
                                 y3="-2.753479"
                                 z3="0.968336"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.563896"
                                 y3="3.595723"
                                 z3="0.108578"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.219696"
                                 y3="-4.059948"
                                 z3="3.380988"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.963684"
                                 y3="-0.721554"
                                 z3="2.241476"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.38897"
                                 y3="2.454126"
                                 z3="0.534385"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.218,-2.4743,2.6824;1.589,-1.9481,2.8971;.1037,2.2865,-2.6199;.5351,.9213,-3.5898;-3.2347,.5299,-3.5335;2.6711,2.1759,-.3334;3.7878,1.1275,-1.1301;-1.5766,-2.5616,-.8512;-2.8511,.4413,-1.8454;-2.9401,-1.5022,-1.7014;2.3534,-.1508,2.5189;-.1558,-2.4609,-1.8283;.3501,-.24,1.5864;-1.4405,-.2384,-.2112;.7268,1.0438,-.6199;-.9458,1.869,1.1892;-.2992,.5907,.4562;-2.2358,-4.1346,-1.1528;-4.2362,1.0261,-.9981;2.4172,1.4487,1.4253;1.6472,3.044,-1.7856;-.3084,3.542,-3.7421;-1.5988,1.9474,-1.7714;-1.2737,-1.5314,3.6812;2.3239,.5458,4.0996;-1.0007,-2.7535,.9683;3.5639,3.5957,.1086;-.2197,-4.0599,3.381;3.9637,-.7216,2.2415;-1.389,2.4541,.5344;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00792642</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146685</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">0.00036733</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">0.00146685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036733</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01212861</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">0.00421734</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="Mo"
                                 id="a1"
                                 x3="-0.216265"
                                 y3="-2.4756"
                                 z3="2.680425"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.591406"
                                 y3="-1.949748"
                                 z3="2.889895"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.107496"
                                 y3="2.27927"
                                 z3="-2.623167"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.538616"
                                 y3="0.909151"
                                 z3="-3.586144"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.240182"
                                 y3="0.531573"
                                 z3="-3.5317"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.669295"
                                 y3="2.177654"
                                 z3="-0.328973"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.792529"
                                 y3="1.130513"
                                 z3="-1.117953"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.578298"
                                 y3="-2.559558"
                                 z3="-0.851945"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.852716"
                                 y3="0.443178"
                                 z3="-1.844456"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.943216"
                                 y3="-1.500208"
                                 z3="-1.699593"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353109"
                                 y3="-0.15048"
                                 z3="2.517125"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.157879"
                                 y3="-2.455879"
                                 z3="-1.829308"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.34722"
                                 y3="-0.237475"
                                 z3="1.589425"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.441852"
                                 y3="-0.236319"
                                 z3="-0.209841"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726952"
                                 y3="1.043697"
                                 z3="-0.617166"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.947266"
                                 y3="1.871937"
                                 z3="1.189376"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.30084"
                                 y3="0.592633"
                                 z3="0.458074"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.23544"
                                 y3="-4.133055"
                                 z3="-1.155283"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.23503"
                                 y3="1.030581"
                                 z3="-0.994354"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.410891"
                                 y3="1.454291"
                                 z3="1.43072"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.649784"
                                 y3="3.03907"
                                 z3="-1.788817"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.302165"
                                 y3="3.530123"
                                 z3="-3.751545"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.596547"
                                 y3="1.946109"
                                 z3="-1.775093"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.268999"
                                 y3="-1.534609"
                                 z3="3.684076"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.328739"
                                 y3="0.53933"
                                 z3="4.100858"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.003568"
                                 y3="-2.75182"
                                 z3="0.967952"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.555065"
                                 y3="3.601929"
                                 z3="0.112815"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.215318"
                                 y3="-4.062674"
                                 z3="3.375773"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.962952"
                                 y3="-0.718093"
                                 z3="2.230851"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.38958"
                                 y3="2.45685"
                                 z3="0.53381"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2163,-2.4756,2.6804;1.5914,-1.9497,2.8899;.1075,2.2793,-2.6232;.5386,.9092,-3.5861;-3.2402,.5316,-3.5317;2.6693,2.1777,-.329;3.7925,1.1305,-1.118;-1.5783,-2.5596,-.8519;-2.8527,.4432,-1.8445;-2.9432,-1.5002,-1.6996;2.3531,-.1505,2.5171;-.1579,-2.4559,-1.8293;.3472,-.2375,1.5894;-1.4419,-.2363,-.2098;.727,1.0437,-.6172;-.9473,1.8719,1.1894;-.3008,.5926,.4581;-2.2354,-4.1331,-1.1553;-4.235,1.0306,-.9944;2.4109,1.4543,1.4307;1.6498,3.0391,-1.7888;-.3022,3.5301,-3.7515;-1.5965,1.9461,-1.7751;-1.269,-1.5346,3.6841;2.3287,.5393,4.1009;-1.0036,-2.7518,.968;3.5551,3.6019,.1128;-.2153,-4.0627,3.3758;3.963,-.7181,2.2309;-1.3896,2.4569,.5338;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00786662</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146296</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">0.00035793</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">0.00146296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035793</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01858011</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">0.00579730</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="Mo"
                                 id="a1"
                                 x3="-0.214904"
                                 y3="-2.476099"
                                 z3="2.67866"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.594296"
                                 y3="-1.952506"
                                 z3="2.87954"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.113669"
                                 y3="2.27246"
                                 z3="-2.627506"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.547172"
                                 y3="0.899154"
                                 z3="-3.585045"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.249863"
                                 y3="0.530722"
                                 z3="-3.530419"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.667394"
                                 y3="2.181299"
                                 z3="-0.321993"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.801396"
                                 y3="1.138182"
                                 z3="-1.101106"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582245"
                                 y3="-2.558913"
                                 z3="-0.851568"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.854359"
                                 y3="0.443637"
                                 z3="-1.844811"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.94813"
                                 y3="-1.499059"
                                 z3="-1.696237"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353213"
                                 y3="-0.151173"
                                 z3="2.513749"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.162261"
                                 y3="-2.455021"
                                 z3="-1.829761"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.343209"
                                 y3="-0.233578"
                                 z3="1.593838"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.441965"
                                 y3="-0.234544"
                                 z3="-0.209934"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.728309"
                                 y3="1.044271"
                                 z3="-0.614032"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949847"
                                 y3="1.87498"
                                 z3="1.187735"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.302478"
                                 y3="0.594685"
                                 z3="0.459591"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.238778"
                                 y3="-4.132897"
                                 z3="-1.154364"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.231703"
                                 y3="1.03585"
                                 z3="-0.98956"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.402641"
                                 y3="1.461721"
                                 z3="1.438497"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.654052"
                                 y3="3.034097"
                                 z3="-1.791846"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.293829"
                                 y3="3.519465"
                                 z3="-3.761189"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.592805"
                                 y3="1.941831"
                                 z3="-1.783258"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.262448"
                                 y3="-1.537179"
                                 z3="3.689849"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.339161"
                                 y3="0.528231"
                                 z3="4.102325"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.009983"
                                 y3="-2.74854"
                                 z3="0.969092"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.541431"
                                 y3="3.612359"
                                 z3="0.121608"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.211065"
                                 y3="-4.065049"
                                 z3="3.370054"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.961505"
                                 y3="-0.715511"
                                 z3="2.212271"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.39189"
                                 y3="2.459491"
                                 z3="0.531659"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2149,-2.4761,2.6787;1.5943,-1.9525,2.8795;.1137,2.2725,-2.6275;.5472,.8992,-3.585;-3.2499,.5307,-3.5304;2.6674,2.1813,-.322;3.8014,1.1382,-1.1011;-1.5822,-2.5589,-.8516;-2.8544,.4436,-1.8448;-2.9481,-1.4991,-1.6962;2.3532,-.1512,2.5137;-.1623,-2.455,-1.8298;.3432,-.2336,1.5938;-1.442,-.2345,-.2099;.7283,1.0443,-.614;-.9498,1.875,1.1877;-.3025,.5947,.4596;-2.2388,-4.1329,-1.1544;-4.2317,1.0358,-.9896;2.4026,1.4617,1.4385;1.6541,3.0341,-1.7918;-.2938,3.5195,-3.7612;-1.5928,1.9418,-1.7833;-1.2624,-1.5372,3.6898;2.3392,.5282,4.1023;-1.01,-2.7485,.9691;3.5414,3.6124,.1216;-.2111,-4.065,3.3701;3.9615,-.7155,2.2123;-1.3919,2.4595,.5317;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00772732</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00137074</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">0.00032578</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">0.00137074</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032578</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01804949</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">0.00489971</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="Mo"
                                 id="a1"
                                 x3="-0.21474"
                                 y3="-2.475673"
                                 z3="2.677675"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.595873"
                                 y3="-1.954682"
                                 z3="2.871088"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.118581"
                                 y3="2.267648"
                                 z3="-2.630973"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.554084"
                                 y3="0.892673"
                                 z3="-3.585253"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.25884"
                                 y3="0.529784"
                                 z3="-3.528939"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.666327"
                                 y3="2.183759"
                                 z3="-0.316422"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.809564"
                                 y3="1.14385"
                                 z3="-1.08646"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.584406"
                                 y3="-2.558738"
                                 z3="-0.851583"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.855883"
                                 y3="0.443429"
                                 z3="-1.844986"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.951092"
                                 y3="-1.498802"
                                 z3="-1.694026"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353098"
                                 y3="-0.152177"
                                 z3="2.510598"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.164169"
                                 y3="-2.454251"
                                 z3="-1.829468"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.339359"
                                 y3="-0.229783"
                                 z3="1.598075"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.441398"
                                 y3="-0.233286"
                                 z3="-0.210405"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729526"
                                 y3="1.045121"
                                 z3="-0.610957"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.952901"
                                 y3="1.877529"
                                 z3="1.186229"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.304042"
                                 y3="0.596631"
                                 z3="0.460999"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.239376"
                                 y3="-4.133502"
                                 z3="-1.153922"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.228771"
                                 y3="1.038928"
                                 z3="-0.984605"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.395781"
                                 y3="1.467739"
                                 z3="1.444984"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.658539"
                                 y3="3.029273"
                                 z3="-1.794847"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.287409"
                                 y3="3.512627"
                                 z3="-3.767564"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.589967"
                                 y3="1.937579"
                                 z3="-1.790782"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.257346"
                                 y3="-1.537798"
                                 z3="3.694998"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.350056"
                                 y3="0.518061"
                                 z3="4.103247"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.016387"
                                 y3="-2.744758"
                                 z3="0.970517"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.530283"
                                 y3="3.620561"
                                 z3="0.128512"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.209413"
                                 y3="-4.065914"
                                 z3="3.366249"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.959185"
                                 y3="-0.714657"
                                 z3="2.194221"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.39522"
                                 y3="2.461197"
                                 z3="0.529642"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2147,-2.4757,2.6777;1.5959,-1.9547,2.8711;.1186,2.2676,-2.631;.5541,.8927,-3.5853;-3.2588,.5298,-3.5289;2.6663,2.1838,-.3164;3.8096,1.1439,-1.0865;-1.5844,-2.5587,-.8516;-2.8559,.4434,-1.845;-2.9511,-1.4988,-1.694;2.3531,-.1522,2.5106;-.1642,-2.4543,-1.8295;.3394,-.2298,1.5981;-1.4414,-.2333,-.2104;.7295,1.0451,-.611;-.9529,1.8775,1.1862;-.304,.5966,.461;-2.2394,-4.1335,-1.1539;-4.2288,1.0389,-.9846;2.3958,1.4677,1.445;1.6585,3.0293,-1.7948;-.2874,3.5126,-3.7676;-1.59,1.9376,-1.7908;-1.2573,-1.5378,3.695;2.3501,.5181,4.1032;-1.0164,-2.7448,.9705;3.5303,3.6206,.1285;-.2094,-4.0659,3.3662;3.9592,-.7147,2.1942;-1.3952,2.4612,.5296;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00765030</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128892</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">0.00034944</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">0.00128892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034944</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01516209</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">0.00465105</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="Mo"
                                 id="a1"
                                 x3="-0.213518"
                                 y3="-2.47658"
                                 z3="2.675576"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.597532"
                                 y3="-1.955765"
                                 z3="2.863819"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.122833"
                                 y3="2.261387"
                                 z3="-2.634754"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.558213"
                                 y3="0.883362"
                                 z3="-3.584644"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.268392"
                                 y3="0.531179"
                                 z3="-3.526052"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.66522"
                                 y3="2.185152"
                                 z3="-0.311755"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.81559"
                                 y3="1.145254"
                                 z3="-1.071298"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.58554"
                                 y3="-2.557463"
                                 z3="-0.852582"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.858027"
                                 y3="0.444783"
                                 z3="-1.843849"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.953121"
                                 y3="-1.497578"
                                 z3="-1.69296"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.35181"
                                 y3="-0.151208"
                                 z3="2.508974"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.164234"
                                 y3="-2.449804"
                                 z3="-1.828623"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.335406"
                                 y3="-0.226374"
                                 z3="1.602464"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.442193"
                                 y3="-0.231492"
                                 z3="-0.209912"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729998"
                                 y3="1.046392"
                                 z3="-0.607084"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.955942"
                                 y3="1.8803"
                                 z3="1.185844"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.30615"
                                 y3="0.598584"
                                 z3="0.463024"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.236556"
                                 y3="-4.133555"
                                 z3="-1.156983"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.226643"
                                 y3="1.042739"
                                 z3="-0.978234"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.38867"
                                 y3="1.474718"
                                 z3="1.451455"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.663848"
                                 y3="3.022229"
                                 z3="-1.799988"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.280917"
                                 y3="3.503565"
                                 z3="-3.775238"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587585"
                                 y3="1.934931"
                                 z3="-1.796469"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.253082"
                                 y3="-1.541653"
                                 z3="3.698825"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.358317"
                                 y3="0.510619"
                                 z3="4.105235"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.021966"
                                 y3="-2.741461"
                                 z3="0.970935"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.522436"
                                 y3="3.626496"
                                 z3="0.131638"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.205773"
                                 y3="-4.068252"
                                 z3="3.361008"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.956062"
                                 y3="-0.711394"
                                 z3="2.179408"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397403"
                                 y3="2.463258"
                                 z3="0.52806"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2135,-2.4766,2.6756;1.5975,-1.9558,2.8638;.1228,2.2614,-2.6348;.5582,.8834,-3.5846;-3.2684,.5312,-3.5261;2.6652,2.1852,-.3118;3.8156,1.1453,-1.0713;-1.5855,-2.5575,-.8526;-2.858,.4448,-1.8438;-2.9531,-1.4976,-1.693;2.3518,-.1512,2.509;-.1642,-2.4498,-1.8286;.3354,-.2264,1.6025;-1.4422,-.2315,-.2099;.73,1.0464,-.6071;-.9559,1.8803,1.1858;-.3061,.5986,.463;-2.2366,-4.1336,-1.157;-4.2266,1.0427,-.9782;2.3887,1.4747,1.4515;1.6638,3.0222,-1.8;-.2809,3.5036,-3.7752;-1.5876,1.9349,-1.7965;-1.2531,-1.5417,3.6988;2.3583,.5106,4.1052;-1.022,-2.7415,.9709;3.5224,3.6265,.1316;-.2058,-4.0683,3.361;3.9561,-.7114,2.1794;-1.3974,2.4633,.5281;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00759386</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120211</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">0.00034241</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">0.00120211</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034241</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01393143</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">0.00452858</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="Mo"
                                 id="a1"
                                 x3="-0.215874"
                                 y3="-2.474928"
                                 z3="2.676984"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.593838"
                                 y3="-1.952882"
                                 z3="2.872195"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.118597"
                                 y3="2.26829"
                                 z3="-2.63283"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.55231"
                                 y3="0.89605"
                                 z3="-3.591643"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.268852"
                                 y3="0.531321"
                                 z3="-3.525265"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.668078"
                                 y3="2.181353"
                                 z3="-0.316941"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.81232"
                                 y3="1.136333"
                                 z3="-1.078859"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.58112"
                                 y3="-2.559389"
                                 z3="-0.853861"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.858027"
                                 y3="0.443196"
                                 z3="-1.843331"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.947283"
                                 y3="-1.500185"
                                 z3="-1.697267"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.350311"
                                 y3="-0.150053"
                                 z3="2.512151"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.157095"
                                 y3="-2.451532"
                                 z3="-1.825954"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.336862"
                                 y3="-0.227516"
                                 z3="1.601366"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440518"
                                 y3="-0.233343"
                                 z3="-0.21182"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729464"
                                 y3="1.048137"
                                 z3="-0.607409"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.956942"
                                 y3="1.877754"
                                 z3="1.186588"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.305598"
                                 y3="0.597576"
                                 z3="0.462262"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.229349"
                                 y3="-4.136574"
                                 z3="-1.158655"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.227769"
                                 y3="1.036573"
                                 z3="-0.976461"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.394736"
                                 y3="1.471547"
                                 z3="1.447664"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.66533"
                                 y3="3.021958"
                                 z3="-1.801612"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.28743"
                                 y3="3.517497"
                                 z3="-3.764595"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.590598"
                                 y3="1.93563"
                                 z3="-1.794564"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.258761"
                                 y3="-1.538935"
                                 z3="3.695807"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.356436"
                                 y3="0.517221"
                                 z3="4.106129"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.022033"
                                 y3="-2.740601"
                                 z3="0.971286"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.534008"
                                 y3="3.618445"
                                 z3="0.123433"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.210805"
                                 y3="-4.065417"
                                 z3="3.365232"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.953684"
                                 y3="-0.715459"
                                 z3="2.18698"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.399024"
                                 y3="2.460298"
                                 z3="0.528829"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2159,-2.4749,2.677;1.5938,-1.9529,2.8722;.1186,2.2683,-2.6328;.5523,.8961,-3.5916;-3.2689,.5313,-3.5253;2.6681,2.1814,-.3169;3.8123,1.1363,-1.0789;-1.5811,-2.5594,-.8539;-2.858,.4432,-1.8433;-2.9473,-1.5002,-1.6973;2.3503,-.1501,2.5122;-.1571,-2.4515,-1.826;.3369,-.2275,1.6014;-1.4405,-.2333,-.2118;.7295,1.0481,-.6074;-.9569,1.8778,1.1866;-.3056,.5976,.4623;-2.2293,-4.1366,-1.1587;-4.2278,1.0366,-.9765;2.3947,1.4715,1.4477;1.6653,3.022,-1.8016;-.2874,3.5175,-3.7646;-1.5906,1.9356,-1.7946;-1.2588,-1.5389,3.6958;2.3564,.5172,4.1061;-1.022,-2.7406,.9713;3.534,3.6184,.1234;-.2108,-4.0654,3.3652;3.9537,-.7155,2.187;-1.399,2.4603,.5288;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00766749</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115852</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">0.00026809</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">0.00115852</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026809</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01349368</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">0.00398010</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="Mo"
                                 id="a1"
                                 x3="-0.214597"
                                 y3="-2.476226"
                                 z3="2.674947"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.595132"
                                 y3="-1.953341"
                                 z3="2.866888"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.122059"
                                 y3="2.263386"
                                 z3="-2.636771"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.554586"
                                 y3="0.888985"
                                 z3="-3.592963"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.277468"
                                 y3="0.532655"
                                 z3="-3.523089"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.666649"
                                 y3="2.18236"
                                 z3="-0.313098"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.816185"
                                 y3="1.136191"
                                 z3="-1.065365"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582354"
                                 y3="-2.558602"
                                 z3="-0.854357"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.859154"
                                 y3="0.444528"
                                 z3="-1.843003"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.948082"
                                 y3="-1.4992"
                                 z3="-1.697556"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.348589"
                                 y3="-0.148406"
                                 z3="2.511074"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.156359"
                                 y3="-2.448276"
                                 z3="-1.823283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.33369"
                                 y3="-0.225177"
                                 z3="1.604521"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.441184"
                                 y3="-0.231763"
                                 z3="-0.211669"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729324"
                                 y3="1.04995"
                                 z3="-0.604207"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.959673"
                                 y3="1.879567"
                                 z3="1.187155"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.307514"
                                 y3="0.599128"
                                 z3="0.463768"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.227219"
                                 y3="-4.13678"
                                 z3="-1.161109"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.224574"
                                 y3="1.039898"
                                 z3="-0.97073"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.388365"
                                 y3="1.477892"
                                 z3="1.453204"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.670507"
                                 y3="3.015012"
                                 z3="-1.807113"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.28166"
                                 y3="3.511293"
                                 z3="-3.770687"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58847"
                                 y3="1.933763"
                                 z3="-1.799737"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.254461"
                                 y3="-1.543478"
                                 z3="3.699732"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.362926"
                                 y3="0.51204"
                                 z3="4.107843"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.028253"
                                 y3="-2.737842"
                                 z3="0.97222"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.528086"
                                 y3="3.622616"
                                 z3="0.125686"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.206179"
                                 y3="-4.068097"
                                 z3="3.359956"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.950165"
                                 y3="-0.712267"
                                 z3="2.17479"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.400168"
                                 y3="2.46256"
                                 z3="0.528791"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2146,-2.4762,2.6749;1.5951,-1.9533,2.8669;.1221,2.2634,-2.6368;.5546,.889,-3.593;-3.2775,.5327,-3.5231;2.6666,2.1824,-.3131;3.8162,1.1362,-1.0654;-1.5824,-2.5586,-.8544;-2.8592,.4445,-1.843;-2.9481,-1.4992,-1.6976;2.3486,-.1484,2.5111;-.1564,-2.4483,-1.8233;.3337,-.2252,1.6045;-1.4412,-.2318,-.2117;.7293,1.0499,-.6042;-.9597,1.8796,1.1872;-.3075,.5991,.4638;-2.2272,-4.1368,-1.1611;-4.2246,1.0399,-.9707;2.3884,1.4779,1.4532;1.6705,3.015,-1.8071;-.2817,3.5113,-3.7707;-1.5885,1.9338,-1.7997;-1.2545,-1.5435,3.6997;2.3629,.512,4.1078;-1.0283,-2.7378,.9722;3.5281,3.6226,.1257;-.2062,-4.0681,3.36;3.9502,-.7123,2.1748;-1.4002,2.4626,.5288;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00761595</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116041</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">0.00026916</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">0.00116041</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026916</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00893599</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">0.00287325</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="Mo"
                                 id="a1"
                                 x3="-0.215481"
                                 y3="-2.476531"
                                 z3="2.675413"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.594154"
                                 y3="-1.953349"
                                 z3="2.86782"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.123355"
                                 y3="2.265272"
                                 z3="-2.639919"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.555583"
                                 y3="0.894014"
                                 z3="-3.600804"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.282141"
                                 y3="0.530924"
                                 z3="-3.524855"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.665157"
                                 y3="2.184531"
                                 z3="-0.311509"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.816556"
                                 y3="1.138332"
                                 z3="-1.060768"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.58451"
                                 y3="-2.560927"
                                 z3="-0.852307"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.857328"
                                 y3="0.443398"
                                 z3="-1.846376"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.945703"
                                 y3="-1.500787"
                                 z3="-1.701201"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.347607"
                                 y3="-0.148266"
                                 z3="2.509797"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.154614"
                                 y3="-2.453823"
                                 z3="-1.815924"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.334087"
                                 y3="-0.226516"
                                 z3="1.603067"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440045"
                                 y3="-0.231898"
                                 z3="-0.213977"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729113"
                                 y3="1.053241"
                                 z3="-0.603915"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.959891"
                                 y3="1.877413"
                                 z3="1.18949"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.307446"
                                 y3="0.598793"
                                 z3="0.462769"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.230452"
                                 y3="-4.138955"
                                 z3="-1.157846"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.219517"
                                 y3="1.03915"
                                 z3="-0.969446"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.386732"
                                 y3="1.479083"
                                 z3="1.4543"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.672916"
                                 y3="3.013886"
                                 z3="-1.809765"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.280407"
                                 y3="3.517319"
                                 z3="-3.768963"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.5874"
                                 y3="1.932256"
                                 z3="-1.804984"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.252279"
                                 y3="-1.544757"
                                 z3="3.704178"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.367559"
                                 y3="0.511197"
                                 z3="4.106969"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.037189"
                                 y3="-2.73632"
                                 z3="0.976228"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.525583"
                                 y3="3.62511"
                                 z3="0.128367"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.204519"
                                 y3="-4.068923"
                                 z3="3.359108"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.947179"
                                 y3="-0.71445"
                                 z3="2.168073"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397769"
                                 y3="2.463949"
                                 z3="0.532817"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2155,-2.4765,2.6754;1.5942,-1.9533,2.8678;.1234,2.2653,-2.6399;.5556,.894,-3.6008;-3.2821,.5309,-3.5249;2.6652,2.1845,-.3115;3.8166,1.1383,-1.0608;-1.5845,-2.5609,-.8523;-2.8573,.4434,-1.8464;-2.9457,-1.5008,-1.7012;2.3476,-.1483,2.5098;-.1546,-2.4538,-1.8159;.3341,-.2265,1.6031;-1.44,-.2319,-.214;.7291,1.0532,-.6039;-.9599,1.8774,1.1895;-.3074,.5988,.4628;-2.2305,-4.139,-1.1578;-4.2195,1.0392,-.9694;2.3867,1.4791,1.4543;1.6729,3.0139,-1.8098;-.2804,3.5173,-3.769;-1.5874,1.9323,-1.805;-1.2523,-1.5448,3.7042;2.3676,.5112,4.107;-1.0372,-2.7363,.9762;3.5256,3.6251,.1284;-.2045,-4.0689,3.3591;3.9472,-.7145,2.1681;-1.3978,2.4639,.5328;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00762894</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00109064</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">0.00023634</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">0.00109064</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00980200</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">0.00382983</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="Mo"
                                 id="a1"
                                 x3="-0.217543"
                                 y3="-2.476513"
                                 z3="2.677932"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.591628"
                                 y3="-1.9528"
                                 z3="2.874927"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.12092"
                                 y3="2.270583"
                                 z3="-2.640576"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.551354"
                                 y3="0.902385"
                                 z3="-3.606666"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.277578"
                                 y3="0.530396"
                                 z3="-3.529009"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.663987"
                                 y3="2.185467"
                                 z3="-0.314229"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.810984"
                                 y3="1.139089"
                                 z3="-1.069578"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.584722"
                                 y3="-2.563013"
                                 z3="-0.849845"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.853754"
                                 y3="0.442336"
                                 z3="-1.850415"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.940235"
                                 y3="-1.502414"
                                 z3="-1.707228"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.347885"
                                 y3="-0.149325"
                                 z3="2.509545"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.151268"
                                 y3="-2.460047"
                                 z3="-1.808509"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.338385"
                                 y3="-0.231839"
                                 z3="1.59686"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43887"
                                 y3="-0.232343"
                                 z3="-0.215562"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.727751"
                                 y3="1.055606"
                                 z3="-0.606644"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.957187"
                                 y3="1.873176"
                                 z3="1.194127"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.305899"
                                 y3="0.597388"
                                 z3="0.461027"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.233632"
                                 y3="-4.13977"
                                 z3="-1.15465"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.217043"
                                 y3="1.034658"
                                 z3="-0.973236"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.390491"
                                 y3="1.473955"
                                 z3="1.449515"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.670303"
                                 y3="3.018162"
                                 z3="-1.809147"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.284034"
                                 y3="3.527121"
                                 z3="-3.763826"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588499"
                                 y3="1.934301"
                                 z3="-1.804856"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.253064"
                                 y3="-1.543121"
                                 z3="3.706339"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.364304"
                                 y3="0.516313"
                                 z3="4.104108"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.042664"
                                 y3="-2.737417"
                                 z3="0.980252"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.528388"
                                 y3="3.623018"
                                 z3="0.127669"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.205887"
                                 y3="-4.068582"
                                 z3="3.361984"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.947571"
                                 y3="-0.7189"
                                 z3="2.17483"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.393176"
                                 y3="2.464498"
                                 z3="0.540701"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2175,-2.4765,2.6779;1.5916,-1.9528,2.8749;.1209,2.2706,-2.6406;.5514,.9024,-3.6067;-3.2776,.5304,-3.529;2.664,2.1855,-.3142;3.811,1.1391,-1.0696;-1.5847,-2.563,-.8498;-2.8538,.4423,-1.8504;-2.9402,-1.5024,-1.7072;2.3479,-.1493,2.5095;-.1513,-2.46,-1.8085;.3384,-.2318,1.5969;-1.4389,-.2323,-.2156;.7278,1.0556,-.6066;-.9572,1.8732,1.1941;-.3059,.5974,.461;-2.2336,-4.1398,-1.1546;-4.217,1.0347,-.9732;2.3905,1.474,1.4495;1.6703,3.0182,-1.8091;-.284,3.5271,-3.7638;-1.5885,1.9343,-1.8049;-1.2531,-1.5431,3.7063;2.3643,.5163,4.1041;-1.0427,-2.7374,.9803;3.5284,3.623,.1277;-.2059,-4.0686,3.362;3.9476,-.7189,2.1748;-1.3932,2.4645,.5407;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00769126</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113949</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">0.00026735</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">0.00113949</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026735</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01027548</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">0.00317691</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="Mo"
                                 id="a1"
                                 x3="-0.217586"
                                 y3="-2.477336"
                                 z3="2.67743"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.591946"
                                 y3="-1.953833"
                                 z3="2.871452"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.123553"
                                 y3="2.267325"
                                 z3="-2.644273"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.553005"
                                 y3="0.897154"
                                 z3="-3.608047"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.282729"
                                 y3="0.531576"
                                 z3="-3.529228"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.661963"
                                 y3="2.187513"
                                 z3="-0.311348"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.813429"
                                 y3="1.142038"
                                 z3="-1.061117"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.586138"
                                 y3="-2.562722"
                                 z3="-0.848982"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.853418"
                                 y3="0.443103"
                                 z3="-1.852044"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.939133"
                                 y3="-1.501912"
                                 z3="-1.709596"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.347189"
                                 y3="-0.149268"
                                 z3="2.507657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.149777"
                                 y3="-2.459588"
                                 z3="-1.803293"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.337349"
                                 y3="-0.231812"
                                 z3="1.597131"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43918"
                                 y3="-0.230567"
                                 z3="-0.215665"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.727188"
                                 y3="1.057897"
                                 z3="-0.60488"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.958081"
                                 y3="1.873769"
                                 z3="1.196435"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.306977"
                                 y3="0.598622"
                                 z3="0.462026"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.233578"
                                 y3="-4.139777"
                                 z3="-1.155209"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.213775"
                                 y3="1.035668"
                                 z3="-0.970513"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.38598"
                                 y3="1.477459"
                                 z3="1.452838"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.673001"
                                 y3="3.01456"
                                 z3="-1.812899"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.279762"
                                 y3="3.522793"
                                 z3="-3.769221"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586753"
                                 y3="1.933212"
                                 z3="-1.809614"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.249016"
                                 y3="-1.546052"
                                 z3="3.71178"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.369984"
                                 y3="0.511469"
                                 z3="4.104206"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.051198"
                                 y3="-2.734855"
                                 z3="0.983175"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.521567"
                                 y3="3.627833"
                                 z3="0.13096"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.20292"
                                 y3="-4.07084"
                                 z3="3.358029"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.945277"
                                 y3="-0.718421"
                                 z3="2.164555"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.392516"
                                 y3="2.467357"
                                 z3="0.544095"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2176,-2.4773,2.6774;1.5919,-1.9538,2.8715;.1236,2.2673,-2.6443;.553,.8972,-3.608;-3.2827,.5316,-3.5292;2.662,2.1875,-.3113;3.8134,1.142,-1.0611;-1.5861,-2.5627,-.849;-2.8534,.4431,-1.852;-2.9391,-1.5019,-1.7096;2.3472,-.1493,2.5077;-.1498,-2.4596,-1.8033;.3373,-.2318,1.5971;-1.4392,-.2306,-.2157;.7272,1.0579,-.6049;-.9581,1.8738,1.1964;-.307,.5986,.462;-2.2336,-4.1398,-1.1552;-4.2138,1.0357,-.9705;2.386,1.4775,1.4528;1.673,3.0146,-1.8129;-.2798,3.5228,-3.7692;-1.5868,1.9332,-1.8096;-1.249,-1.5461,3.7118;2.37,.5115,4.1042;-1.0512,-2.7349,.9832;3.5216,3.6278,.131;-.2029,-4.0708,3.358;3.9453,-.7184,2.1646;-1.3925,2.4674,.5441;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00766848</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114244</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">0.00028947</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">0.00114244</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028947</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00888694</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">0.00332804</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="Mo"
                                 id="a1"
                                 x3="-0.21773"
                                 y3="-2.478181"
                                 z3="2.676967"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.592217"
                                 y3="-1.954948"
                                 z3="2.867636"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125844"
                                 y3="2.262651"
                                 z3="-2.647489"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.553794"
                                 y3="0.888267"
                                 z3="-3.606015"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.287245"
                                 y3="0.535228"
                                 z3="-3.529023"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.660222"
                                 y3="2.188902"
                                 z3="-0.309292"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.81608"
                                 y3="1.144756"
                                 z3="-1.054268"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.586519"
                                 y3="-2.561075"
                                 z3="-0.848807"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.853903"
                                 y3="0.445003"
                                 z3="-1.852897"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.937308"
                                 y3="-1.500286"
                                 z3="-1.712735"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.346856"
                                 y3="-0.149322"
                                 z3="2.50598"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.146932"
                                 y3="-2.456304"
                                 z3="-1.798146"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.336891"
                                 y3="-0.232432"
                                 z3="1.596813"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440676"
                                 y3="-0.227859"
                                 z3="-0.21464"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726313"
                                 y3="1.059934"
                                 z3="-0.602999"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.958408"
                                 y3="1.874498"
                                 z3="1.1995"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308203"
                                 y3="0.600034"
                                 z3="0.46357"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.230739"
                                 y3="-4.138832"
                                 z3="-1.158455"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.212784"
                                 y3="1.036133"
                                 z3="-0.967928"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.382015"
                                 y3="1.480798"
                                 z3="1.455897"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.675166"
                                 y3="3.010815"
                                 z3="-1.816854"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.275431"
                                 y3="3.514517"
                                 z3="-3.777308"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.585372"
                                 y3="1.933331"
                                 z3="-1.812513"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.24525"
                                 y3="-1.549196"
                                 z3="3.717275"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.374474"
                                 y3="0.506509"
                                 z3="4.104547"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.059737"
                                 y3="-2.732086"
                                 z3="0.985828"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.514769"
                                 y3="3.632341"
                                 z3="0.132794"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.200608"
                                 y3="-4.073363"
                                 z3="3.353738"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.944018"
                                 y3="-0.717087"
                                 z3="2.156121"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.392921"
                                 y3="2.469621"
                                 z3="0.548543"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2177,-2.4782,2.677;1.5922,-1.9549,2.8676;.1258,2.2627,-2.6475;.5538,.8883,-3.606;-3.2872,.5352,-3.529;2.6602,2.1889,-.3093;3.8161,1.1448,-1.0543;-1.5865,-2.5611,-.8488;-2.8539,.445,-1.8529;-2.9373,-1.5003,-1.7127;2.3469,-.1493,2.506;-.1469,-2.4563,-1.7981;.3369,-.2324,1.5968;-1.4407,-.2279,-.2146;.7263,1.0599,-.603;-.9584,1.8745,1.1995;-.3082,.6,.4636;-2.2307,-4.1388,-1.1585;-4.2128,1.0361,-.9679;2.382,1.4808,1.4559;1.6752,3.0108,-1.8169;-.2754,3.5145,-3.7773;-1.5854,1.9333,-1.8125;-1.2452,-1.5492,3.7173;2.3745,.5065,4.1045;-1.0597,-2.7321,.9858;3.5148,3.6323,.1328;-.2006,-4.0734,3.3537;3.944,-.7171,2.1561;-1.3929,2.4696,.5485;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00765551</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111538</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">0.00026667</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">0.00111538</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026667</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00953952</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">0.00335802</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="Mo"
                                 id="a1"
                                 x3="-0.219297"
                                 y3="-2.477757"
                                 z3="2.677796"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.591797"
                                 y3="-1.956822"
                                 z3="2.863748"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.127396"
                                 y3="2.259039"
                                 z3="-2.649336"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.555555"
                                 y3="0.880033"
                                 z3="-3.601239"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.289542"
                                 y3="0.539111"
                                 z3="-3.530336"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.658808"
                                 y3="2.190573"
                                 z3="-0.308268"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.819833"
                                 y3="1.150748"
                                 z3="-1.051451"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.586383"
                                 y3="-2.55931"
                                 z3="-0.848097"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.854378"
                                 y3="0.44643"
                                 z3="-1.854718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.93431"
                                 y3="-1.498685"
                                 z3="-1.716795"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.347832"
                                 y3="-0.151197"
                                 z3="2.503447"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.143006"
                                 y3="-2.454191"
                                 z3="-1.79169"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.337668"
                                 y3="-0.234139"
                                 z3="1.594986"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.442484"
                                 y3="-0.22489"
                                 z3="-0.213495"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.725465"
                                 y3="1.061787"
                                 z3="-0.602081"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.957217"
                                 y3="1.874676"
                                 z3="1.203035"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308923"
                                 y3="0.60119"
                                 z3="0.464671"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.228072"
                                 y3="-4.137589"
                                 z3="-1.160841"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.213575"
                                 y3="1.034479"
                                 z3="-0.96787"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.38021"
                                 y3="1.482009"
                                 z3="1.45744"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.675338"
                                 y3="3.009974"
                                 z3="-1.818906"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272341"
                                 y3="3.505732"
                                 z3="-3.785712"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.584639"
                                 y3="1.933766"
                                 z3="-1.814331"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.242132"
                                 y3="-1.549727"
                                 z3="3.723591"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.379484"
                                 y3="0.500357"
                                 z3="4.103775"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.069276"
                                 y3="-2.728906"
                                 z3="0.989473"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.506556"
                                 y3="3.637519"
                                 z3="0.135508"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.201352"
                                 y3="-4.074534"
                                 z3="3.350966"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.944081"
                                 y3="-0.718278"
                                 z3="2.147827"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.394201"
                                 y3="2.470971"
                                 z3="0.554744"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2193,-2.4778,2.6778;1.5918,-1.9568,2.8637;.1274,2.259,-2.6493;.5556,.88,-3.6012;-3.2895,.5391,-3.5303;2.6588,2.1906,-.3083;3.8198,1.1507,-1.0515;-1.5864,-2.5593,-.8481;-2.8544,.4464,-1.8547;-2.9343,-1.4987,-1.7168;2.3478,-.1512,2.5034;-.143,-2.4542,-1.7917;.3377,-.2341,1.595;-1.4425,-.2249,-.2135;.7255,1.0618,-.6021;-.9572,1.8747,1.203;-.3089,.6012,.4647;-2.2281,-4.1376,-1.1608;-4.2136,1.0345,-.9679;2.3802,1.482,1.4574;1.6753,3.01,-1.8189;-.2723,3.5057,-3.7857;-1.5846,1.9338,-1.8143;-1.2421,-1.5497,3.7236;2.3795,.5004,4.1038;-1.0693,-2.7289,.9895;3.5066,3.6375,.1355;-.2014,-4.0745,3.351;3.9441,-.7183,2.1478;-1.3942,2.471,.5547;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00764903</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107118</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">0.00024445</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">0.00107118</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024445</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00990167</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">0.00319818</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="Mo"
                                 id="a1"
                                 x3="-0.22252"
                                 y3="-2.476089"
                                 z3="2.679888"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.589922"
                                 y3="-1.95859"
                                 z3="2.862508"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.126837"
                                 y3="2.258516"
                                 z3="-2.649622"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.555913"
                                 y3="0.876559"
                                 z3="-3.596892"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.289517"
                                 y3="0.542355"
                                 z3="-3.532973"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.658003"
                                 y3="2.191578"
                                 z3="-0.309417"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.822267"
                                 y3="1.156313"
                                 z3="-1.053952"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.5847"
                                 y3="-2.558142"
                                 z3="-0.847031"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.854455"
                                 y3="0.446934"
                                 z3="-1.857457"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.928695"
                                 y3="-1.498056"
                                 z3="-1.72279"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.349256"
                                 y3="-0.154259"
                                 z3="2.500875"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.136214"
                                 y3="-2.453313"
                                 z3="-1.782757"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.339658"
                                 y3="-0.237209"
                                 z3="1.591567"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444103"
                                 y3="-0.222456"
                                 z3="-0.212857"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.724344"
                                 y3="1.063936"
                                 z3="-0.602211"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.954761"
                                 y3="1.873387"
                                 z3="1.207619"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.309084"
                                 y3="0.601541"
                                 z3="0.464964"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.223478"
                                 y3="-4.137015"
                                 z3="-1.162781"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.215502"
                                 y3="1.029971"
                                 z3="-0.969977"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.381631"
                                 y3="1.480083"
                                 z3="1.456175"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.673918"
                                 y3="3.011608"
                                 z3="-1.819737"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.2724"
                                 y3="3.501396"
                                 z3="-3.790526"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.585646"
                                 y3="1.935117"
                                 z3="-1.81481"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.240985"
                                 y3="-1.547086"
                                 z3="3.729088"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.384004"
                                 y3="0.495996"
                                 z3="4.101706"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.079178"
                                 y3="-2.725477"
                                 z3="0.993929"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.500894"
                                 y3="3.640534"
                                 z3="0.136804"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.205765"
                                 y3="-4.073642"
                                 z3="3.35128"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.944249"
                                 y3="-0.723085"
                                 z3="2.142406"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3950"
                                 y3="2.470962"
                                 z3="0.56282"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2225,-2.4761,2.6799;1.5899,-1.9586,2.8625;.1268,2.2585,-2.6496;.5559,.8766,-3.5969;-3.2895,.5424,-3.533;2.658,2.1916,-.3094;3.8223,1.1563,-1.054;-1.5847,-2.5581,-.847;-2.8545,.4469,-1.8575;-2.9287,-1.4981,-1.7228;2.3493,-.1543,2.5009;-.1362,-2.4533,-1.7828;.3397,-.2372,1.5916;-1.4441,-.2225,-.2129;.7243,1.0639,-.6022;-.9548,1.8734,1.2076;-.3091,.6015,.465;-2.2235,-4.137,-1.1628;-4.2155,1.03,-.97;2.3816,1.4801,1.4562;1.6739,3.0116,-1.8197;-.2724,3.5014,-3.7905;-1.5856,1.9351,-1.8148;-1.241,-1.5471,3.7291;2.384,.496,4.1017;-1.0792,-2.7255,.9939;3.5009,3.6405,.1368;-.2058,-4.0736,3.3513;3.9442,-.7231,2.1424;-1.395,2.471,.5628;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00766161</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00104223</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">0.00026915</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">0.00104223</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026915</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01080208</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">0.00350935</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="Mo"
                                 id="a1"
                                 x3="-0.226595"
                                 y3="-2.473555"
                                 z3="2.682532"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.587445"
                                 y3="-1.960486"
                                 z3="2.862492"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125353"
                                 y3="2.260503"
                                 z3="-2.649059"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.556102"
                                 y3="0.877619"
                                 z3="-3.594285"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.288848"
                                 y3="0.54396"
                                 z3="-3.536446"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.6575"
                                 y3="2.192527"
                                 z3="-0.31123"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.824223"
                                 y3="1.16189"
                                 z3="-1.05838"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582632"
                                 y3="-2.557935"
                                 z3="-0.845384"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.85395"
                                 y3="0.446386"
                                 z3="-1.861026"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.92195"
                                 y3="-1.49853"
                                 z3="-1.729443"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.350825"
                                 y3="-0.158125"
                                 z3="2.498031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.128212"
                                 y3="-2.454326"
                                 z3="-1.771955"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.341847"
                                 y3="-0.240515"
                                 z3="1.587907"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.445043"
                                 y3="-0.220783"
                                 z3="-0.213044"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.723276"
                                 y3="1.066491"
                                 z3="-0.602786"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.95262"
                                 y3="1.87129"
                                 z3="1.211873"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308923"
                                 y3="0.601359"
                                 z3="0.464581"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.218799"
                                 y3="-4.137454"
                                 z3="-1.16321"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.216937"
                                 y3="1.024323"
                                 z3="-0.973119"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.384634"
                                 y3="1.476336"
                                 z3="1.453468"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.672159"
                                 y3="3.014577"
                                 z3="-1.819769"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.274097"
                                 y3="3.501464"
                                 z3="-3.792055"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587407"
                                 y3="1.936374"
                                 z3="-1.815266"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.240573"
                                 y3="-1.542182"
                                 z3="3.733978"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.389607"
                                 y3="0.492319"
                                 z3="4.098741"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.08953"
                                 y3="-2.7216"
                                 z3="0.99903"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.496714"
                                 y3="3.642506"
                                 z3="0.138319"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.21211"
                                 y3="-4.071178"
                                 z3="3.353787"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.943867"
                                 y3="-0.730707"
                                 z3="2.137037"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.396432"
                                 y3="2.469818"
                                 z3="0.570521"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2266,-2.4736,2.6825;1.5874,-1.9605,2.8625;.1254,2.2605,-2.6491;.5561,.8776,-3.5943;-3.2888,.544,-3.5364;2.6575,2.1925,-.3112;3.8242,1.1619,-1.0584;-1.5826,-2.5579,-.8454;-2.854,.4464,-1.861;-2.9219,-1.4985,-1.7294;2.3508,-.1581,2.498;-.1282,-2.4543,-1.772;.3418,-.2405,1.5879;-1.445,-.2208,-.213;.7233,1.0665,-.6028;-.9526,1.8713,1.2119;-.3089,.6014,.4646;-2.2188,-4.1375,-1.1632;-4.2169,1.0243,-.9731;2.3846,1.4763,1.4535;1.6722,3.0146,-1.8198;-.2741,3.5015,-3.7921;-1.5874,1.9364,-1.8153;-1.2406,-1.5422,3.734;2.3896,.4923,4.0987;-1.0895,-2.7216,.999;3.4967,3.6425,.1383;-.2121,-4.0712,3.3538;3.9439,-.7307,2.137;-1.3964,2.4698,.5705;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00768666</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090538</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">0.00026091</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">0.00090538</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026091</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01084003</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">0.00318564</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="Mo"
                                 id="a1"
                                 x3="-0.22878"
                                 y3="-2.472237"
                                 z3="2.683703"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.586641"
                                 y3="-1.962639"
                                 z3="2.861172"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125483"
                                 y3="2.261907"
                                 z3="-2.649753"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.558864"
                                 y3="0.878749"
                                 z3="-3.593515"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.289837"
                                 y3="0.54396"
                                 z3="-3.54017"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.656119"
                                 y3="2.195324"
                                 z3="-0.31123"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.826475"
                                 y3="1.169413"
                                 z3="-1.059273"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.583814"
                                 y3="-2.558597"
                                 z3="-0.842747"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.853112"
                                 y3="0.445816"
                                 z3="-1.86529"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.917719"
                                 y3="-1.499064"
                                 z3="-1.73493"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.351963"
                                 y3="-0.161094"
                                 z3="2.495141"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.124133"
                                 y3="-2.458387"
                                 z3="-1.761492"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.343714"
                                 y3="-0.24379"
                                 z3="1.58439"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.445689"
                                 y3="-0.219613"
                                 z3="-0.214192"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722696"
                                 y3="1.069431"
                                 z3="-0.603225"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.950692"
                                 y3="1.86853"
                                 z3="1.215825"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308593"
                                 y3="0.600637"
                                 z3="0.463538"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.219631"
                                 y3="-4.138291"
                                 z3="-1.160631"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.216055"
                                 y3="1.021686"
                                 z3="-0.976018"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.38592"
                                 y3="1.473818"
                                 z3="1.451772"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.671084"
                                 y3="3.017533"
                                 z3="-1.819887"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.27373"
                                 y3="3.501531"
                                 z3="-3.794233"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.5880"
                                 y3="1.93664"
                                 z3="-1.817991"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.237786"
                                 y3="-1.539397"
                                 z3="3.738666"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.394938"
                                 y3="0.488874"
                                 z3="4.096032"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.10037"
                                 y3="-2.717668"
                                 z3="1.004038"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.49104"
                                 y3="3.646477"
                                 z3="0.142416"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.215116"
                                 y3="-4.069922"
                                 z3="3.35482"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.943329"
                                 y3="-0.736237"
                                 z3="2.131198"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.396315"
                                 y3="2.468979"
                                 z3="0.577702"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2288,-2.4722,2.6837;1.5866,-1.9626,2.8612;.1255,2.2619,-2.6498;.5589,.8787,-3.5935;-3.2898,.544,-3.5402;2.6561,2.1953,-.3112;3.8265,1.1694,-1.0593;-1.5838,-2.5586,-.8427;-2.8531,.4458,-1.8653;-2.9177,-1.4991,-1.7349;2.352,-.1611,2.4951;-.1241,-2.4584,-1.7615;.3437,-.2438,1.5844;-1.4457,-.2196,-.2142;.7227,1.0694,-.6032;-.9507,1.8685,1.2158;-.3086,.6006,.4635;-2.2196,-4.1383,-1.1606;-4.2161,1.0217,-.976;2.3859,1.4738,1.4518;1.6711,3.0175,-1.8199;-.2737,3.5015,-3.7942;-1.588,1.9366,-1.818;-1.2378,-1.5394,3.7387;2.3949,.4889,4.096;-1.1004,-2.7177,1.004;3.491,3.6465,.1424;-.2151,-4.0699,3.3548;3.9433,-.7362,2.1312;-1.3963,2.469,.5777;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00770802</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090073</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">0.00023706</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">0.00090073</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023706</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01460979</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">0.00584171</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="Mo"
                                 id="a1"
                                 x3="-0.234511"
                                 y3="-2.467236"
                                 z3="2.687325"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.583712"
                                 y3="-1.966039"
                                 z3="2.862996"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.12201"
                                 y3="2.269651"
                                 z3="-2.646466"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.561227"
                                 y3="0.889567"
                                 z3="-3.591981"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.286192"
                                 y3="0.541244"
                                 z3="-3.546535"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.655946"
                                 y3="2.197855"
                                 z3="-0.314548"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.827751"
                                 y3="1.179457"
                                 z3="-1.0704"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582269"
                                 y3="-2.560842"
                                 z3="-0.839433"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.851279"
                                 y3="0.442721"
                                 z3="-1.871389"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.90916"
                                 y3="-1.501994"
                                 z3="-1.743241"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.354638"
                                 y3="-0.168108"
                                 z3="2.491131"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.115461"
                                 y3="-2.466418"
                                 z3="-1.747249"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.347045"
                                 y3="-0.24872"
                                 z3="1.579027"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444667"
                                 y3="-0.22011"
                                 z3="-0.216811"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.722038"
                                 y3="1.072593"
                                 z3="-0.605457"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.94789"
                                 y3="1.863548"
                                 z3="1.21997"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.307054"
                                 y3="0.598436"
                                 z3="0.460929"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.218875"
                                 y3="-4.140539"
                                 z3="-1.155213"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.216651"
                                 y3="1.013833"
                                 z3="-0.983102"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.393487"
                                 y3="1.46355"
                                 z3="1.443972"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.666367"
                                 y3="3.026675"
                                 z3="-1.815855"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.278951"
                                 y3="3.510079"
                                 z3="-3.789205"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.591673"
                                 y3="1.937508"
                                 z3="-1.81854"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.237585"
                                 y3="-1.526859"
                                 z3="3.741063"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.401622"
                                 y3="0.486439"
                                 z3="4.090017"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.1114"
                                 y3="-2.712901"
                                 z3="1.010358"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.488086"
                                 y3="3.647837"
                                 z3="0.147179"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.226676"
                                 y3="-4.062606"
                                 z3="3.36366"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.943208"
                                 y3="-0.750847"
                                 z3="2.127832"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397951"
                                 y3="2.464592"
                                 z3="0.585806"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2345,-2.4672,2.6873;1.5837,-1.966,2.863;.122,2.2697,-2.6465;.5612,.8896,-3.592;-3.2862,.5412,-3.5465;2.6559,2.1979,-.3145;3.8278,1.1795,-1.0704;-1.5823,-2.5608,-.8394;-2.8513,.4427,-1.8714;-2.9092,-1.502,-1.7432;2.3546,-.1681,2.4911;-.1155,-2.4664,-1.7472;.347,-.2487,1.579;-1.4447,-.2201,-.2168;.722,1.0726,-.6055;-.9479,1.8635,1.22;-.3071,.5984,.4609;-2.2189,-4.1405,-1.1552;-4.2167,1.0138,-.9831;2.3935,1.4635,1.444;1.6664,3.0267,-1.8159;-.279,3.5101,-3.7892;-1.5917,1.9375,-1.8185;-1.2376,-1.5269,3.7411;2.4016,.4864,4.09;-1.1114,-2.7129,1.0104;3.4881,3.6478,.1472;-.2267,-4.0626,3.3637;3.9432,-.7508,2.1278;-1.398,2.4646,.5858;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">-9.00776549</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108768</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">0.00029149</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">0.00108768</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029149</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00928746</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">0.00319123</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="Mo"
                                 id="a1"
                                 x3="-0.233905"
                                 y3="-2.468459"
                                 z3="2.685702"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.584485"
                                 y3="-1.967139"
                                 z3="2.859361"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.124829"
                                 y3="2.265515"
                                 z3="-2.650429"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.56228"
                                 y3="0.882881"
                                 z3="-3.593144"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.291622"
                                 y3="0.542853"
                                 z3="-3.54629"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.653847"
                                 y3="2.200078"
                                 z3="-0.311608"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.829119"
                                 y3="1.181959"
                                 z3="-1.062548"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.583602"
                                 y3="-2.560287"
                                 z3="-0.83885"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.851048"
                                 y3="0.443923"
                                 z3="-1.872593"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.908183"
                                 y3="-1.501458"
                                 z3="-1.745799"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.353817"
                                 y3="-0.167586"
                                 z3="2.489813"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.114221"
                                 y3="-2.465645"
                                 z3="-1.742613"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.346394"
                                 y3="-0.249017"
                                 z3="1.578913"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.445048"
                                 y3="-0.218258"
                                 z3="-0.216938"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721268"
                                 y3="1.075158"
                                 z3="-0.603248"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949059"
                                 y3="1.864152"
                                 z3="1.222909"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308292"
                                 y3="0.599872"
                                 z3="0.462437"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.218735"
                                 y3="-4.140425"
                                 z3="-1.155759"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.213503"
                                 y3="1.015125"
                                 z3="-0.979788"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.389523"
                                 y3="1.467085"
                                 z3="1.447405"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.668986"
                                 y3="3.022792"
                                 z3="-1.819712"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.274043"
                                 y3="3.504565"
                                 z3="-3.795373"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.589816"
                                 y3="1.93672"
                                 z3="-1.823017"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.232675"
                                 y3="-1.530492"
                                 z3="3.745671"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.405581"
                                 y3="0.482309"
                                 z3="4.090544"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.120688"
                                 y3="-2.709301"
                                 z3="1.013076"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.482219"
                                 y3="3.652421"
                                 z3="0.149878"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.223263"
                                 y3="-4.065457"
                                 z3="3.358316"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.941421"
                                 y3="-0.749029"
                                 z3="2.119958"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.39717"
                                 y3="2.467514"
                                 z3="0.589563"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2339,-2.4685,2.6857;1.5845,-1.9671,2.8594;.1248,2.2655,-2.6504;.5623,.8829,-3.5931;-3.2916,.5429,-3.5463;2.6538,2.2001,-.3116;3.8291,1.182,-1.0625;-1.5836,-2.5603,-.8388;-2.851,.4439,-1.8726;-2.9082,-1.5015,-1.7458;2.3538,-.1676,2.4898;-.1142,-2.4656,-1.7426;.3464,-.249,1.5789;-1.445,-.2183,-.2169;.7213,1.0752,-.6032;-.9491,1.8642,1.2229;-.3083,.5999,.4624;-2.2187,-4.1404,-1.1558;-4.2135,1.0151,-.9798;2.3895,1.4671,1.4474;1.669,3.0228,-1.8197;-.274,3.5046,-3.7954;-1.5898,1.9367,-1.823;-1.2327,-1.5305,3.7457;2.4056,.4823,4.0905;-1.1207,-2.7093,1.0131;3.4822,3.6524,.1499;-.2233,-4.0655,3.3583;3.9414,-.749,2.12;-1.3972,2.4675,.5896;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00775488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108634</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">0.00023751</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">0.00108634</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023751</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01021775</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">0.00262789</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="Mo"
                                 id="a1"
                                 x3="-0.235858"
                                 y3="-2.466897"
                                 z3="2.685129"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.583867"
                                 y3="-1.969446"
                                 z3="2.8573"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125616"
                                 y3="2.264269"
                                 z3="-2.652117"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.563058"
                                 y3="0.880508"
                                 z3="-3.593248"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.295866"
                                 y3="0.543272"
                                 z3="-3.546669"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.652543"
                                 y3="2.202471"
                                 z3="-0.310526"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.830028"
                                 y3="1.18689"
                                 z3="-1.061563"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582247"
                                 y3="-2.560261"
                                 z3="-0.838761"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.850707"
                                 y3="0.443854"
                                 z3="-1.874226"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.904508"
                                 y3="-1.502395"
                                 z3="-1.750151"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.354094"
                                 y3="-0.170001"
                                 z3="2.488019"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.109028"
                                 y3="-2.466033"
                                 z3="-1.736351"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.346693"
                                 y3="-0.250207"
                                 z3="1.577998"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444242"
                                 y3="-0.217334"
                                 z3="-0.218035"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.720502"
                                 y3="1.07818"
                                 z3="-0.601632"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949994"
                                 y3="1.863321"
                                 z3="1.226077"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308765"
                                 y3="0.600507"
                                 z3="0.463292"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.215758"
                                 y3="-4.141089"
                                 z3="-1.155741"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211497"
                                 y3="1.012943"
                                 z3="-0.977508"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.39017"
                                 y3="1.465345"
                                 z3="1.447123"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.669135"
                                 y3="3.022461"
                                 z3="-1.820995"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.27213"
                                 y3="3.502544"
                                 z3="-3.798218"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.589961"
                                 y3="1.936296"
                                 z3="-1.826044"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.229155"
                                 y3="-1.52691"
                                 z3="3.748409"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.410346"
                                 y3="0.478212"
                                 z3="4.089367"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.130906"
                                 y3="-2.704476"
                                 z3="1.016311"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.477825"
                                 y3="3.655955"
                                 z3="0.153158"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.22649"
                                 y3="-4.063924"
                                 z3="3.357849"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.94005"
                                 y3="-0.753508"
                                 z3="2.113922"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.397922"
                                 y3="2.467822"
                                 z3="0.593668"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2359,-2.4669,2.6851;1.5839,-1.9694,2.8573;.1256,2.2643,-2.6521;.5631,.8805,-3.5932;-3.2959,.5433,-3.5467;2.6525,2.2025,-.3105;3.83,1.1869,-1.0616;-1.5822,-2.5603,-.8388;-2.8507,.4439,-1.8742;-2.9045,-1.5024,-1.7502;2.3541,-.17,2.488;-.109,-2.466,-1.7364;.3467,-.2502,1.578;-1.4442,-.2173,-.218;.7205,1.0782,-.6016;-.95,1.8633,1.2261;-.3088,.6005,.4633;-2.2158,-4.1411,-1.1557;-4.2115,1.0129,-.9775;2.3902,1.4653,1.4471;1.6691,3.0225,-1.821;-.2721,3.5025,-3.7982;-1.59,1.9363,-1.826;-1.2292,-1.5269,3.7484;2.4103,.4782,4.0894;-1.1309,-2.7045,1.0163;3.4778,3.656,.1532;-.2265,-4.0639,3.3578;3.94,-.7535,2.1139;-1.3979,2.4678,.5937;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00775725</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107943</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">0.00023813</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">0.00107943</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023813</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01068737</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">0.00358143</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="Mo"
                                 id="a1"
                                 x3="-0.240022"
                                 y3="-2.462963"
                                 z3="2.685454"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.582016"
                                 y3="-1.972761"
                                 z3="2.855914"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125012"
                                 y3="2.264237"
                                 z3="-2.652114"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.563465"
                                 y3="0.879441"
                                 z3="-3.591258"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.299587"
                                 y3="0.54358"
                                 z3="-3.546875"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.652022"
                                 y3="2.204947"
                                 z3="-0.310876"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.830966"
                                 y3="1.194371"
                                 z3="-1.066516"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.578299"
                                 y3="-2.559944"
                                 z3="-0.839543"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.850702"
                                 y3="0.44322"
                                 z3="-1.875504"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.898936"
                                 y3="-1.503982"
                                 z3="-1.755348"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.355552"
                                 y3="-0.174935"
                                 z3="2.485877"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.10052"
                                 y3="-2.465708"
                                 z3="-1.72961"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.347713"
                                 y3="-0.251986"
                                 z3="1.576757"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.442982"
                                 y3="-0.216845"
                                 z3="-0.219417"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.719807"
                                 y3="1.081327"
                                 z3="-0.600403"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.950629"
                                 y3="1.861295"
                                 z3="1.229297"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308699"
                                 y3="0.600556"
                                 z3="0.463819"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.208961"
                                 y3="-4.141908"
                                 z3="-1.156733"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211189"
                                 y3="1.007997"
                                 z3="-0.975533"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.394651"
                                 y3="1.459659"
                                 z3="1.444242"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.667071"
                                 y3="3.024793"
                                 z3="-1.82028"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272261"
                                 y3="3.500932"
                                 z3="-3.800071"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.591517"
                                 y3="1.936365"
                                 z3="-1.827322"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.227024"
                                 y3="-1.517734"
                                 z3="3.749926"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.41514"
                                 y3="0.473417"
                                 z3="4.087119"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.141593"
                                 y3="-2.698658"
                                 z3="1.01959"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.474081"
                                 y3="3.659047"
                                 z3="0.156639"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.235576"
                                 y3="-4.059009"
                                 z3="3.36077"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.939657"
                                 y3="-0.762559"
                                 z3="2.109816"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.39976"
                                 y3="2.466174"
                                 z3="0.59802"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.24,-2.463,2.6855;1.582,-1.9728,2.8559;.125,2.2642,-2.6521;.5635,.8794,-3.5913;-3.2996,.5436,-3.5469;2.652,2.2049,-.3109;3.831,1.1944,-1.0665;-1.5783,-2.5599,-.8395;-2.8507,.4432,-1.8755;-2.8989,-1.504,-1.7553;2.3556,-.1749,2.4859;-.1005,-2.4657,-1.7296;.3477,-.252,1.5768;-1.443,-.2168,-.2194;.7198,1.0813,-.6004;-.9506,1.8613,1.2293;-.3087,.6006,.4638;-2.209,-4.1419,-1.1567;-4.2112,1.008,-.9755;2.3947,1.4597,1.4442;1.6671,3.0248,-1.8203;-.2723,3.5009,-3.8001;-1.5915,1.9364,-1.8273;-1.227,-1.5177,3.7499;2.4151,.4734,4.0871;-1.1416,-2.6987,1.0196;3.4741,3.659,.1566;-.2356,-4.059,3.3608;3.9397,-.7626,2.1098;-1.3998,2.4662,.598;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00776024</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089944</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">0.00024826</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">0.00089944</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024826</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01164164</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">0.00382949</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="Mo"
                                 id="a1"
                                 x3="-0.244577"
                                 y3="-2.459058"
                                 z3="2.686474"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.580009"
                                 y3="-1.976351"
                                 z3="2.853165"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.124634"
                                 y3="2.263981"
                                 z3="-2.652229"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.56452"
                                 y3="0.877404"
                                 z3="-3.588093"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.302229"
                                 y3="0.544073"
                                 z3="-3.548074"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.651298"
                                 y3="2.207671"
                                 z3="-0.311105"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.832907"
                                 y3="1.203347"
                                 z3="-1.0710"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.575165"
                                 y3="-2.559399"
                                 z3="-0.839203"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.850528"
                                 y3="0.442521"
                                 z3="-1.877533"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.893238"
                                 y3="-1.505198"
                                 z3="-1.760396"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.357557"
                                 y3="-0.180301"
                                 z3="2.48263"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.092377"
                                 y3="-2.465226"
                                 z3="-1.720956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.348911"
                                 y3="-0.254149"
                                 z3="1.574837"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.442702"
                                 y3="-0.215814"
                                 z3="-0.220316"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.719065"
                                 y3="1.084392"
                                 z3="-0.599563"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.950376"
                                 y3="1.859147"
                                 z3="1.232994"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308747"
                                 y3="0.60063"
                                 z3="0.464116"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.20223"
                                 y3="-4.142572"
                                 z3="-1.157633"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211313"
                                 y3="1.002896"
                                 z3="-0.975189"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.398602"
                                 y3="1.454738"
                                 z3="1.441791"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.66475"
                                 y3="3.027665"
                                 z3="-1.819624"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272282"
                                 y3="3.497859"
                                 z3="-3.803384"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.592783"
                                 y3="1.936559"
                                 z3="-1.828674"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.225201"
                                 y3="-1.509581"
                                 z3="3.753037"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.420716"
                                 y3="0.467006"
                                 z3="4.084205"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.153235"
                                 y3="-2.692494"
                                 z3="1.02371"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.468472"
                                 y3="3.663101"
                                 z3="0.160596"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.244602"
                                 y3="-4.054676"
                                 z3="3.362948"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.939865"
                                 y3="-0.771294"
                                 z3="2.104219"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.400826"
                                 y3="2.465492"
                                 z3="0.604088"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2446,-2.4591,2.6865;1.58,-1.9764,2.8532;.1246,2.264,-2.6522;.5645,.8774,-3.5881;-3.3022,.5441,-3.5481;2.6513,2.2077,-.3111;3.8329,1.2033,-1.071;-1.5752,-2.5594,-.8392;-2.8505,.4425,-1.8775;-2.8932,-1.5052,-1.7604;2.3576,-.1803,2.4826;-.0924,-2.4652,-1.721;.3489,-.2541,1.5748;-1.4427,-.2158,-.2203;.7191,1.0844,-.5996;-.9504,1.8591,1.233;-.3087,.6006,.4641;-2.2022,-4.1426,-1.1576;-4.2113,1.0029,-.9752;2.3986,1.4547,1.4418;1.6647,3.0277,-1.8196;-.2723,3.4979,-3.8034;-1.5928,1.9366,-1.8287;-1.2252,-1.5096,3.753;2.4207,.467,4.0842;-1.1532,-2.6925,1.0237;3.4685,3.6631,.1606;-.2446,-4.0547,3.3629;3.9399,-.7713,2.1042;-1.4008,2.4655,.6041;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00775673</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087301</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">0.00024407</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">0.00087301</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024407</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01235604</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">0.00396080</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="Mo"
                                 id="a1"
                                 x3="-0.249389"
                                 y3="-2.455469"
                                 z3="2.688238"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.577632"
                                 y3="-1.979805"
                                 z3="2.850395"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.124005"
                                 y3="2.264672"
                                 z3="-2.65248"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.565267"
                                 y3="0.87667"
                                 z3="-3.585659"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.303268"
                                 y3="0.544183"
                                 z3="-3.550434"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.650448"
                                 y3="2.210289"
                                 z3="-0.311673"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.834883"
                                 y3="1.212165"
                                 z3="-1.075339"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.572739"
                                 y3="-2.559065"
                                 z3="-0.837546"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.849772"
                                 y3="0.441523"
                                 z3="-1.880457"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.886937"
                                 y3="-1.506442"
                                 z3="-1.765643"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.359658"
                                 y3="-0.185736"
                                 z3="2.47868"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.084304"
                                 y3="-2.4652"
                                 z3="-1.709785"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.350185"
                                 y3="-0.25679"
                                 z3="1.572232"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.442925"
                                 y3="-0.214508"
                                 z3="-0.221096"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.718061"
                                 y3="1.087621"
                                 z3="-0.599185"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949681"
                                 y3="1.856758"
                                 z3="1.237074"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308882"
                                 y3="0.600658"
                                 z3="0.464082"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.195865"
                                 y3="-4.143464"
                                 z3="-1.157696"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211443"
                                 y3="0.997377"
                                 z3="-0.976648"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.402288"
                                 y3="1.45018"
                                 z3="1.4392"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.66251"
                                 y3="3.030931"
                                 z3="-1.819317"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272562"
                                 y3="3.496205"
                                 z3="-3.806259"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.594033"
                                 y3="1.937006"
                                 z3="-1.830326"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.223763"
                                 y3="-1.502854"
                                 z3="3.757692"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.426541"
                                 y3="0.460253"
                                 z3="4.080637"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.165591"
                                 y3="-2.686265"
                                 z3="1.02879"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.462637"
                                 y3="3.666969"
                                 z3="0.164313"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.25304"
                                 y3="-4.051059"
                                 z3="3.364771"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.940098"
                                 y3="-0.780015"
                                 z3="2.097875"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401128"
                                 y3="2.46558"
                                 z3="0.611401"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2494,-2.4555,2.6882;1.5776,-1.9798,2.8504;.124,2.2647,-2.6525;.5653,.8767,-3.5857;-3.3033,.5442,-3.5504;2.6504,2.2103,-.3117;3.8349,1.2122,-1.0753;-1.5727,-2.5591,-.8375;-2.8498,.4415,-1.8805;-2.8869,-1.5064,-1.7656;2.3597,-.1857,2.4787;-.0843,-2.4652,-1.7098;.3502,-.2568,1.5722;-1.4429,-.2145,-.2211;.7181,1.0876,-.5992;-.9497,1.8568,1.2371;-.3089,.6007,.4641;-2.1959,-4.1435,-1.1577;-4.2114,.9974,-.9766;2.4023,1.4502,1.4392;1.6625,3.0309,-1.8193;-.2726,3.4962,-3.8063;-1.594,1.937,-1.8303;-1.2238,-1.5029,3.7577;2.4265,.4603,4.0806;-1.1656,-2.6863,1.0288;3.4626,3.667,.1643;-.253,-4.0511,3.3648;3.9401,-.78,2.0979;-1.4011,2.4656,.6114;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00775488</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088084</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">0.00023826</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">0.00088084</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023826</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01350616</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">0.00469790</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="Mo"
                                 id="a1"
                                 x3="-0.255367"
                                 y3="-2.451117"
                                 z3="2.690807"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.574802"
                                 y3="-1.984412"
                                 z3="2.845707"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.123082"
                                 y3="2.265956"
                                 z3="-2.652517"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.566787"
                                 y3="0.876512"
                                 z3="-3.582431"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.303316"
                                 y3="0.543173"
                                 z3="-3.553392"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.64947"
                                 y3="2.213511"
                                 z3="-0.312276"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.837545"
                                 y3="1.222796"
                                 z3="-1.079885"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.570033"
                                 y3="-2.558719"
                                 z3="-0.835064"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.848763"
                                 y3="0.439905"
                                 z3="-1.883782"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.880056"
                                 y3="-1.508102"
                                 z3="-1.770692"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.362299"
                                 y3="-0.19269"
                                 z3="2.473346"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.075259"
                                 y3="-2.464458"
                                 z3="-1.696279"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.350807"
                                 y3="-0.259081"
                                 z3="1.569993"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.443261"
                                 y3="-0.213047"
                                 z3="-0.2219"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.716907"
                                 y3="1.091192"
                                 z3="-0.598785"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949077"
                                 y3="1.854417"
                                 z3="1.241165"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.309123"
                                 y3="0.600814"
                                 z3="0.463879"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.18822"
                                 y3="-4.14464"
                                 z3="-1.157258"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211664"
                                 y3="0.991319"
                                 z3="-0.979227"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.40651"
                                 y3="1.444771"
                                 z3="1.436053"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.659657"
                                 y3="3.035171"
                                 z3="-1.818643"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.273139"
                                 y3="3.494686"
                                 z3="-3.809352"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.595608"
                                 y3="1.937341"
                                 z3="-1.832436"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.222372"
                                 y3="-1.494665"
                                 z3="3.763418"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.43377"
                                 y3="0.451056"
                                 z3="4.075928"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.178785"
                                 y3="-2.679591"
                                 z3="1.034646"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.455521"
                                 y3="3.671659"
                                 z3="0.168901"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.2633"
                                 y3="-4.046542"
                                 z3="3.367584"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.940397"
                                 y3="-0.79081"
                                 z3="2.089376"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401316"
                                 y3="2.465959"
                                 z3="0.618957"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2554,-2.4511,2.6908;1.5748,-1.9844,2.8457;.1231,2.266,-2.6525;.5668,.8765,-3.5824;-3.3033,.5432,-3.5534;2.6495,2.2135,-.3123;3.8375,1.2228,-1.0799;-1.57,-2.5587,-.8351;-2.8488,.4399,-1.8838;-2.8801,-1.5081,-1.7707;2.3623,-.1927,2.4733;-.0753,-2.4645,-1.6963;.3508,-.2591,1.57;-1.4433,-.213,-.2219;.7169,1.0912,-.5988;-.9491,1.8544,1.2412;-.3091,.6008,.4639;-2.1882,-4.1446,-1.1573;-4.2117,.9913,-.9792;2.4065,1.4448,1.4361;1.6597,3.0352,-1.8186;-.2731,3.4947,-3.8094;-1.5956,1.9373,-1.8324;-1.2224,-1.4947,3.7634;2.4338,.4511,4.0759;-1.1788,-2.6796,1.0346;3.4555,3.6717,.1689;-.2633,-4.0465,3.3676;3.9404,-.7908,2.0894;-1.4013,2.466,.619;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00773839</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00098048</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">0.00024716</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">0.00098048</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024716</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01320777</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">0.00395158</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="Mo"
                                 id="a1"
                                 x3="-0.259627"
                                 y3="-2.448629"
                                 z3="2.692596"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.572651"
                                 y3="-1.987912"
                                 z3="2.84203"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.122697"
                                 y3="2.267075"
                                 z3="-2.653436"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.568019"
                                 y3="0.876636"
                                 z3="-3.581225"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.303089"
                                 y3="0.542225"
                                 z3="-3.556866"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.648005"
                                 y3="2.216503"
                                 z3="-0.312205"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.838819"
                                 y3="1.230529"
                                 z3="-1.081765"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.568787"
                                 y3="-2.558768"
                                 z3="-0.831946"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.84736"
                                 y3="0.43866"
                                 z3="-1.887569"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.873813"
                                 y3="-1.509612"
                                 z3="-1.775979"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.364012"
                                 y3="-0.197563"
                                 z3="2.468836"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.068148"
                                 y3="-2.465042"
                                 z3="-1.683071"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.351576"
                                 y3="-0.261437"
                                 z3="1.567404"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.443862"
                                 y3="-0.21129"
                                 z3="-0.222684"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.715488"
                                 y3="1.095086"
                                 z3="-0.597967"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.948872"
                                 y3="1.852763"
                                 z3="1.24559"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.309725"
                                 y3="0.601423"
                                 z3="0.464133"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.183311"
                                 y3="-4.145857"
                                 z3="-1.155748"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211104"
                                 y3="0.986613"
                                 z3="-0.982155"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.409007"
                                 y3="1.441571"
                                 z3="1.43427"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.658103"
                                 y3="3.037905"
                                 z3="-1.818961"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.272939"
                                 y3="3.49423"
                                 z3="-3.812146"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.596528"
                                 y3="1.937734"
                                 z3="-1.835197"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.219994"
                                 y3="-1.490308"
                                 z3="3.769512"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.440447"
                                 y3="0.44377"
                                 z3="4.072186"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.191925"
                                 y3="-2.673298"
                                 z3="1.040633"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.450049"
                                 y3="3.675738"
                                 z3="0.172243"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.26951"
                                 y3="-4.044564"
                                 z3="3.368168"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.939863"
                                 y3="-0.798963"
                                 z3="2.080781"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.40125"
                                 y3="2.46715"
                                 z3="0.626378"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2596,-2.4486,2.6926;1.5727,-1.9879,2.842;.1227,2.2671,-2.6534;.568,.8766,-3.5812;-3.3031,.5422,-3.5569;2.648,2.2165,-.3122;3.8388,1.2305,-1.0818;-1.5688,-2.5588,-.8319;-2.8474,.4387,-1.8876;-2.8738,-1.5096,-1.776;2.364,-.1976,2.4688;-.0681,-2.465,-1.6831;.3516,-.2614,1.5674;-1.4439,-.2113,-.2227;.7155,1.0951,-.598;-.9489,1.8528,1.2456;-.3097,.6014,.4641;-2.1833,-4.1459,-1.1557;-4.2111,.9866,-.9822;2.409,1.4416,1.4343;1.6581,3.0379,-1.819;-.2729,3.4942,-3.8121;-1.5965,1.9377,-1.8352;-1.22,-1.4903,3.7695;2.4404,.4438,4.0722;-1.1919,-2.6733,1.0406;3.45,3.6757,.1722;-.2695,-4.0446,3.3682;3.9399,-.799,2.0808;-1.4013,2.4672,.6264;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00771879</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113880</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">0.00029370</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">0.00113880</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01894164</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">0.00630588</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="Mo"
                                 id="a1"
                                 x3="-0.267887"
                                 y3="-2.443472"
                                 z3="2.697668"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.567942"
                                 y3="-1.993516"
                                 z3="2.838748"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.119917"
                                 y3="2.273426"
                                 z3="-2.652578"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.569773"
                                 y3="0.884491"
                                 z3="-3.580594"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.298941"
                                 y3="0.538074"
                                 z3="-3.562285"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.647213"
                                 y3="2.22093"
                                 z3="-0.31417"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.839487"
                                 y3="1.242763"
                                 z3="-1.091473"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.565923"
                                 y3="-2.560226"
                                 z3="-0.826831"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.844542"
                                 y3="0.43492"
                                 z3="-1.89257"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.864289"
                                 y3="-1.513514"
                                 z3="-1.782289"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.367385"
                                 y3="-0.206866"
                                 z3="2.461923"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.057439"
                                 y3="-2.467382"
                                 z3="-1.664129"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.352968"
                                 y3="-0.265019"
                                 z3="1.563334"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.443305"
                                 y3="-0.210345"
                                 z3="-0.224782"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.713972"
                                 y3="1.100556"
                                 z3="-0.59812"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.948433"
                                 y3="1.849035"
                                 z3="1.250001"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.309264"
                                 y3="0.601245"
                                 z3="0.462852"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.175857"
                                 y3="-4.148858"
                                 z3="-1.152184"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211194"
                                 y3="0.977649"
                                 z3="-0.988455"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.416791"
                                 y3="1.432407"
                                 z3="1.427838"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.6534"
                                 y3="3.046242"
                                 z3="-1.816369"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.276604"
                                 y3="3.500483"
                                 z3="-3.81106"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.599223"
                                 y3="1.938429"
                                 z3="-1.837354"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.220104"
                                 y3="-1.478837"
                                 z3="3.776192"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.448152"
                                 y3="0.434146"
                                 z3="4.065123"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.206261"
                                 y3="-2.666988"
                                 z3="1.048792"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.445968"
                                 y3="3.67979"
                                 z3="0.176397"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.283747"
                                 y3="-4.038504"
                                 z3="3.375144"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.940066"
                                 y3="-0.815594"
                                 z3="2.072479"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401126"
                                 y3="2.466899"
                                 z3="0.634591"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2679,-2.4435,2.6977;1.5679,-1.9935,2.8387;.1199,2.2734,-2.6526;.5698,.8845,-3.5806;-3.2989,.5381,-3.5623;2.6472,2.2209,-.3142;3.8395,1.2428,-1.0915;-1.5659,-2.5602,-.8268;-2.8445,.4349,-1.8926;-2.8643,-1.5135,-1.7823;2.3674,-.2069,2.4619;-.0574,-2.4674,-1.6641;.353,-.265,1.5633;-1.4433,-.2103,-.2248;.714,1.1006,-.5981;-.9484,1.849,1.25;-.3093,.6012,.4629;-2.1759,-4.1489,-1.1522;-4.2112,.9776,-.9885;2.4168,1.4324,1.4278;1.6534,3.0462,-1.8164;-.2766,3.5005,-3.8111;-1.5992,1.9384,-1.8374;-1.2201,-1.4788,3.7762;2.4482,.4341,4.0651;-1.2063,-2.667,1.0488;3.446,3.6798,.1764;-.2837,-4.0385,3.3751;3.9401,-.8156,2.0725;-1.4011,2.4669,.6346;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00771012</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131624</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">0.00037950</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">0.00131624</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037950</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01211194</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">0.00334169</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="Mo"
                                 id="a1"
                                 x3="-0.269168"
                                 y3="-2.44349"
                                 z3="2.697419"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.567498"
                                 y3="-1.995681"
                                 z3="2.834269"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.121401"
                                 y3="2.271942"
                                 z3="-2.655116"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.571308"
                                 y3="0.881174"
                                 z3="-3.580448"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.300394"
                                 y3="0.537796"
                                 z3="-3.564764"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.645191"
                                 y3="2.223368"
                                 z3="-0.312308"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.840735"
                                 y3="1.247395"
                                 z3="-1.087363"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.566301"
                                 y3="-2.560013"
                                 z3="-0.823978"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.843537"
                                 y3="0.434826"
                                 z3="-1.895684"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.860605"
                                 y3="-1.514069"
                                 z3="-1.786086"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.367588"
                                 y3="-0.208499"
                                 z3="2.458716"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.053963"
                                 y3="-2.468166"
                                 z3="-1.654486"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.352955"
                                 y3="-0.266119"
                                 z3="1.561734"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444167"
                                 y3="-0.2080"
                                 z3="-0.225105"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.712737"
                                 y3="1.103833"
                                 z3="-0.596471"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.948902"
                                 y3="1.849101"
                                 z3="1.254077"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.310553"
                                 y3="0.602753"
                                 z3="0.464076"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.17431"
                                 y3="-4.149246"
                                 z3="-1.150067"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.20961"
                                 y3="0.976249"
                                 z3="-0.989851"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.415311"
                                 y3="1.433597"
                                 z3="1.429385"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.654309"
                                 y3="3.045411"
                                 z3="-1.818455"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.273574"
                                 y3="3.497449"
                                 z3="-3.815761"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.59862"
                                 y3="1.93833"
                                 z3="-1.841445"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.215567"
                                 y3="-1.479873"
                                 z3="3.781947"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.454736"
                                 y3="0.427987"
                                 z3="4.063454"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.218373"
                                 y3="-2.660468"
                                 z3="1.053814"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.439766"
                                 y3="3.683905"
                                 z3="0.180131"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.283865"
                                 y3="-4.039947"
                                 z3="3.371624"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.93808"
                                 y3="-0.81817"
                                 z3="2.06205"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.40121"
                                 y3="2.468993"
                                 z3="0.64053"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2692,-2.4435,2.6974;1.5675,-1.9957,2.8343;.1214,2.2719,-2.6551;.5713,.8812,-3.5804;-3.3004,.5378,-3.5648;2.6452,2.2234,-.3123;3.8407,1.2474,-1.0874;-1.5663,-2.56,-.824;-2.8435,.4348,-1.8957;-2.8606,-1.5141,-1.7861;2.3676,-.2085,2.4587;-.054,-2.4682,-1.6545;.353,-.2661,1.5617;-1.4442,-.208,-.2251;.7127,1.1038,-.5965;-.9489,1.8491,1.2541;-.3106,.6028,.4641;-2.1743,-4.1492,-1.1501;-4.2096,.9762,-.9899;2.4153,1.4336,1.4294;1.6543,3.0454,-1.8185;-.2736,3.4974,-3.8158;-1.5986,1.9383,-1.8414;-1.2156,-1.4799,3.7819;2.4547,.428,4.0635;-1.2184,-2.6605,1.0538;3.4398,3.6839,.1801;-.2839,-4.0399,3.3716;3.9381,-.8182,2.0621;-1.4012,2.469,.6405;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00767773</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150507</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">0.00041094</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">0.00150507</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041094</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01474859</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">0.00421333</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="Mo"
                                 id="a1"
                                 x3="-0.272773"
                                 y3="-2.442978"
                                 z3="2.699884"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.565113"
                                 y3="-1.999041"
                                 z3="2.83065"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.121214"
                                 y3="2.274858"
                                 z3="-2.657009"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.572815"
                                 y3="0.884308"
                                 z3="-3.581972"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.297423"
                                 y3="0.534833"
                                 z3="-3.569302"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.643474"
                                 y3="2.227013"
                                 z3="-0.311844"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.840396"
                                 y3="1.254318"
                                 z3="-1.088955"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.566054"
                                 y3="-2.561339"
                                 z3="-0.818672"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.840854"
                                 y3="0.432911"
                                 z3="-1.900039"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.853988"
                                 y3="-1.516627"
                                 z3="-1.791238"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.368533"
                                 y3="-0.212554"
                                 z3="2.453803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.048435"
                                 y3="-2.471408"
                                 z3="-1.639738"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.353667"
                                 y3="-0.268218"
                                 z3="1.558472"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444443"
                                 y3="-0.205777"
                                 z3="-0.226328"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.71118"
                                 y3="1.109146"
                                 z3="-0.595128"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.949577"
                                 y3="1.848114"
                                 z3="1.258792"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.311275"
                                 y3="0.604274"
                                 z3="0.464575"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.172628"
                                 y3="-4.150954"
                                 z3="-1.145731"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.208456"
                                 y3="0.971769"
                                 z3="-0.994921"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.417541"
                                 y3="1.431088"
                                 z3="1.427819"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.65319"
                                 y3="3.048593"
                                 z3="-1.818633"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.273187"
                                 y3="3.500525"
                                 z3="-3.817657"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.599041"
                                 y3="1.938871"
                                 z3="-1.845417"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.212667"
                                 y3="-1.477383"
                                 z3="3.788323"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.462514"
                                 y3="0.420732"
                                 z3="4.059484"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.231354"
                                 y3="-2.654212"
                                 z3="1.061137"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.435464"
                                 y3="3.68767"
                                 z3="0.184456"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.288475"
                                 y3="-4.039957"
                                 z3="3.372885"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.935688"
                                 y3="-0.826653"
                                 z3="2.050805"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401268"
                                 y3="2.470444"
                                 z3="0.647336"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2728,-2.443,2.6999;1.5651,-1.999,2.8306;.1212,2.2749,-2.657;.5728,.8843,-3.582;-3.2974,.5348,-3.5693;2.6435,2.227,-.3118;3.8404,1.2543,-1.089;-1.5661,-2.5613,-.8187;-2.8409,.4329,-1.9;-2.854,-1.5166,-1.7912;2.3685,-.2126,2.4538;-.0484,-2.4714,-1.6397;.3537,-.2682,1.5585;-1.4444,-.2058,-.2263;.7112,1.1091,-.5951;-.9496,1.8481,1.2588;-.3113,.6043,.4646;-2.1726,-4.151,-1.1457;-4.2085,.9718,-.9949;2.4175,1.4311,1.4278;1.6532,3.0486,-1.8186;-.2732,3.5005,-3.8177;-1.599,1.9389,-1.8454;-1.2127,-1.4774,3.7883;2.4625,.4207,4.0595;-1.2314,-2.6542,1.0611;3.4355,3.6877,.1845;-.2885,-4.04,3.3729;3.9357,-.8267,2.0508;-1.4013,2.4704,.6473;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00763725</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192944</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">0.00050204</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">0.00192944</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01855392</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">0.00585635</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="Mo"
                                 id="a1"
                                 x3="-0.278252"
                                 y3="-2.443204"
                                 z3="2.705701"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.561009"
                                 y3="-2.004195"
                                 z3="2.82564"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.120048"
                                 y3="2.281713"
                                 z3="-2.659106"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.575098"
                                 y3="0.892784"
                                 z3="-3.584917"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.289586"
                                 y3="0.528618"
                                 z3="-3.575174"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.641873"
                                 y3="2.232263"
                                 z3="-0.311963"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.839361"
                                 y3="1.264362"
                                 z3="-1.094189"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.565308"
                                 y3="-2.564285"
                                 z3="-0.810717"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.836389"
                                 y3="0.4294"
                                 z3="-1.904792"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.845226"
                                 y3="-1.520878"
                                 z3="-1.796142"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.369723"
                                 y3="-0.218705"
                                 z3="2.446846"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.041901"
                                 y3="-2.477021"
                                 z3="-1.621184"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.354084"
                                 y3="-0.269879"
                                 z3="1.554746"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.444021"
                                 y3="-0.203102"
                                 z3="-0.228358"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.709495"
                                 y3="1.116685"
                                 z3="-0.593564"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.951204"
                                 y3="1.847023"
                                 z3="1.263206"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.311648"
                                 y3="0.606479"
                                 z3="0.464464"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.171703"
                                 y3="-4.153701"
                                 z3="-1.138912"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.207562"
                                 y3="0.965594"
                                 z3="-1.003517"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.422128"
                                 y3="1.426188"
                                 z3="1.424432"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.650543"
                                 y3="3.055156"
                                 z3="-1.817213"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.274178"
                                 y3="3.508506"
                                 z3="-3.818509"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.599854"
                                 y3="1.940054"
                                 z3="-1.850149"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.210596"
                                 y3="-1.472324"
                                 z3="3.795942"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.472812"
                                 y3="0.410194"
                                 z3="4.053681"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.243894"
                                 y3="-2.648936"
                                 z3="1.070765"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.431509"
                                 y3="3.692103"
                                 z3="0.190313"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.297131"
                                 y3="-4.039642"
                                 z3="3.379786"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.931629"
                                 y3="-0.840358"
                                 z3="2.035474"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401966"
                                 y3="2.471475"
                                 z3="0.653246"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2783,-2.4432,2.7057;1.561,-2.0042,2.8256;.12,2.2817,-2.6591;.5751,.8928,-3.5849;-3.2896,.5286,-3.5752;2.6419,2.2323,-.312;3.8394,1.2644,-1.0942;-1.5653,-2.5643,-.8107;-2.8364,.4294,-1.9048;-2.8452,-1.5209,-1.7961;2.3697,-.2187,2.4468;-.0419,-2.477,-1.6212;.3541,-.2699,1.5547;-1.444,-.2031,-.2284;.7095,1.1167,-.5936;-.9512,1.847,1.2632;-.3116,.6065,.4645;-2.1717,-4.1537,-1.1389;-4.2076,.9656,-1.0035;2.4221,1.4262,1.4244;1.6505,3.0552,-1.8172;-.2742,3.5085,-3.8185;-1.5999,1.9401,-1.8501;-1.2106,-1.4723,3.7959;2.4728,.4102,4.0537;-1.2439,-2.6489,1.0708;3.4315,3.6921,.1903;-.2971,-4.0396,3.3798;3.9316,-.8404,2.0355;-1.402,2.4715,.6532;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00760564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292767</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">0.00060886</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">0.00292767</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060886</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01661840</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">0.00600136</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="Mo"
                                 id="a1"
                                 x3="-0.284632"
                                 y3="-2.441866"
                                 z3="2.711158"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.556409"
                                 y3="-2.010029"
                                 z3="2.819881"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.118363"
                                 y3="2.287419"
                                 z3="-2.659993"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.576297"
                                 y3="0.898749"
                                 z3="-3.584796"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.282598"
                                 y3="0.523212"
                                 z3="-3.579622"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.64067"
                                 y3="2.236591"
                                 z3="-0.312341"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.839262"
                                 y3="1.274952"
                                 z3="-1.100639"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.561349"
                                 y3="-2.566082"
                                 z3="-0.804912"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.832707"
                                 y3="0.426411"
                                 z3="-1.908191"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.835363"
                                 y3="-1.524539"
                                 z3="-1.800505"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.371232"
                                 y3="-0.226162"
                                 z3="2.439702"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.032219"
                                 y3="-2.480293"
                                 z3="-1.604565"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.353999"
                                 y3="-0.270184"
                                 z3="1.552713"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.44329"
                                 y3="-0.200338"
                                 z3="-0.230078"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.707826"
                                 y3="1.123421"
                                 z3="-0.591523"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.953638"
                                 y3="1.846778"
                                 z3="1.266765"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.312375"
                                 y3="0.608947"
                                 z3="0.465079"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.165869"
                                 y3="-4.155929"
                                 z3="-1.1342"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.207856"
                                 y3="0.958517"
                                 z3="-1.010605"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.427507"
                                 y3="1.419936"
                                 z3="1.420653"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.647316"
                                 y3="3.061394"
                                 z3="-1.815226"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.275368"
                                 y3="3.513659"
                                 z3="-3.819998"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.601467"
                                 y3="1.941768"
                                 z3="-1.853326"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.20844"
                                 y3="-1.463892"
                                 z3="3.802346"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.484744"
                                 y3="0.397949"
                                 z3="4.04771"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.256665"
                                 y3="-2.642068"
                                 z3="1.079264"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.426804"
                                 y3="3.695987"
                                 z3="0.19625"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.309367"
                                 y3="-4.036985"
                                 z3="3.388095"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.927264"
                                 y3="-0.856123"
                                 z3="2.019109"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4056"
                                 y3="2.471168"
                                 z3="0.657633"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.2846,-2.4419,2.7112;1.5564,-2.01,2.8199;.1184,2.2874,-2.66;.5763,.8987,-3.5848;-3.2826,.5232,-3.5796;2.6407,2.2366,-.3123;3.8393,1.275,-1.1006;-1.5613,-2.5661,-.8049;-2.8327,.4264,-1.9082;-2.8354,-1.5245,-1.8005;2.3712,-.2262,2.4397;-.0322,-2.4803,-1.6046;.354,-.2702,1.5527;-1.4433,-.2003,-.2301;.7078,1.1234,-.5915;-.9536,1.8468,1.2668;-.3124,.6089,.4651;-2.1659,-4.1559,-1.1342;-4.2079,.9585,-1.0106;2.4275,1.4199,1.4207;1.6473,3.0614,-1.8152;-.2754,3.5137,-3.82;-1.6015,1.9418,-1.8533;-1.2084,-1.4639,3.8023;2.4847,.3979,4.0477;-1.2567,-2.6421,1.0793;3.4268,3.696,.1963;-.3094,-4.037,3.3881;3.9273,-.8561,2.0191;-1.4056,2.4712,.6576;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00758968</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00316985</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">0.00065311</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">0.00316985</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065311</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02597389</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">0.00935877</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="Mo"
                                 id="a1"
                                 x3="-0.294017"
                                 y3="-2.442567"
                                 z3="2.723639"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.548038"
                                 y3="-2.018393"
                                 z3="2.813188"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.114467"
                                 y3="2.30039"
                                 z3="-2.660326"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.577444"
                                 y3="0.914107"
                                 z3="-3.586182"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.264335"
                                 y3="0.512282"
                                 z3="-3.585604"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.639855"
                                 y3="2.242757"
                                 z3="-0.313915"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.838376"
                                 y3="1.29018"
                                 z3="-1.113385"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.555118"
                                 y3="-2.57083"
                                 z3="-0.795852"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.82543"
                                 y3="0.421268"
                                 z3="-1.910796"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.821936"
                                 y3="-1.530158"
                                 z3="-1.802041"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.372842"
                                 y3="-0.237165"
                                 z3="2.428552"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.020404"
                                 y3="-2.488274"
                                 z3="-1.584737"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.352895"
                                 y3="-0.267312"
                                 z3="1.551814"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440957"
                                 y3="-0.196883"
                                 z3="-0.232748"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.706513"
                                 y3="1.132725"
                                 z3="-0.589524"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.958184"
                                 y3="1.848037"
                                 z3="1.267246"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.312214"
                                 y3="0.612962"
                                 z3="0.4648"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.160525"
                                 y3="-4.159967"
                                 z3="-1.126254"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.209268"
                                 y3="0.94919"
                                 z3="-1.024196"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.436232"
                                 y3="1.409878"
                                 z3="1.413926"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.641302"
                                 y3="3.073534"
                                 z3="-1.810036"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.279812"
                                 y3="3.527484"
                                 z3="-3.81908"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.603733"
                                 y3="1.94578"
                                 z3="-1.855532"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.208294"
                                 y3="-1.450632"
                                 z3="3.810369"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.502313"
                                 y3="0.38007"
                                 z3="4.038039"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.265759"
                                 y3="-2.640045"
                                 z3="1.090836"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.422604"
                                 y3="3.700325"
                                 z3="0.204329"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.33009"
                                 y3="-4.033887"
                                 z3="3.408798"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.918691"
                                 y3="-0.882097"
                                 z3="1.993675"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.412601"
                                 y3="2.469607"
                                 z3="0.656835"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.294,-2.4426,2.7236;1.548,-2.0184,2.8132;.1145,2.3004,-2.6603;.5774,.9141,-3.5862;-3.2643,.5123,-3.5856;2.6399,2.2428,-.3139;3.8384,1.2902,-1.1134;-1.5551,-2.5708,-.7959;-2.8254,.4213,-1.9108;-2.8219,-1.5302,-1.802;2.3728,-.2372,2.4286;-.0204,-2.4883,-1.5847;.3529,-.2673,1.5518;-1.441,-.1969,-.2327;.7065,1.1327,-.5895;-.9582,1.848,1.2672;-.3122,.613,.4648;-2.1605,-4.16,-1.1263;-4.2093,.9492,-1.0242;2.4362,1.4099,1.4139;1.6413,3.0735,-1.81;-.2798,3.5275,-3.8191;-1.6037,1.9458,-1.8555;-1.2083,-1.4506,3.8104;2.5023,.3801,4.038;-1.2658,-2.64,1.0908;3.4226,3.7003,.2043;-.3301,-4.0339,3.4088;3.9187,-.8821,1.9937;-1.4126,2.4696,.6568;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00757510</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00317722</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">0.00066192</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">0.00317722</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066192</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02707689</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">0.00670231</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="Mo"
                                 id="a1"
                                 x3="-0.300182"
                                 y3="-2.443083"
                                 z3="2.729397"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.542685"
                                 y3="-2.02486"
                                 z3="2.803165"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.113657"
                                 y3="2.302398"
                                 z3="-2.661604"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.577743"
                                 y3="0.912695"
                                 z3="-3.581714"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.25516"
                                 y3="0.507091"
                                 z3="-3.588402"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.637382"
                                 y3="2.246385"
                                 z3="-0.312541"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.840969"
                                 y3="1.300651"
                                 z3="-1.112517"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.5487"
                                 y3="-2.571264"
                                 z3="-0.791929"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.821782"
                                 y3="0.419911"
                                 z3="-1.911901"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.812878"
                                 y3="-1.53156"
                                 z3="-1.801743"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.37319"
                                 y3="-0.244303"
                                 z3="2.419261"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.009156"
                                 y3="-2.488362"
                                 z3="-1.571167"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.349831"
                                 y3="-0.262235"
                                 z3="1.554588"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440879"
                                 y3="-0.192551"
                                 z3="-0.232716"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.705156"
                                 y3="1.137497"
                                 z3="-0.586868"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.961354"
                                 y3="1.852045"
                                 z3="1.268533"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.314158"
                                 y3="0.617532"
                                 z3="0.466823"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.149989"
                                 y3="-4.161504"
                                 z3="-1.123743"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.210288"
                                 y3="0.944883"
                                 z3="-1.031002"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.436677"
                                 y3="1.408099"
                                 z3="1.41427"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.639324"
                                 y3="3.07654"
                                 z3="-1.810094"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.278876"
                                 y3="3.525198"
                                 z3="-3.825385"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.604598"
                                 y3="1.948874"
                                 z3="-1.857208"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.20424"
                                 y3="-1.444807"
                                 z3="3.818843"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.519763"
                                 y3="0.361747"
                                 z3="4.031482"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.277692"
                                 y3="-2.633977"
                                 z3="1.098266"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.412138"
                                 y3="3.706272"
                                 z3="0.210374"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.343267"
                                 y3="-4.03342"
                                 z3="3.41622"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.910613"
                                 y3="-0.896743"
                                 z3="1.966598"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.417034"
                                 y3="2.473218"
                                 z3="0.658553"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3002,-2.4431,2.7294;1.5427,-2.0249,2.8032;.1137,2.3024,-2.6616;.5777,.9127,-3.5817;-3.2552,.5071,-3.5884;2.6374,2.2464,-.3125;3.841,1.3007,-1.1125;-1.5487,-2.5713,-.7919;-2.8218,.4199,-1.9119;-2.8129,-1.5316,-1.8017;2.3732,-.2443,2.4193;-.0092,-2.4884,-1.5712;.3498,-.2622,1.5546;-1.4409,-.1926,-.2327;.7052,1.1375,-.5869;-.9614,1.852,1.2685;-.3142,.6175,.4668;-2.15,-4.1615,-1.1237;-4.2103,.9449,-1.031;2.4367,1.4081,1.4143;1.6393,3.0765,-1.8101;-.2789,3.5252,-3.8254;-1.6046,1.9489,-1.8572;-1.2042,-1.4448,3.8188;2.5198,.3617,4.0315;-1.2777,-2.634,1.0983;3.4121,3.7063,.2104;-.3433,-4.0334,3.4162;3.9106,-.8967,1.9666;-1.417,2.4732,.6586;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00752514</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211199</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">0.00060620</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">0.00211199</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00060620</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03646976</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">0.00843370</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="Mo"
                                 id="a1"
                                 x3="-0.306743"
                                 y3="-2.447293"
                                 z3="2.739393"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.535108"
                                 y3="-2.031555"
                                 z3="2.792901"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.112394"
                                 y3="2.306776"
                                 z3="-2.662374"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.57855"
                                 y3="0.913556"
                                 z3="-3.576242"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.234699"
                                 y3="0.498857"
                                 z3="-3.59271"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.633597"
                                 y3="2.251528"
                                 z3="-0.310778"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.843323"
                                 y3="1.313313"
                                 z3="-1.110328"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.542973"
                                 y3="-2.573805"
                                 z3="-0.786553"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.814895"
                                 y3="0.418505"
                                 z3="-1.912248"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.803848"
                                 y3="-1.532539"
                                 z3="-1.796941"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.372644"
                                 y3="-0.251409"
                                 z3="2.406267"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.000369"
                                 y3="-2.493577"
                                 z3="-1.558841"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.345856"
                                 y3="-0.253252"
                                 z3="1.559121"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.440311"
                                 y3="-0.187755"
                                 z3="-0.231959"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.704596"
                                 y3="1.141893"
                                 z3="-0.585158"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.964869"
                                 y3="1.859264"
                                 z3="1.26676"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.315782"
                                 y3="0.623949"
                                 z3="0.46867"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.143262"
                                 y3="-4.164077"
                                 z3="-1.119092"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211725"
                                 y3="0.942271"
                                 z3="-1.043931"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.435756"
                                 y3="1.408266"
                                 z3="1.415262"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.635975"
                                 y3="3.082498"
                                 z3="-1.8091"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.27915"
                                 y3="3.524646"
                                 z3="-3.831743"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.604595"
                                 y3="1.954535"
                                 z3="-1.855778"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.200533"
                                 y3="-1.440644"
                                 z3="3.829743"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.542398"
                                 y3="0.340139"
                                 z3="4.021583"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.285897"
                                 y3="-2.635197"
                                 z3="1.107017"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.399574"
                                 y3="3.714108"
                                 z3="0.216905"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.358676"
                                 y3="-4.036054"
                                 z3="3.429095"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.89845"
                                 y3="-0.914247"
                                 z3="1.930128"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.421739"
                                 y3="2.479666"
                                 z3="0.65677"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3067,-2.4473,2.7394;1.5351,-2.0316,2.7929;.1124,2.3068,-2.6624;.5786,.9136,-3.5762;-3.2347,.4989,-3.5927;2.6336,2.2515,-.3108;3.8433,1.3133,-1.1103;-1.543,-2.5738,-.7866;-2.8149,.4185,-1.9122;-2.8038,-1.5325,-1.7969;2.3726,-.2514,2.4063;.0004,-2.4936,-1.5588;.3459,-.2533,1.5591;-1.4403,-.1878,-.232;.7046,1.1419,-.5852;-.9649,1.8593,1.2668;-.3158,.6239,.4687;-2.1433,-4.1641,-1.1191;-4.2117,.9423,-1.0439;2.4358,1.4083,1.4153;1.636,3.0825,-1.8091;-.2792,3.5246,-3.8317;-1.6046,1.9545,-1.8558;-1.2005,-1.4406,3.8297;2.5424,.3401,4.0216;-1.2859,-2.6352,1.107;3.3996,3.7141,.2169;-.3587,-4.0361,3.4291;3.8984,-.9142,1.9301;-1.4217,2.4797,.6568;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00735919</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00191797</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">0.00052754</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">0.00191797</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052754</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03684043</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">0.00825906</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="Mo"
                                 id="a1"
                                 x3="-0.312586"
                                 y3="-2.451389"
                                 z3="2.74526"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.528398"
                                 y3="-2.036973"
                                 z3="2.78228"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.112551"
                                 y3="2.30805"
                                 z3="-2.662482"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.580726"
                                 y3="0.910525"
                                 z3="-3.569113"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.214746"
                                 y3="0.491726"
                                 z3="-3.598717"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.628212"
                                 y3="2.257922"
                                 z3="-0.307805"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.845531"
                                 y3="1.325999"
                                 z3="-1.1030"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.54132"
                                 y3="-2.5764"
                                 z3="-0.7805"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.807969"
                                 y3="0.417697"
                                 z3="-1.914609"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.796199"
                                 y3="-1.533433"
                                 z3="-1.793815"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.371877"
                                 y3="-0.256655"
                                 z3="2.392534"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.007442"
                                 y3="-2.499963"
                                 z3="-1.54274"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.343604"
                                 y3="-0.246338"
                                 z3="1.561347"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.44039"
                                 y3="-0.183708"
                                 z3="-0.230368"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.704529"
                                 y3="1.145398"
                                 z3="-0.58406"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.965702"
                                 y3="1.866284"
                                 z3="1.266978"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.317415"
                                 y3="0.630152"
                                 z3="0.470577"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.139527"
                                 y3="-4.167451"
                                 z3="-1.112613"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.212028"
                                 y3="0.940712"
                                 z3="-1.057603"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.433091"
                                 y3="1.411737"
                                 z3="1.417679"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.633416"
                                 y3="3.087882"
                                 z3="-1.809479"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.278534"
                                 y3="3.520022"
                                 z3="-3.838313"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.603697"
                                 y3="1.959435"
                                 z3="-1.853257"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.195157"
                                 y3="-1.44041"
                                 z3="3.840835"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.564515"
                                 y3="0.320405"
                                 z3="4.010535"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.300408"
                                 y3="-2.633978"
                                 z3="1.116122"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.38536"
                                 y3="3.7238"
                                 z3="0.223473"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.369043"
                                 y3="-4.040236"
                                 z3="3.434339"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.886809"
                                 y3="-0.927066"
                                 z3="1.893288"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.422445"
                                 y3="2.488619"
                                 z3="0.659068"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3126,-2.4514,2.7453;1.5284,-2.037,2.7823;.1126,2.3081,-2.6625;.5807,.9105,-3.5691;-3.2147,.4917,-3.5987;2.6282,2.2579,-.3078;3.8455,1.326,-1.103;-1.5413,-2.5764,-.7805;-2.808,.4177,-1.9146;-2.7962,-1.5334,-1.7938;2.3719,-.2567,2.3925;.0074,-2.5,-1.5427;.3436,-.2463,1.5613;-1.4404,-.1837,-.2304;.7045,1.1454,-.5841;-.9657,1.8663,1.267;-.3174,.6302,.4706;-2.1395,-4.1675,-1.1126;-4.212,.9407,-1.0576;2.4331,1.4117,1.4177;1.6334,3.0879,-1.8095;-.2785,3.52,-3.8383;-1.6037,1.9594,-1.8533;-1.1952,-1.4404,3.8408;2.5645,.3204,4.0105;-1.3004,-2.634,1.1161;3.3854,3.7238,.2235;-.369,-4.0402,3.4343;3.8868,-.9271,1.8933;-1.4224,2.4886,.6591;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00732754</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164914</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">0.00050393</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">0.00164914</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050393</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03896796</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">0.00857384</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="Mo"
                                 id="a1"
                                 x3="-0.318627"
                                 y3="-2.456058"
                                 z3="2.751387"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.521168"
                                 y3="-2.042607"
                                 z3="2.772349"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.113262"
                                 y3="2.311159"
                                 z3="-2.661716"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.58551"
                                 y3="0.911458"
                                 z3="-3.563201"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.192158"
                                 y3="0.482058"
                                 z3="-3.603623"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.62327"
                                 y3="2.266333"
                                 z3="-0.304467"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.84761"
                                 y3="1.340521"
                                 z3="-1.095786"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.542368"
                                 y3="-2.581042"
                                 z3="-0.773008"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.80056"
                                 y3="0.415748"
                                 z3="-1.915612"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.791482"
                                 y3="-1.536228"
                                 z3="-1.788699"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370922"
                                 y3="-0.262111"
                                 z3="2.378053"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.011051"
                                 y3="-2.507119"
                                 z3="-1.526234"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.341444"
                                 y3="-0.238331"
                                 z3="1.564304"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.438848"
                                 y3="-0.181154"
                                 z3="-0.228717"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.706138"
                                 y3="1.149368"
                                 z3="-0.583017"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.96707"
                                 y3="1.873893"
                                 z3="1.263934"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.317742"
                                 y3="0.636294"
                                 z3="0.471487"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.139655"
                                 y3="-4.172476"
                                 z3="-1.104415"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.211842"
                                 y3="0.940206"
                                 z3="-1.071877"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.432086"
                                 y3="1.414997"
                                 z3="1.419285"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.630656"
                                 y3="3.095631"
                                 z3="-1.808445"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.278398"
                                 y3="3.518585"
                                 z3="-3.841968"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.602137"
                                 y3="1.96291"
                                 z3="-1.850301"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.192026"
                                 y3="-1.439159"
                                 z3="3.848985"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.587519"
                                 y3="0.30013"
                                 z3="3.998271"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.312471"
                                 y3="-2.635024"
                                 z3="1.125096"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.372323"
                                 y3="3.734443"
                                 z3="0.232186"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.378391"
                                 y3="-4.043968"
                                 z3="3.442383"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.873687"
                                 y3="-0.940889"
                                 z3="1.85432"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.423977"
                                 y3="2.494798"
                                 z3="0.654886"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3186,-2.4561,2.7514;1.5212,-2.0426,2.7723;.1133,2.3112,-2.6617;.5855,.9115,-3.5632;-3.1922,.4821,-3.6036;2.6233,2.2663,-.3045;3.8476,1.3405,-1.0958;-1.5424,-2.581,-.773;-2.8006,.4157,-1.9156;-2.7915,-1.5362,-1.7887;2.3709,-.2621,2.3781;.0111,-2.5071,-1.5262;.3414,-.2383,1.5643;-1.4388,-.1812,-.2287;.7061,1.1494,-.583;-.9671,1.8739,1.2639;-.3177,.6363,.4715;-2.1397,-4.1725,-1.1044;-4.2118,.9402,-1.0719;2.4321,1.415,1.4193;1.6307,3.0956,-1.8084;-.2784,3.5186,-3.842;-1.6021,1.9629,-1.8503;-1.192,-1.4392,3.849;2.5875,.3001,3.9983;-1.3125,-2.635,1.1251;3.3723,3.7344,.2322;-.3784,-4.044,3.4424;3.8737,-.9409,1.8543;-1.424,2.4948,.6549;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00726802</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154099</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">0.00051673</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">0.00154099</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051673</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03912771</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">0.00896199</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="Mo"
                                 id="a1"
                                 x3="-0.323073"
                                 y3="-2.460757"
                                 z3="2.755136"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.515802"
                                 y3="-2.047558"
                                 z3="2.763594"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.11682"
                                 y3="2.313871"
                                 z3="-2.660316"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.596573"
                                 y3="0.914931"
                                 z3="-3.559295"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.17013"
                                 y3="0.469979"
                                 z3="-3.608744"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.618039"
                                 y3="2.278126"
                                 z3="-0.299077"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.849855"
                                 y3="1.358797"
                                 z3="-1.086336"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.551559"
                                 y3="-2.587955"
                                 z3="-0.763003"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.793621"
                                 y3="0.412539"
                                 z3="-1.917137"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.793698"
                                 y3="-1.541387"
                                 z3="-1.782596"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.37021"
                                 y3="-0.266407"
                                 z3="2.363722"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.005493"
                                 y3="-2.515792"
                                 z3="-1.509265"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.340549"
                                 y3="-0.231815"
                                 z3="1.566148"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.436103"
                                 y3="-0.181083"
                                 z3="-0.227249"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.709698"
                                 y3="1.153198"
                                 z3="-0.582475"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.9674"
                                 y3="1.880819"
                                 z3="1.258726"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.316794"
                                 y3="0.641099"
                                 z3="0.470906"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.148899"
                                 y3="-4.179811"
                                 z3="-1.092785"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.210487"
                                 y3="0.942472"
                                 z3="-1.086846"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.431788"
                                 y3="1.419963"
                                 z3="1.421313"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.628449"
                                 y3="3.105477"
                                 z3="-1.80574"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.276222"
                                 y3="3.5185"
                                 z3="-3.842839"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.59864"
                                 y3="1.962244"
                                 z3="-1.849158"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.190167"
                                 y3="-1.440231"
                                 z3="3.854683"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.60946"
                                 y3="0.281754"
                                 z3="3.985707"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.325768"
                                 y3="-2.636919"
                                 z3="1.134799"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.358914"
                                 y3="3.747924"
                                 z3="0.245023"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.379547"
                                 y3="-4.048313"
                                 z3="3.447582"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.86133"
                                 y3="-0.951353"
                                 z3="1.815192"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.421978"
                                 y3="2.500057"
                                 z3="0.646169"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3231,-2.4608,2.7551;1.5158,-2.0476,2.7636;.1168,2.3139,-2.6603;.5966,.9149,-3.5593;-3.1701,.47,-3.6087;2.618,2.2781,-.2991;3.8499,1.3588,-1.0863;-1.5516,-2.588,-.763;-2.7936,.4125,-1.9171;-2.7937,-1.5414,-1.7826;2.3702,-.2664,2.3637;.0055,-2.5158,-1.5093;.3405,-.2318,1.5661;-1.4361,-.1811,-.2272;.7097,1.1532,-.5825;-.9674,1.8808,1.2587;-.3168,.6411,.4709;-2.1489,-4.1798,-1.0928;-4.2105,.9425,-1.0868;2.4318,1.42,1.4213;1.6284,3.1055,-1.8057;-.2762,3.5185,-3.8428;-1.5986,1.9622,-1.8492;-1.1902,-1.4402,3.8547;2.6095,.2818,3.9857;-1.3258,-2.6369,1.1348;3.3589,3.7479,.245;-.3795,-4.0483,3.4476;3.8613,-.9514,1.8152;-1.422,2.5001,.6462;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00719316</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160479</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">0.00053648</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">0.00160479</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053648</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03807387</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">0.00860686</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="Mo"
                                 id="a1"
                                 x3="-0.328591"
                                 y3="-2.463586"
                                 z3="2.76249"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.509491"
                                 y3="-2.053226"
                                 z3="2.754983"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.11828"
                                 y3="2.319469"
                                 z3="-2.659659"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.604535"
                                 y3="0.922068"
                                 z3="-3.557473"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.149971"
                                 y3="0.457597"
                                 z3="-3.613121"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.614823"
                                 y3="2.287362"
                                 z3="-0.294905"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.851657"
                                 y3="1.375825"
                                 z3="-1.08355"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.554566"
                                 y3="-2.593709"
                                 z3="-0.753743"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.787316"
                                 y3="0.408323"
                                 z3="-1.918327"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.792318"
                                 y3="-1.546842"
                                 z3="-1.777105"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.369706"
                                 y3="-0.272964"
                                 z3="2.351094"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.005026"
                                 y3="-2.521515"
                                 z3="-1.494684"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.337872"
                                 y3="-0.224353"
                                 z3="1.569726"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.433317"
                                 y3="-0.179583"
                                 z3="-0.227527"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.711531"
                                 y3="1.15817"
                                 z3="-0.580414"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.970836"
                                 y3="1.887126"
                                 z3="1.254143"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.316934"
                                 y3="0.645989"
                                 z3="0.470983"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.150869"
                                 y3="-4.185851"
                                 z3="-1.08355"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.210616"
                                 y3="0.941202"
                                 z3="-1.101266"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.433645"
                                 y3="1.420274"
                                 z3="1.42205"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.625956"
                                 y3="3.114301"
                                 z3="-1.801785"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.275191"
                                 y3="3.523015"
                                 z3="-3.843007"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.596867"
                                 y3="1.961736"
                                 z3="-1.850429"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.188934"
                                 y3="-1.436668"
                                 z3="3.861495"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.632925"
                                 y3="0.260135"
                                 z3="3.974389"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.335704"
                                 y3="-2.636506"
                                 z3="1.144778"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.348704"
                                 y3="3.757553"
                                 z3="0.257077"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.386122"
                                 y3="-4.049221"
                                 z3="3.459103"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.847026"
                                 y3="-0.966562"
                                 z3="1.777118"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.424134"
                                 y3="2.502809"
                                 z3="0.636955"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3286,-2.4636,2.7625;1.5095,-2.0532,2.755;.1183,2.3195,-2.6597;.6045,.9221,-3.5575;-3.15,.4576,-3.6131;2.6148,2.2874,-.2949;3.8517,1.3758,-1.0836;-1.5546,-2.5937,-.7537;-2.7873,.4083,-1.9183;-2.7923,-1.5468,-1.7771;2.3697,-.273,2.3511;.005,-2.5215,-1.4947;.3379,-.2244,1.5697;-1.4333,-.1796,-.2275;.7115,1.1582,-.5804;-.9708,1.8871,1.2541;-.3169,.646,.471;-2.1509,-4.1859,-1.0836;-4.2106,.9412,-1.1013;2.4336,1.4203,1.4221;1.626,3.1143,-1.8018;-.2752,3.523,-3.843;-1.5969,1.9617,-1.8504;-1.1889,-1.4367,3.8615;2.6329,.2601,3.9744;-1.3357,-2.6365,1.1448;3.3487,3.7576,.2571;-.3861,-4.0492,3.4591;3.847,-.9666,1.7771;-1.4241,2.5028,.637;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00713732</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135920</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">0.00052662</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">0.00135920</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052662</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03106357</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">0.00832047</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="Mo"
                                 id="a1"
                                 x3="-0.327801"
                                 y3="-2.464659"
                                 z3="2.766047"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.510078"
                                 y3="-2.055444"
                                 z3="2.751792"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.123884"
                                 y3="2.321961"
                                 z3="-2.658654"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.619894"
                                 y3="0.930399"
                                 z3="-3.559737"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.137508"
                                 y3="0.445189"
                                 z3="-3.617878"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.612829"
                                 y3="2.297385"
                                 z3="-0.28667"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.853869"
                                 y3="1.393833"
                                 z3="-1.078666"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.567949"
                                 y3="-2.599534"
                                 z3="-0.744262"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.78569"
                                 y3="0.403819"
                                 z3="-1.920854"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.804669"
                                 y3="-1.552827"
                                 z3="-1.769561"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370545"
                                 y3="-0.276403"
                                 z3="2.345484"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.010844"
                                 y3="-2.523847"
                                 z3="-1.489956"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.335619"
                                 y3="-0.219381"
                                 z3="1.574033"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.430876"
                                 y3="-0.180809"
                                 z3="-0.229348"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.714842"
                                 y3="1.159311"
                                 z3="-0.578651"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.974438"
                                 y3="1.892026"
                                 z3="1.24495"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.316733"
                                 y3="0.646885"
                                 z3="0.469623"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.163798"
                                 y3="-4.191969"
                                 z3="-1.073563"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.212008"
                                 y3="0.945972"
                                 z3="-1.115223"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.43498"
                                 y3="1.422684"
                                 z3="1.426546"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.625621"
                                 y3="3.120775"
                                 z3="-1.794431"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.26936"
                                 y3="3.528125"
                                 z3="-3.839315"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.592745"
                                 y3="1.953612"
                                 z3="-1.85683"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.187798"
                                 y3="-1.437753"
                                 z3="3.865427"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.655282"
                                 y3="0.243197"
                                 z3="3.969679"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.343281"
                                 y3="-2.635805"
                                 z3="1.153883"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.340365"
                                 y3="3.76769"
                                 z3="0.273165"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.375313"
                                 y3="-4.049514"
                                 z3="3.465312"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.836711"
                                 y3="-0.972336"
                                 z3="1.746054"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.424816"
                                 y3="2.499785"
                                 z3="0.617442"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3278,-2.4647,2.766;1.5101,-2.0554,2.7518;.1239,2.322,-2.6587;.6199,.9304,-3.5597;-3.1375,.4452,-3.6179;2.6128,2.2974,-.2867;3.8539,1.3938,-1.0787;-1.5679,-2.5995,-.7443;-2.7857,.4038,-1.9209;-2.8047,-1.5528,-1.7696;2.3705,-.2764,2.3455;-.0108,-2.5238,-1.49;.3356,-.2194,1.574;-1.4309,-.1808,-.2293;.7148,1.1593,-.5787;-.9744,1.892,1.245;-.3167,.6469,.4696;-2.1638,-4.192,-1.0736;-4.212,.946,-1.1152;2.435,1.4227,1.4265;1.6256,3.1208,-1.7944;-.2694,3.5281,-3.8393;-1.5927,1.9536,-1.8568;-1.1878,-1.4378,3.8654;2.6553,.2432,3.9697;-1.3433,-2.6358,1.1539;3.3404,3.7677,.2732;-.3753,-4.0495,3.4653;3.8367,-.9723,1.7461;-1.4248,2.4998,.6174;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00711294</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00181559</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">0.00062812</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">0.00181559</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062812</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03346837</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">0.00763234</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="Mo"
                                 id="a1"
                                 x3="-0.332885"
                                 y3="-2.465581"
                                 z3="2.77351"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.50445"
                                 y3="-2.061075"
                                 z3="2.742748"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.124139"
                                 y3="2.324193"
                                 z3="-2.65951"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.624203"
                                 y3="0.931236"
                                 z3="-3.556236"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.124038"
                                 y3="0.436463"
                                 z3="-3.621884"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.610069"
                                 y3="2.302517"
                                 z3="-0.282675"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.857714"
                                 y3="1.408707"
                                 z3="-1.075194"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.564344"
                                 y3="-2.601039"
                                 z3="-0.739127"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.781948"
                                 y3="0.401468"
                                 z3="-1.922574"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.800664"
                                 y3="-1.554342"
                                 z3="-1.764061"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370587"
                                 y3="-0.284065"
                                 z3="2.335483"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.005286"
                                 y3="-2.52648"
                                 z3="-1.480865"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.331643"
                                 y3="-0.212055"
                                 z3="1.578648"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.429892"
                                 y3="-0.176761"
                                 z3="-0.230771"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.715061"
                                 y3="1.161326"
                                 z3="-0.576764"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.977649"
                                 y3="1.897259"
                                 z3="1.242902"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.318008"
                                 y3="0.651132"
                                 z3="0.470845"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.157866"
                                 y3="-4.194041"
                                 z3="-1.068617"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.213515"
                                 y3="0.944084"
                                 z3="-1.126602"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.434576"
                                 y3="1.421271"
                                 z3="1.428979"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.62291"
                                 y3="3.125046"
                                 z3="-1.791511"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.268107"
                                 y3="3.526888"
                                 z3="-3.844075"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.592246"
                                 y3="1.954893"
                                 z3="-1.85894"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.182807"
                                 y3="-1.432776"
                                 z3="3.875191"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.679049"
                                 y3="0.220455"
                                 z3="3.960167"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.351143"
                                 y3="-2.630982"
                                 z3="1.16129"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.326793"
                                 y3="3.775952"
                                 z3="0.28269"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.386841"
                                 y3="-4.048876"
                                 z3="3.47556"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.823764"
                                 y3="-0.986236"
                                 z3="1.712586"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.428823"
                                 y3="2.503788"
                                 z3="0.614647"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3329,-2.4656,2.7735;1.5045,-2.0611,2.7427;.1241,2.3242,-2.6595;.6242,.9312,-3.5562;-3.124,.4365,-3.6219;2.6101,2.3025,-.2827;3.8577,1.4087,-1.0752;-1.5643,-2.601,-.7391;-2.7819,.4015,-1.9226;-2.8007,-1.5543,-1.7641;2.3706,-.2841,2.3355;-.0053,-2.5265,-1.4809;.3316,-.2121,1.5786;-1.4299,-.1768,-.2308;.7151,1.1613,-.5768;-.9776,1.8973,1.2429;-.318,.6511,.4708;-2.1579,-4.194,-1.0686;-4.2135,.9441,-1.1266;2.4346,1.4213,1.429;1.6229,3.125,-1.7915;-.2681,3.5269,-3.8441;-1.5922,1.9549,-1.8589;-1.1828,-1.4328,3.8752;2.679,.2205,3.9602;-1.3511,-2.631,1.1613;3.3268,3.776,.2827;-.3868,-4.0489,3.4756;3.8238,-.9862,1.7126;-1.4288,2.5038,.6146;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00709646</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158861</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">0.00048642</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">0.00158861</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048642</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02488063</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">0.00599445</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="Mo"
                                 id="a1"
                                 x3="-0.331796"
                                 y3="-2.466711"
                                 z3="2.777273"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.504328"
                                 y3="-2.06189"
                                 z3="2.740503"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.126537"
                                 y3="2.32236"
                                 z3="-2.660668"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.631641"
                                 y3="0.930526"
                                 z3="-3.556241"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.116097"
                                 y3="0.42868"
                                 z3="-3.62578"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.60765"
                                 y3="2.305972"
                                 z3="-0.275832"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.86189"
                                 y3="1.419555"
                                 z3="-1.066006"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.567361"
                                 y3="-2.601645"
                                 z3="-0.736704"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.782573"
                                 y3="0.400507"
                                 z3="-1.924579"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.808075"
                                 y3="-1.553541"
                                 z3="-1.754343"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.371074"
                                 y3="-0.287516"
                                 z3="2.33334"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.010911"
                                 y3="-2.526652"
                                 z3="-1.483893"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.327021"
                                 y3="-0.205299"
                                 z3="1.585363"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.429627"
                                 y3="-0.174713"
                                 z3="-0.233361"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.71659"
                                 y3="1.157235"
                                 z3="-0.576268"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.980094"
                                 y3="1.901744"
                                 z3="1.237251"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.319001"
                                 y3="0.652179"
                                 z3="0.471217"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.159716"
                                 y3="-4.194912"
                                 z3="-1.06561"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.21598"
                                 y3="0.950172"
                                 z3="-1.136919"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.43125"
                                 y3="1.423277"
                                 z3="1.436122"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.621954"
                                 y3="3.124711"
                                 z3="-1.787698"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.264479"
                                 y3="3.524264"
                                 z3="-3.846544"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.59028"
                                 y3="1.95227"
                                 z3="-1.863277"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.177258"
                                 y3="-1.433807"
                                 z3="3.882046"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.702478"
                                 y3="0.205129"
                                 z3="3.957292"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.352265"
                                 y3="-2.628999"
                                 z3="1.164827"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.314633"
                                 y3="3.783652"
                                 z3="0.29077"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.38546"
                                 y3="-4.049578"
                                 z3="3.479828"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.814033"
                                 y3="-0.989918"
                                 z3="1.687705"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.431212"
                                 y3="2.505314"
                                 z3="0.606024"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3318,-2.4667,2.7773;1.5043,-2.0619,2.7405;.1265,2.3224,-2.6607;.6316,.9305,-3.5562;-3.1161,.4287,-3.6258;2.6077,2.306,-.2758;3.8619,1.4196,-1.066;-1.5674,-2.6016,-.7367;-2.7826,.4005,-1.9246;-2.8081,-1.5535,-1.7543;2.3711,-.2875,2.3333;-.0109,-2.5267,-1.4839;.327,-.2053,1.5854;-1.4296,-.1747,-.2334;.7166,1.1572,-.5763;-.9801,1.9017,1.2373;-.319,.6522,.4712;-2.1597,-4.1949,-1.0656;-4.216,.9502,-1.1369;2.4312,1.4233,1.4361;1.622,3.1247,-1.7877;-.2645,3.5243,-3.8465;-1.5903,1.9523,-1.8633;-1.1773,-1.4338,3.882;2.7025,.2051,3.9573;-1.3523,-2.629,1.1648;3.3146,3.7837,.2908;-.3855,-4.0496,3.4798;3.814,-.9899,1.6877;-1.4312,2.5053,.606;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00708694</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131600</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">0.00041031</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">0.00131600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041031</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03024138</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">0.00660248</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="Mo"
                                 id="a1"
                                 x3="-0.332199"
                                 y3="-2.469205"
                                 z3="2.780078"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.502878"
                                 y3="-2.06444"
                                 z3="2.73422"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.130011"
                                 y3="2.320121"
                                 z3="-2.662363"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.639262"
                                 y3="0.92766"
                                 z3="-3.554574"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.107665"
                                 y3="0.420685"
                                 z3="-3.628833"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.604032"
                                 y3="2.311022"
                                 z3="-0.269073"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.865972"
                                 y3="1.430941"
                                 z3="-1.054054"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.570881"
                                 y3="-2.602804"
                                 z3="-0.732015"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.781506"
                                 y3="0.399367"
                                 z3="-1.926132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.813021"
                                 y3="-1.554114"
                                 z3="-1.746425"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370513"
                                 y3="-0.290604"
                                 z3="2.327745"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01469"
                                 y3="-2.526422"
                                 z3="-1.479634"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.322949"
                                 y3="-0.198415"
                                 z3="1.591363"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.429345"
                                 y3="-0.172103"
                                 z3="-0.233852"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.71811"
                                 y3="1.156221"
                                 z3="-0.574835"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.981858"
                                 y3="1.907652"
                                 z3="1.232655"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.319999"
                                 y3="0.655022"
                                 z3="0.472108"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.160888"
                                 y3="-4.196892"
                                 z3="-1.060454"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.216687"
                                 y3="0.955027"
                                 z3="-1.146142"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.426619"
                                 y3="1.427457"
                                 z3="1.443215"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.622197"
                                 y3="3.124844"
                                 z3="-1.786279"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.259159"
                                 y3="3.519652"
                                 z3="-3.851268"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587683"
                                 y3="1.950245"
                                 z3="-1.867447"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.171826"
                                 y3="-1.437082"
                                 z3="3.889911"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.724881"
                                 y3="0.187469"
                                 z3="3.951248"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.358026"
                                 y3="-2.624291"
                                 z3="1.169954"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.300853"
                                 y3="3.792509"
                                 z3="0.300073"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.383819"
                                 y3="-4.052874"
                                 z3="3.480771"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.802115"
                                 y3="-0.992881"
                                 z3="1.657464"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.432244"
                                 y3="2.508601"
                                 z3="0.598413"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3322,-2.4692,2.7801;1.5029,-2.0644,2.7342;.13,2.3201,-2.6624;.6393,.9277,-3.5546;-3.1077,.4207,-3.6288;2.604,2.311,-.2691;3.866,1.4309,-1.0541;-1.5709,-2.6028,-.732;-2.7815,.3994,-1.9261;-2.813,-1.5541,-1.7464;2.3705,-.2906,2.3277;-.0147,-2.5264,-1.4796;.3229,-.1984,1.5914;-1.4293,-.1721,-.2339;.7181,1.1562,-.5748;-.9819,1.9077,1.2327;-.32,.655,.4721;-2.1609,-4.1969,-1.0605;-4.2167,.955,-1.1461;2.4266,1.4275,1.4432;1.6222,3.1248,-1.7863;-.2592,3.5197,-3.8513;-1.5877,1.9502,-1.8674;-1.1718,-1.4371,3.8899;2.7249,.1875,3.9512;-1.358,-2.6243,1.17;3.3009,3.7925,.3001;-.3838,-4.0529,3.4808;3.8021,-.9929,1.6575;-1.4322,2.5086,.5984;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00705385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150337</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">0.00046849</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">0.00150337</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046849</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02810145</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">0.00644759</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="Mo"
                                 id="a1"
                                 x3="-0.332921"
                                 y3="-2.47084"
                                 z3="2.782823"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.501441"
                                 y3="-2.066747"
                                 z3="2.731392"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.13221"
                                 y3="2.318647"
                                 z3="-2.663198"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.646108"
                                 y3="0.926487"
                                 z3="-3.553243"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.096508"
                                 y3="0.411582"
                                 z3="-3.633206"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.600167"
                                 y3="2.315689"
                                 z3="-0.262578"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.868625"
                                 y3="1.443426"
                                 z3="-1.045691"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.574048"
                                 y3="-2.603678"
                                 z3="-0.72711"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.780635"
                                 y3="0.398038"
                                 z3="-1.928586"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.818356"
                                 y3="-1.554907"
                                 z3="-1.738276"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370627"
                                 y3="-0.29523"
                                 z3="2.32343"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.017837"
                                 y3="-2.525076"
                                 z3="-1.474586"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.319192"
                                 y3="-0.193083"
                                 z3="1.596524"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.429393"
                                 y3="-0.169892"
                                 z3="-0.234489"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.719736"
                                 y3="1.153585"
                                 z3="-0.574314"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.982249"
                                 y3="1.913537"
                                 z3="1.227881"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.320688"
                                 y3="0.656967"
                                 z3="0.472929"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.161329"
                                 y3="-4.198817"
                                 z3="-1.055035"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.219012"
                                 y3="0.959536"
                                 z3="-1.158888"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.424131"
                                 y3="1.428507"
                                 z3="1.448456"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.619962"
                                 y3="3.126476"
                                 z3="-1.782631"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.255257"
                                 y3="3.516713"
                                 z3="-3.854193"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586255"
                                 y3="1.948904"
                                 z3="-1.870759"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.166808"
                                 y3="-1.438698"
                                 z3="3.896852"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.749142"
                                 y3="0.171551"
                                 z3="3.944838"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.364034"
                                 y3="-2.618724"
                                 z3="1.175232"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.287469"
                                 y3="3.800267"
                                 z3="0.310232"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.382794"
                                 y3="-4.055085"
                                 z3="3.482225"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.790396"
                                 y3="-0.99824"
                                 z3="1.629363"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.432187"
                                 y3="2.511472"
                                 z3="0.590445"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3329,-2.4708,2.7828;1.5014,-2.0667,2.7314;.1322,2.3186,-2.6632;.6461,.9265,-3.5532;-3.0965,.4116,-3.6332;2.6002,2.3157,-.2626;3.8686,1.4434,-1.0457;-1.574,-2.6037,-.7271;-2.7806,.398,-1.9286;-2.8184,-1.5549,-1.7383;2.3706,-.2952,2.3234;-.0178,-2.5251,-1.4746;.3192,-.1931,1.5965;-1.4294,-.1699,-.2345;.7197,1.1536,-.5743;-.9822,1.9135,1.2279;-.3207,.657,.4729;-2.1613,-4.1988,-1.055;-4.219,.9595,-1.1589;2.4241,1.4285,1.4485;1.62,3.1265,-1.7826;-.2553,3.5167,-3.8542;-1.5863,1.9489,-1.8708;-1.1668,-1.4387,3.8969;2.7491,.1716,3.9448;-1.364,-2.6187,1.1752;3.2875,3.8003,.3102;-.3828,-4.0551,3.4822;3.7904,-.9982,1.6294;-1.4322,2.5115,.5904;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00701147</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153203</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">0.00047670</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">0.00153203</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047670</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00789531</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">0.00258708</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="Mo"
                                 id="a1"
                                 x3="-0.331301"
                                 y3="-2.47226"
                                 z3="2.781327"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.502888"
                                 y3="-2.065197"
                                 z3="2.735327"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.132077"
                                 y3="2.316636"
                                 z3="-2.662684"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.646368"
                                 y3="0.924109"
                                 z3="-3.552045"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.088746"
                                 y3="0.409337"
                                 z3="-3.635163"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.598046"
                                 y3="2.315699"
                                 z3="-0.260601"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.868165"
                                 y3="1.444814"
                                 z3="-1.042406"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.577294"
                                 y3="-2.602856"
                                 z3="-0.726077"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.781109"
                                 y3="0.399256"
                                 z3="-1.929231"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.823853"
                                 y3="-1.553557"
                                 z3="-1.733773"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.370934"
                                 y3="-0.295679"
                                 z3="2.324142"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.021186"
                                 y3="-2.521145"
                                 z3="-1.473498"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.317845"
                                 y3="-0.194111"
                                 z3="1.596739"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43145"
                                 y3="-0.170275"
                                 z3="-0.232575"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721222"
                                 y3="1.14807"
                                 z3="-0.576273"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.978334"
                                 y3="1.916006"
                                 z3="1.225267"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.320551"
                                 y3="0.655954"
                                 z3="0.472894"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.163052"
                                 y3="-4.198599"
                                 z3="-1.054341"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.221765"
                                 y3="0.964489"
                                 z3="-1.166783"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.422546"
                                 y3="1.428697"
                                 z3="1.4491"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.617181"
                                 y3="3.126721"
                                 z3="-1.780648"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.254677"
                                 y3="3.514453"
                                 z3="-3.854206"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.586349"
                                 y3="1.950341"
                                 z3="-1.868772"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.165933"
                                 y3="-1.442399"
                                 z3="3.896811"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.754657"
                                 y3="0.174723"
                                 z3="3.943232"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.364981"
                                 y3="-2.620309"
                                 z3="1.175894"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.283528"
                                 y3="3.801047"
                                 z3="0.312728"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.377447"
                                 y3="-4.05762"
                                 z3="3.478413"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.789585"
                                 y3="-0.996847"
                                 z3="1.626179"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.428119"
                                 y3="2.512872"
                                 z3="0.586862"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3313,-2.4723,2.7813;1.5029,-2.0652,2.7353;.1321,2.3166,-2.6627;.6464,.9241,-3.552;-3.0887,.4093,-3.6352;2.598,2.3157,-.2606;3.8682,1.4448,-1.0424;-1.5773,-2.6029,-.7261;-2.7811,.3993,-1.9292;-2.8239,-1.5536,-1.7338;2.3709,-.2957,2.3241;-.0212,-2.5211,-1.4735;.3178,-.1941,1.5967;-1.4314,-.1703,-.2326;.7212,1.1481,-.5763;-.9783,1.916,1.2253;-.3206,.656,.4729;-2.1631,-4.1986,-1.0543;-4.2218,.9645,-1.1668;2.4225,1.4287,1.4491;1.6172,3.1267,-1.7806;-.2547,3.5145,-3.8542;-1.5863,1.9503,-1.8688;-1.1659,-1.4424,3.8968;2.7547,.1747,3.9432;-1.365,-2.6203,1.1759;3.2835,3.801,.3127;-.3774,-4.0576,3.4784;3.7896,-.9968,1.6262;-1.4281,2.5129,.5869;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00700068</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114788</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">0.00036871</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">0.00114788</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036871</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02497064</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">0.00758149</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="Mo"
                                 id="a1"
                                 x3="-0.323798"
                                 y3="-2.474717"
                                 z3="2.77778"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.509217"
                                 y3="-2.055964"
                                 z3="2.752976"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.128177"
                                 y3="2.314878"
                                 z3="-2.661788"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.638844"
                                 y3="0.923747"
                                 z3="-3.555636"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.080446"
                                 y3="0.412019"
                                 z3="-3.635647"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.598194"
                                 y3="2.308548"
                                 z3="-0.2620"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.865215"
                                 y3="1.433386"
                                 z3="-1.044082"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.581977"
                                 y3="-2.599352"
                                 z3="-0.730052"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.785346"
                                 y3="0.403811"
                                 z3="-1.927792"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.83646"
                                 y3="-1.547705"
                                 z3="-1.726353"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.372036"
                                 y3="-0.290827"
                                 z3="2.336353"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.030278"
                                 y3="-2.512335"
                                 z3="-1.485849"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.316668"
                                 y3="-0.20007"
                                 z3="1.595671"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.436615"
                                 y3="-0.172826"
                                 z3="-0.229627"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.723784"
                                 y3="1.13338"
                                 z3="-0.582267"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.968637"
                                 y3="1.915976"
                                 z3="1.21949"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.318735"
                                 y3="0.649754"
                                 z3="0.470873"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.168029"
                                 y3="-4.194693"
                                 z3="-1.06043"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.228755"
                                 y3="0.975201"
                                 z3="-1.175377"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.420449"
                                 y3="1.42802"
                                 z3="1.447939"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.612779"
                                 y3="3.122915"
                                 z3="-1.778381"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.25869"
                                 y3="3.516683"
                                 z3="-3.849428"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588314"
                                 y3="1.954215"
                                 z3="-1.862279"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.170093"
                                 y3="-1.452348"
                                 z3="3.891032"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.747848"
                                 y3="0.198243"
                                 z3="3.951679"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.353317"
                                 y3="-2.633771"
                                 z3="1.170816"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.288553"
                                 y3="3.793902"
                                 z3="0.306306"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.363607"
                                 y3="-4.06189"
                                 z3="3.470907"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.799271"
                                 y3="-0.986853"
                                 z3="1.65115"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.419045"
                                 y3="2.511041"
                                 z3="0.579856"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3238,-2.4747,2.7778;1.5092,-2.056,2.753;.1282,2.3149,-2.6618;.6388,.9237,-3.5556;-3.0804,.412,-3.6356;2.5982,2.3085,-.262;3.8652,1.4334,-1.0441;-1.582,-2.5994,-.7301;-2.7853,.4038,-1.9278;-2.8365,-1.5477,-1.7264;2.372,-.2908,2.3364;-.0303,-2.5123,-1.4858;.3167,-.2001,1.5957;-1.4366,-.1728,-.2296;.7238,1.1334,-.5823;-.9686,1.916,1.2195;-.3187,.6498,.4709;-2.168,-4.1947,-1.0604;-4.2288,.9752,-1.1754;2.4204,1.428,1.4479;1.6128,3.1229,-1.7784;-.2587,3.5167,-3.8494;-1.5883,1.9542,-1.8623;-1.1701,-1.4523,3.891;2.7478,.1982,3.9517;-1.3533,-2.6338,1.1708;3.2886,3.7939,.3063;-.3636,-4.0619,3.4709;3.7993,-.9869,1.6511;-1.419,2.511,.5799;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00698985</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204910</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">0.00055033</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">0.00204910</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055033</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00996922</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">0.00360603</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="Mo"
                                 id="a1"
                                 x3="-0.32426"
                                 y3="-2.473178"
                                 z3="2.774323"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.510388"
                                 y3="-2.055981"
                                 z3="2.753208"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.127215"
                                 y3="2.313638"
                                 z3="-2.66395"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.634805"
                                 y3="0.920448"
                                 z3="-3.556484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.086928"
                                 y3="0.415527"
                                 z3="-3.637067"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.597739"
                                 y3="2.306454"
                                 z3="-0.263696"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.864182"
                                 y3="1.430097"
                                 z3="-1.045707"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.580407"
                                 y3="-2.596087"
                                 z3="-0.728668"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.786822"
                                 y3="0.404852"
                                 z3="-1.930148"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.832493"
                                 y3="-1.547645"
                                 z3="-1.732643"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.373019"
                                 y3="-0.29081"
                                 z3="2.338553"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.025372"
                                 y3="-2.507428"
                                 z3="-1.477302"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.318611"
                                 y3="-0.207171"
                                 z3="1.590575"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43957"
                                 y3="-0.170927"
                                 z3="-0.228688"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.721912"
                                 y3="1.134495"
                                 z3="-0.582502"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.964832"
                                 y3="1.913122"
                                 z3="1.225166"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.31887"
                                 y3="0.648545"
                                 z3="0.470911"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.162321"
                                 y3="-4.192892"
                                 z3="-1.060107"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.229558"
                                 y3="0.972637"
                                 z3="-1.173626"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.420382"
                                 y3="1.426711"
                                 z3="1.446316"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.612932"
                                 y3="3.120574"
                                 z3="-1.781378"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.257931"
                                 y3="3.515116"
                                 z3="-3.852523"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58979"
                                 y3="1.955385"
                                 z3="-1.864017"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.169084"
                                 y3="-1.456186"
                                 z3="3.89352"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.741332"
                                 y3="0.202909"
                                 z3="3.954199"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.361574"
                                 y3="-2.623861"
                                 z3="1.172357"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.2891"
                                 y3="3.791469"
                                 z3="0.304233"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.361731"
                                 y3="-4.063236"
                                 z3="3.461075"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.804871"
                                 y3="-0.985188"
                                 z3="1.661119"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.416049"
                                 y3="2.510977"
                                 z3="0.588787"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3243,-2.4732,2.7743;1.5104,-2.056,2.7532;.1272,2.3136,-2.6639;.6348,.9204,-3.5565;-3.0869,.4155,-3.6371;2.5977,2.3065,-.2637;3.8642,1.4301,-1.0457;-1.5804,-2.5961,-.7287;-2.7868,.4049,-1.9301;-2.8325,-1.5476,-1.7326;2.373,-.2908,2.3386;-.0254,-2.5074,-1.4773;.3186,-.2072,1.5906;-1.4396,-.1709,-.2287;.7219,1.1345,-.5825;-.9648,1.9131,1.2252;-.3189,.6485,.4709;-2.1623,-4.1929,-1.0601;-4.2296,.9726,-1.1736;2.4204,1.4267,1.4463;1.6129,3.1206,-1.7814;-.2579,3.5151,-3.8525;-1.5898,1.9554,-1.864;-1.1691,-1.4562,3.8935;2.7413,.2029,3.9542;-1.3616,-2.6239,1.1724;3.2891,3.7915,.3042;-.3617,-4.0632,3.4611;3.8049,-.9852,1.6611;-1.416,2.511,.5888;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00700170</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200727</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">0.00047904</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">0.00200727</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047904</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01979336</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">0.00594937</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="Mo"
                                 id="a1"
                                 x3="-0.321248"
                                 y3="-2.477572"
                                 z3="2.775452"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.51155"
                                 y3="-2.05093"
                                 z3="2.759455"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.127262"
                                 y3="2.31486"
                                 z3="-2.664469"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.632985"
                                 y3="0.92282"
                                 z3="-3.559893"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.08811"
                                 y3="0.417729"
                                 z3="-3.630786"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.599823"
                                 y3="2.305051"
                                 z3="-0.266383"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.865161"
                                 y3="1.42334"
                                 z3="-1.044137"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.584764"
                                 y3="-2.597853"
                                 z3="-0.733007"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.787573"
                                 y3="0.406191"
                                 z3="-1.923845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.840502"
                                 y3="-1.545849"
                                 z3="-1.727279"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.37106"
                                 y3="-0.283014"
                                 z3="2.343776"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.035529"
                                 y3="-2.511455"
                                 z3="-1.493809"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.319799"
                                 y3="-0.205997"
                                 z3="1.591868"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43736"
                                 y3="-0.173572"
                                 z3="-0.227462"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726474"
                                 y3="1.130472"
                                 z3="-0.585538"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.960008"
                                 y3="1.912655"
                                 z3="1.219292"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.314096"
                                 y3="0.646823"
                                 z3="0.467059"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.17394"
                                 y3="-4.191892"
                                 z3="-1.064627"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.228215"
                                 y3="0.977938"
                                 z3="-1.166392"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.416099"
                                 y3="1.432254"
                                 z3="1.446866"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.615006"
                                 y3="3.119196"
                                 z3="-1.784077"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.260862"
                                 y3="3.517523"
                                 z3="-3.850733"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587239"
                                 y3="1.954717"
                                 z3="-1.858326"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.177774"
                                 y3="-1.463939"
                                 z3="3.888861"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.727553"
                                 y3="0.214824"
                                 z3="3.960646"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.341781"
                                 y3="-2.639157"
                                 z3="1.164328"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.294452"
                                 y3="3.789953"
                                 z3="0.297722"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.357364"
                                 y3="-4.067457"
                                 z3="3.462549"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.80885"
                                 y3="-0.975062"
                                 z3="1.676841"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.410815"
                                 y3="2.509767"
                                 z3="0.581885"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3212,-2.4776,2.7755;1.5115,-2.0509,2.7595;.1273,2.3149,-2.6645;.633,.9228,-3.5599;-3.0881,.4177,-3.6308;2.5998,2.3051,-.2664;3.8652,1.4233,-1.0441;-1.5848,-2.5979,-.733;-2.7876,.4062,-1.9238;-2.8405,-1.5458,-1.7273;2.3711,-.283,2.3438;-.0355,-2.5115,-1.4938;.3198,-.206,1.5919;-1.4374,-.1736,-.2275;.7265,1.1305,-.5855;-.96,1.9127,1.2193;-.3141,.6468,.4671;-2.1739,-4.1919,-1.0646;-4.2282,.9779,-1.1664;2.4161,1.4323,1.4469;1.615,3.1192,-1.7841;-.2609,3.5175,-3.8507;-1.5872,1.9547,-1.8583;-1.1778,-1.4639,3.8889;2.7276,.2148,3.9606;-1.3418,-2.6392,1.1643;3.2945,3.79,.2977;-.3574,-4.0675,3.4625;3.8089,-.9751,1.6768;-1.4108,2.5098,.5819;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00703059</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118694</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">0.00037871</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">0.00118694</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037871</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01108005</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">0.00340181</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="Mo"
                                 id="a1"
                                 x3="-0.324356"
                                 y3="-2.476089"
                                 z3="2.77646"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.50964"
                                 y3="-2.053946"
                                 z3="2.756298"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.127201"
                                 y3="2.314611"
                                 z3="-2.666095"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.633691"
                                 y3="0.921077"
                                 z3="-3.558749"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.087682"
                                 y3="0.415857"
                                 z3="-3.633092"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.598032"
                                 y3="2.306984"
                                 z3="-0.26526"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.866062"
                                 y3="1.430339"
                                 z3="-1.044353"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582155"
                                 y3="-2.596857"
                                 z3="-0.730331"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.786968"
                                 y3="0.405326"
                                 z3="-1.926177"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.836485"
                                 y3="-1.547283"
                                 z3="-1.729388"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.37191"
                                 y3="-0.286929"
                                 z3="2.340803"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.030189"
                                 y3="-2.51025"
                                 z3="-1.485681"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.320108"
                                 y3="-0.207382"
                                 z3="1.590985"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.437714"
                                 y3="-0.170922"
                                 z3="-0.228198"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.725807"
                                 y3="1.132239"
                                 z3="-0.584461"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.959433"
                                 y3="1.913004"
                                 z3="1.222556"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.314445"
                                 y3="0.647814"
                                 z3="0.46798"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.16824"
                                 y3="-4.192026"
                                 z3="-1.062097"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.228628"
                                 y3="0.974981"
                                 z3="-1.169086"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.416691"
                                 y3="1.429927"
                                 z3="1.446714"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.61352"
                                 y3="3.12007"
                                 z3="-1.784006"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.259573"
                                 y3="3.515252"
                                 z3="-3.854811"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587648"
                                 y3="1.954666"
                                 z3="-1.86079"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.17539"
                                 y3="-1.462396"
                                 z3="3.894024"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.73521"
                                 y3="0.206451"
                                 z3="3.957659"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.350581"
                                 y3="-2.628077"
                                 z3="1.16806"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.287838"
                                 y3="3.79291"
                                 z3="0.301963"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.362139"
                                 y3="-4.066876"
                                 z3="3.461377"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.805569"
                                 y3="-0.981155"
                                 z3="1.667178"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.41076"
                                 y3="2.511047"
                                 z3="0.586357"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3244,-2.4761,2.7765;1.5096,-2.0539,2.7563;.1272,2.3146,-2.6661;.6337,.9211,-3.5587;-3.0877,.4159,-3.6331;2.598,2.307,-.2653;3.8661,1.4303,-1.0444;-1.5822,-2.5969,-.7303;-2.787,.4053,-1.9262;-2.8365,-1.5473,-1.7294;2.3719,-.2869,2.3408;-.0302,-2.5103,-1.4857;.3201,-.2074,1.591;-1.4377,-.1709,-.2282;.7258,1.1322,-.5845;-.9594,1.913,1.2226;-.3144,.6478,.468;-2.1682,-4.192,-1.0621;-4.2286,.975,-1.1691;2.4167,1.4299,1.4467;1.6135,3.1201,-1.784;-.2596,3.5153,-3.8548;-1.5876,1.9547,-1.8608;-1.1754,-1.4624,3.894;2.7352,.2065,3.9577;-1.3506,-2.6281,1.1681;3.2878,3.7929,.302;-.3621,-4.0669,3.4614;3.8056,-.9812,1.6672;-1.4108,2.511,.5864;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00702319</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118793</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">0.00032204</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">0.00118793</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01121842</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">0.00340868</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="Mo"
                                 id="a1"
                                 x3="-0.32693"
                                 y3="-2.475256"
                                 z3="2.777564"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.508122"
                                 y3="-2.055382"
                                 z3="2.755811"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.125287"
                                 y3="2.315872"
                                 z3="-2.668057"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.630699"
                                 y3="0.920427"
                                 z3="-3.558362"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.081344"
                                 y3="0.414895"
                                 z3="-3.636386"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.59583"
                                 y3="2.307363"
                                 z3="-0.265789"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.865336"
                                 y3="1.434991"
                                 z3="-1.04734"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.579726"
                                 y3="-2.595221"
                                 z3="-0.726801"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.785145"
                                 y3="0.405381"
                                 z3="-1.9287"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.831431"
                                 y3="-1.54806"
                                 z3="-1.732331"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.373019"
                                 y3="-0.289511"
                                 z3="2.338679"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.024334"
                                 y3="-2.508712"
                                 z3="-1.475337"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.321211"
                                 y3="-0.211391"
                                 z3="1.588553"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.439572"
                                 y3="-0.167883"
                                 z3="-0.227736"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.725363"
                                 y3="1.131896"
                                 z3="-0.584212"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.95626"
                                 y3="1.913074"
                                 z3="1.227031"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.314489"
                                 y3="0.647901"
                                 z3="0.469149"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.162883"
                                 y3="-4.191388"
                                 z3="-1.059302"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.230048"
                                 y3="0.972265"
                                 z3="-1.175753"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.417462"
                                 y3="1.427186"
                                 z3="1.444821"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.610615"
                                 y3="3.120863"
                                 z3="-1.784298"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.259948"
                                 y3="3.51486"
                                 z3="-3.858868"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.5885"
                                 y3="1.956743"
                                 z3="-1.860938"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.174315"
                                 y3="-1.464152"
                                 z3="3.90025"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.740135"
                                 y3="0.202354"
                                 z3="3.955276"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.361799"
                                 y3="-2.618409"
                                 z3="1.173378"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.282267"
                                 y3="3.793887"
                                 z3="0.303917"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.365234"
                                 y3="-4.068305"
                                 z3="3.457181"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.804054"
                                 y3="-0.986207"
                                 z3="1.661899"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.408551"
                                 y3="2.512286"
                                 z3="0.592539"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3269,-2.4753,2.7776;1.5081,-2.0554,2.7558;.1253,2.3159,-2.6681;.6307,.9204,-3.5584;-3.0813,.4149,-3.6364;2.5958,2.3074,-.2658;3.8653,1.435,-1.0473;-1.5797,-2.5952,-.7268;-2.7851,.4054,-1.9287;-2.8314,-1.5481,-1.7323;2.373,-.2895,2.3387;-.0243,-2.5087,-1.4753;.3212,-.2114,1.5886;-1.4396,-.1679,-.2277;.7254,1.1319,-.5842;-.9563,1.9131,1.227;-.3145,.6479,.4691;-2.1629,-4.1914,-1.0593;-4.23,.9723,-1.1758;2.4175,1.4272,1.4448;1.6106,3.1209,-1.7843;-.2599,3.5149,-3.8589;-1.5885,1.9567,-1.8609;-1.1743,-1.4642,3.9003;2.7401,.2024,3.9553;-1.3618,-2.6184,1.1734;3.2823,3.7939,.3039;-.3652,-4.0683,3.4572;3.8041,-.9862,1.6619;-1.4086,2.5123,.5925;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00699821</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100031</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">0.00028168</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">0.00100031</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028168</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01512459</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">0.00438594</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="Mo"
                                 id="a1"
                                 x3="-0.323191"
                                 y3="-2.474952"
                                 z3="2.777158"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.510949"
                                 y3="-2.050513"
                                 z3="2.764237"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.122842"
                                 y3="2.318267"
                                 z3="-2.665963"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.627463"
                                 y3="0.925591"
                                 z3="-3.560944"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.07603"
                                 y3="0.416575"
                                 z3="-3.635907"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.597775"
                                 y3="2.303593"
                                 z3="-0.268049"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.863495"
                                 y3="1.428558"
                                 z3="-1.0526"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582069"
                                 y3="-2.5955"
                                 z3="-0.729966"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.785569"
                                 y3="0.406596"
                                 z3="-1.927291"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.836339"
                                 y3="-1.545874"
                                 z3="-1.729608"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.373652"
                                 y3="-0.285928"
                                 z3="2.344054"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.030181"
                                 y3="-2.509878"
                                 z3="-1.485835"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.321574"
                                 y3="-0.212736"
                                 z3="1.589006"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.439919"
                                 y3="-0.170856"
                                 z3="-0.227713"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.726946"
                                 y3="1.125234"
                                 z3="-0.586369"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.954621"
                                 y3="1.911795"
                                 z3="1.224025"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.313653"
                                 y3="0.644544"
                                 z3="0.468522"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.169092"
                                 y3="-4.190286"
                                 z3="-1.061995"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.231764"
                                 y3="0.975576"
                                 z3="-1.178308"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.418966"
                                 y3="1.426125"
                                 z3="1.44268"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.60904"
                                 y3="3.12044"
                                 z3="-1.781802"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.263971"
                                 y3="3.520712"
                                 z3="-3.852786"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.589043"
                                 y3="1.957472"
                                 z3="-1.856905"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.177797"
                                 y3="-1.464863"
                                 z3="3.895213"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.732786"
                                 y3="0.214469"
                                 z3="3.959829"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.354928"
                                 y3="-2.630657"
                                 z3="1.170891"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.289156"
                                 y3="3.788939"
                                 z3="0.299002"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.35967"
                                 y3="-4.067386"
                                 z3="3.458188"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.809757"
                                 y3="-0.981577"
                                 z3="1.677023"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.40767"
                                 y3="2.508886"
                                 z3="0.588052"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3232,-2.475,2.7772;1.5109,-2.0505,2.7642;.1228,2.3183,-2.666;.6275,.9256,-3.5609;-3.076,.4166,-3.6359;2.5978,2.3036,-.268;3.8635,1.4286,-1.0526;-1.5821,-2.5955,-.73;-2.7856,.4066,-1.9273;-2.8363,-1.5459,-1.7296;2.3737,-.2859,2.3441;-.0302,-2.5099,-1.4858;.3216,-.2127,1.589;-1.4399,-.1709,-.2277;.7269,1.1252,-.5864;-.9546,1.9118,1.224;-.3137,.6445,.4685;-2.1691,-4.1903,-1.062;-4.2318,.9756,-1.1783;2.419,1.4261,1.4427;1.609,3.1204,-1.7818;-.264,3.5207,-3.8528;-1.589,1.9575,-1.8569;-1.1778,-1.4649,3.8952;2.7328,.2145,3.9598;-1.3549,-2.6307,1.1709;3.2892,3.7889,.299;-.3597,-4.0674,3.4582;3.8098,-.9816,1.677;-1.4077,2.5089,.5881;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00700616</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122920</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">0.00032613</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">0.00122920</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032613</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01872553</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">0.00507537</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="Mo"
                                 id="a1"
                                 x3="-0.32744"
                                 y3="-2.47498"
                                 z3="2.778896"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.507596"
                                 y3="-2.054376"
                                 z3="2.760355"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.123237"
                                 y3="2.319362"
                                 z3="-2.6685"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.630724"
                                 y3="0.925517"
                                 z3="-3.560098"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.068921"
                                 y3="0.410308"
                                 z3="-3.638278"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.59388"
                                 y3="2.307698"
                                 z3="-0.265291"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.866378"
                                 y3="1.440786"
                                 z3="-1.048031"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.582548"
                                 y3="-2.595809"
                                 z3="-0.724626"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.78368"
                                 y3="0.40512"
                                 z3="-1.928872"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.835541"
                                 y3="-1.548062"
                                 z3="-1.727119"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.373991"
                                 y3="-0.290464"
                                 z3="2.33818"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.027755"
                                 y3="-2.509336"
                                 z3="-1.474367"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.321363"
                                 y3="-0.213108"
                                 z3="1.589099"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.439728"
                                 y3="-0.168046"
                                 z3="-0.227573"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.729322"
                                 y3="1.12428"
                                 z3="-0.586231"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.950423"
                                 y3="1.91406"
                                 z3="1.22354"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.31211"
                                 y3="0.645664"
                                 z3="0.468137"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.165983"
                                 y3="-4.192148"
                                 z3="-1.055506"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.232239"
                                 y3="0.975109"
                                 z3="-1.185399"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.417583"
                                 y3="1.425585"
                                 z3="1.443997"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.606287"
                                 y3="3.12299"
                                 z3="-1.78123"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.262914"
                                 y3="3.519297"
                                 z3="-3.858044"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.588065"
                                 y3="1.957373"
                                 z3="-1.8586"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.175908"
                                 y3="-1.466139"
                                 z3="3.902712"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.746101"
                                 y3="0.202288"
                                 z3="3.953399"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.364871"
                                 y3="-2.61878"
                                 z3="1.175999"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.275745"
                                 y3="3.795333"
                                 z3="0.307271"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.363982"
                                 y3="-4.069003"
                                 z3="3.456225"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.802654"
                                 y3="-0.988869"
                                 z3="1.658298"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.403861"
                                 y3="2.510717"
                                 z3="0.587495"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3274,-2.475,2.7789;1.5076,-2.0544,2.7604;.1232,2.3194,-2.6685;.6307,.9255,-3.5601;-3.0689,.4103,-3.6383;2.5939,2.3077,-.2653;3.8664,1.4408,-1.048;-1.5825,-2.5958,-.7246;-2.7837,.4051,-1.9289;-2.8355,-1.5481,-1.7271;2.374,-.2905,2.3382;-.0278,-2.5093,-1.4744;.3214,-.2131,1.5891;-1.4397,-.168,-.2276;.7293,1.1243,-.5862;-.9504,1.9141,1.2235;-.3121,.6457,.4681;-2.166,-4.1921,-1.0555;-4.2322,.9751,-1.1854;2.4176,1.4256,1.444;1.6063,3.123,-1.7812;-.2629,3.5193,-3.858;-1.5881,1.9574,-1.8586;-1.1759,-1.4661,3.9027;2.7461,.2023,3.9534;-1.3649,-2.6188,1.176;3.2757,3.7953,.3073;-.364,-4.069,3.4562;3.8027,-.9889,1.6583;-1.4039,2.5107,.5875;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00696712</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082296</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">0.00021268</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">0.00082296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021268</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01287410</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">0.00412134</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="Mo"
                                 id="a1"
                                 x3="-0.324541"
                                 y3="-2.474291"
                                 z3="2.779143"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.509805"
                                 y3="-2.050292"
                                 z3="2.769374"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.121038"
                                 y3="2.322399"
                                 z3="-2.667722"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.629137"
                                 y3="0.932034"
                                 z3="-3.564273"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.065011"
                                 y3="0.409628"
                                 z3="-3.637426"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.595123"
                                 y3="2.304473"
                                 z3="-0.266597"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.866281"
                                 y3="1.437771"
                                 z3="-1.051524"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.585292"
                                 y3="-2.596231"
                                 z3="-0.727492"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.784581"
                                 y3="0.405761"
                                 z3="-1.927253"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.842401"
                                 y3="-1.546155"
                                 z3="-1.7220"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.374786"
                                 y3="-0.288125"
                                 z3="2.343599"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.034551"
                                 y3="-2.510386"
                                 z3="-1.485716"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.32162"
                                 y3="-0.214567"
                                 z3="1.590073"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.439246"
                                 y3="-0.170756"
                                 z3="-0.228309"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.732545"
                                 y3="1.115771"
                                 z3="-0.589207"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.946805"
                                 y3="1.912925"
                                 z3="1.218712"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.309813"
                                 y3="0.641835"
                                 z3="0.466341"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.172309"
                                 y3="-4.1915"
                                 z3="-1.056987"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.233875"
                                 y3="0.979078"
                                 z3="-1.187744"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.418385"
                                 y3="1.423991"
                                 z3="1.442861"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.603886"
                                 y3="3.122897"
                                 z3="-1.778069"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.267051"
                                 y3="3.525952"
                                 z3="-3.852952"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.58802"
                                 y3="1.957323"
                                 z3="-1.855708"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179501"
                                 y3="-1.46644"
                                 z3="3.898883"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.741534"
                                 y3="0.212046"
                                 z3="3.957751"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.356349"
                                 y3="-2.628156"
                                 z3="1.172829"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.27846"
                                 y3="3.791893"
                                 z3="0.304965"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.359875"
                                 y3="-4.067687"
                                 z3="3.457881"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.807302"
                                 y3="-0.985765"
                                 z3="1.671172"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.401788"
                                 y3="2.506942"
                                 z3="0.581233"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3245,-2.4743,2.7791;1.5098,-2.0503,2.7694;.121,2.3224,-2.6677;.6291,.932,-3.5643;-3.065,.4096,-3.6374;2.5951,2.3045,-.2666;3.8663,1.4378,-1.0515;-1.5853,-2.5962,-.7275;-2.7846,.4058,-1.9273;-2.8424,-1.5462,-1.722;2.3748,-.2881,2.3436;-.0346,-2.5104,-1.4857;.3216,-.2146,1.5901;-1.4392,-.1708,-.2283;.7325,1.1158,-.5892;-.9468,1.9129,1.2187;-.3098,.6418,.4663;-2.1723,-4.1915,-1.057;-4.2339,.9791,-1.1877;2.4184,1.424,1.4429;1.6039,3.1229,-1.7781;-.2671,3.526,-3.853;-1.588,1.9573,-1.8557;-1.1795,-1.4664,3.8989;2.7415,.212,3.9578;-1.3563,-2.6282,1.1728;3.2785,3.7919,.305;-.3599,-4.0677,3.4579;3.8073,-.9858,1.6712;-1.4018,2.5069,.5812;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00697027</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107649</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">0.00025327</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">0.00107649</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025327</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00738295</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">0.00197935</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="Mo"
                                 id="a1"
                                 x3="-0.326114"
                                 y3="-2.473387"
                                 z3="2.77925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.508808"
                                 y3="-2.051495"
                                 z3="2.769169"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.12077"
                                 y3="2.323525"
                                 z3="-2.67012"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.630231"
                                 y3="0.933191"
                                 z3="-3.565929"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.063705"
                                 y3="0.40655"
                                 z3="-3.637469"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.593255"
                                 y3="2.304981"
                                 z3="-0.265417"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.868305"
                                 y3="1.442553"
                                 z3="-1.048649"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-1.585673"
                                 y3="-2.596162"
                                 z3="-0.726106"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.784167"
                                 y3="0.405243"
                                 z3="-1.927185"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.843789"
                                 y3="-1.546704"
                                 z3="-1.719552"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.375232"
                                 y3="-0.289873"
                                 z3="2.342321"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.034369"
                                 y3="-2.509347"
                                 z3="-1.483147"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.321532"
                                 y3="-0.215769"
                                 z3="1.590328"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.43893"
                                 y3="-0.170015"
                                 z3="-0.228414"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.735041"
                                 y3="1.112211"
                                 z3="-0.589788"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.942901"
                                 y3="1.91373"
                                 z3="1.217492"/>
                           <atom elementType="P"
                                 id="a17"
                                 x3="-0.308162"
                                 y3="0.641239"
                                 z3="0.465623"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-2.170922"
                                 y3="-4.192339"
                                 z3="-1.054502"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.233835"
                                 y3="0.979594"
                                 z3="-1.189317"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.417416"
                                 y3="1.423384"
                                 z3="1.44392"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.601896"
                                 y3="3.123164"
                                 z3="-1.777469"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.267338"
                                 y3="3.52666"
                                 z3="-3.855653"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.587195"
                                 y3="1.957353"
                                 z3="-1.856528"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.179039"
                                 y3="-1.466474"
                                 z3="3.901418"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="2.745712"
                                 y3="0.208506"
                                 z3="3.956147"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.358921"
                                 y3="-2.623059"
                                 z3="1.17369"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.271077"
                                 y3="3.793896"
                                 z3="0.30872"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-0.361692"
                                 y3="-4.067508"
                                 z3="3.45629"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.805701"
                                 y3="-0.988256"
                                 z3="1.666384"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.39933"
                                 y3="2.506975"
                                 z3="0.580335"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="HMo6O22P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">958.6005610000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3261,-2.4734,2.7793;1.5088,-2.0515,2.7692;.1208,2.3235,-2.6701;.6302,.9332,-3.5659;-3.0637,.4066,-3.6375;2.5933,2.305,-.2654;3.8683,1.4426,-1.0486;-1.5857,-2.5962,-.7261;-2.7842,.4052,-1.9272;-2.8438,-1.5467,-1.7196;2.3752,-.2899,2.3423;-.0344,-2.5093,-1.4831;.3215,-.2158,1.5903;-1.4389,-.17,-.2284;.735,1.1122,-.5898;-.9429,1.9137,1.2175;-.3082,.6412,.4656;-2.1709,-4.1923,-1.0545;-4.2338,.9796,-1.1893;2.4174,1.4234,1.4439;1.6019,3.1232,-1.7775;-.2673,3.5267,-3.8557;-1.5872,1.9574,-1.8565;-1.179,-1.4665,3.9014;2.7457,.2085,3.9561;-1.3589,-2.6231,1.1737;3.2711,3.7939,.3087;-.3617,-4.0675,3.4563;3.8057,-.9883,1.6664;-1.3993,2.507,.5803;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-9.00695467</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063477</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">0.00014192</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">0.00063477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014192</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00677570</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">0.00200924</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">-2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 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">21902.2773 25070.9920 41227.1540</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">46.495</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.357</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">120.413</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">205.265</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">72.331</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">74.108</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">107.137</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">113.099</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">9545.62</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">1022.32</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">10918.78</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.335384</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="84">-29.358 -22.245 -17.758 -9.535 18.700 28.808 38.583 40.648 53.909 60.097 66.539 76.546 82.373 91.898 116.933 127.245 140.918 149.798 158.554 162.443 165.666 172.561 177.466 182.297 187.952 191.305 193.126 204.589 218.646 224.656 228.559 236.518 246.433 255.215 259.711 271.805 284.095 287.402 290.132 296.467 318.089 321.576 328.598 331.077 335.242 337.187 339.224 346.882 349.713 367.815 379.366 398.304 416.330 432.271 463.297 477.509 502.753 505.152 536.530 561.643 586.576 653.384 675.143 729.001 750.988 778.892 845.322 893.358 896.864 897.953 898.588 899.476 902.180 930.537 931.784 934.942 937.974 939.373 940.057 963.679 987.452 1012.728 1058.669 3590.218</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.003 0.019 0.011 -0.003 0.056 0.064 -0.039 0.120 0.090 0.060 0.241 -0.037 0.163 -0.124 -0.046 0.058 -0.077 -0.054 -0.245 -0.383 -0.208 0.007 -0.038 -0.008 0.007 -0.059 -0.020 -0.048 -0.057 0.051 -0.030 0.055 0.027 -0.016 0.026 -0.049 -0.007 -0.011 -0.032 -0.041 -0.026 0.002 -0.032 -0.043 -0.048 -0.010 -0.014 -0.031 -0.018 -0.018 -0.034 0.050 -0.053 -0.012 -0.060 -0.043 -0.162 -0.041 0.047 -0.010 -0.083 0.137 0.175 -0.087 0.216 0.203 -0.038 -0.022 0.024 -0.053 0.027 -0.039 -0.067 0.106 0.019 0.055 -0.048 -0.014 0.494 -0.223 -0.184 0.016 0.036 0.050 -0.005 0.068 0.067 -0.035 -0.030 -0.029 -0.002 0.014 -0.025 -0.011 0.081 0.186 -0.016 -0.092 -0.008 -0.113 -0.144 0.016 -0.391 0.224 0.111 0.017 -0.090 -0.042 -0.032 -0.202 0.001 0.133 0.075 -0.122 -0.087 0.056 0.062 0.096 0.046 -0.133 -0.019 0.058 0.102 0.128 0.165 -0.121 0.014 -0.035 0.014 -0.029 -0.019 0.060 -0.045 -0.006 0.019 -0.003 -0.034 0.069 -0.019 -0.023 0.039 0.187 0.072 -0.211 0.024 -0.036 0.351 -0.027 0.010 0.003 0.057 -0.132 -0.091 0.010 -0.109 -0.033 -0.027 -0.005 0.021 -0.176 -0.011 -0.135 -0.071 0.165 0.081 0.181 -0.089 -0.129 0.096 -0.092 -0.129 -0.006 0.025 0.002 0.012 0.046 0.181 0.011 -0.005 0.086 -0.037 -0.013 0.007 -0.026 -0.085 -0.228 -0.023 0.012 0.015 -0.040 -0.011 0.039 -0.109 0.130 -0.051 -0.006 -0.037 -0.015 -0.092 -0.135 -0.047 0.110 0.074 0.084 0.010 -0.002 -0.070 0.298 -0.017 -0.269 -0.032 -0.038 -0.068 0.268 0.022 0.404 -0.083 0.102 0.084 -0.057 0.041 0.044 -0.070 0.049 0.052 -0.103 0.074 0.009 -0.078 0.061 0.051 0.182 0.052 0.061 0.004 -0.186 0.063 -0.005 0.001 0.006 -0.013 -0.001 0.007 0.003 0.000 -0.004 -0.043 0.027 -0.011 0.168 -0.053 0.199 -0.038 -0.140 -0.037 -0.284 0.175 0.140 0.110 -0.071 -0.064 -0.013 -0.063 -0.108 -0.033 -0.009 -0.102 -0.113 0.042 -0.013 -0.112 0.103 0.077 -0.100 0.057 0.254 -0.028 0.045 0.019 0.019 0.084 -0.015 -0.030 -0.015 0.005 -0.021 0.016 0.015 -0.002 0.095 -0.041 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                            dictRef="cc:frequency"
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                            size="84"
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                            dictRef="cc:absortion"
                            size="84"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
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                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="4"
                               units="nonsi:cm-1">-29.358 -22.245 -17.758 -9.535</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="4"
                               units="nonsi:cm-1">26.516 21.668 28.169 -14.584</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="4"
                               units="nonsi:hartree">-0.004 0.021 -0.014 0.003</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="4"
                               units="nonsi:hartree">-0.004 0.015 0.037 0.002</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="4"
                               units="nonsi:hartree">-0.028 -0.016 -0.028 -0.017</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="4"
                               units="nonsi2:km.mol-1">0.800 0.902 2.255 0.304</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="4"
                               units="nonsi:hartree">0.00092970 0.00082164 0.00100138 -0.00031469</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="4"
                               units="nonsi:hartree">34.941254 46.241571 33.348144 39.097459</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
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                     <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">46.495</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">38.357</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">138.917</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">223.768</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">74.110</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">75.888</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">113.091</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">119.053</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
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                        id="a1"
                        x3="-0.326114"
                        y3="-2.473387"
                        z3="2.77925"/>
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                        id="a2"
                        x3="1.508808"
                        y3="-2.051495"
                        z3="2.769169"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.12077"
                        y3="2.323525"
                        z3="-2.67012"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.630231"
                        y3="0.933191"
                        z3="-3.565929"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.063705"
                        y3="0.40655"
                        z3="-3.637469"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.593255"
                        y3="2.304981"
                        z3="-0.265417"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.868305"
                        y3="1.442553"
                        z3="-1.048649"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-1.585673"
                        y3="-2.596162"
                        z3="-0.726106"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-2.784167"
                        y3="0.405243"
                        z3="-1.927185"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.843789"
                        y3="-1.546704"
                        z3="-1.719552"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.375232"
                        y3="-0.289873"
                        z3="2.342321"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.034369"
                        y3="-2.509347"
                        z3="-1.483147"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.321532"
                        y3="-0.215769"
                        z3="1.590328"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.43893"
                        y3="-0.170015"
                        z3="-0.228414"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.735041"
                        y3="1.112211"
                        z3="-0.589788"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.942901"
                        y3="1.91373"
                        z3="1.217492"/>
                  <atom elementType="P"
                        id="a17"
                        x3="-0.308162"
                        y3="0.641239"
                        z3="0.465623"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-2.170922"
                        y3="-4.192339"
                        z3="-1.054502"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.233835"
                        y3="0.979594"
                        z3="-1.189317"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.417416"
                        y3="1.423384"
                        z3="1.44392"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.601896"
                        y3="3.123164"
                        z3="-1.777469"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.267338"
                        y3="3.52666"
                        z3="-3.855653"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.587195"
                        y3="1.957353"
                        z3="-1.856528"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.179039"
                        y3="-1.466474"
                        z3="3.901418"/>
                  <atom elementType="O"
                        id="a25"
                        x3="2.745712"
                        y3="0.208506"
                        z3="3.956147"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.358921"
                        y3="-2.623059"
                        z3="1.17369"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.271077"
                        y3="3.793896"
                        z3="0.30872"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.361692"
                        y3="-4.067508"
                        z3="3.45629"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.805701"
                        y3="-0.988256"
                        z3="1.666384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.39933"
                        y3="2.506975"
                        z3="0.580335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="HMo6O22P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">958.6005610000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/6Mo.HO4P.18O/c;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;;;;;1H;;;;;;;;;;;;;;;;;;/q;;;3*+1;-3;;;;;;;;;;;;;;;;;;/rHMo6O22P/c7-1(8)20-2(9,10)22-5(15,16)25-6(17,18)24-3(11,12)23-4(13,14,21-1)26-29(19,27-5)28-6/h19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;8;6;9;11;16,13,14,15,17;2;4;5;7;10;12;18;19;20;21;22;23;24;25;26;27;28;29/E:;;;;;;(2,3,4);;;;;;;;;;;;;;;;;;/CRV:;;;;;;2-1,3-1,4-1,5.4;;;;;;;;;;;;;;;;;;/rA:30nMoOMoO1O1MoO1MoMoOMoO1OOOOP4O1O1OOO1OO1O1OO1O1O1H/rB:s1;;s3;;;s6;;s5;s8s9;s2;s8;s11;s9;s6;;s13s14s15s16;s8;s9;s6s11;s3s6;s3;s3s9;s1;s11;s1s8;s6;s1;s11;s16;/rC:-.3261,-2.4734,2.7793;1.5088,-2.0515,2.7692;.1208,2.3235,-2.6701;.6302,.9332,-3.5659;-3.0637,.4066,-3.6375;2.5933,2.305,-.2654;3.8683,1.4426,-1.0486;-1.5857,-2.5962,-.7261;-2.7842,.4052,-1.9272;-2.8438,-1.5467,-1.7196;2.3752,-.2899,2.3423;-.0344,-2.5093,-1.4831;.3215,-.2158,1.5903;-1.4389,-.17,-.2284;.735,1.1122,-.5898;-.9429,1.9137,1.2175;-.3082,.6412,.4656;-2.1709,-4.1923,-1.0545;-4.2338,.9796,-1.1893;2.4174,1.4234,1.4439;1.6019,3.1232,-1.7775;-.2673,3.5267,-3.8557;-1.5872,1.9574,-1.8565;-1.179,-1.4665,3.9014;2.7457,.2085,3.9561;-1.3589,-2.6231,1.1737;3.2711,3.7939,.3087;-.3617,-4.0675,3.4563;3.8057,-.9883,1.6664;-1.3993,2.507,.5803;/R:/0/N:8,1,3,9,11,6,12,18,24,28,4,22,5,19,25,29,7,27,16,26,10,2,23,21,20,14,13,15,17/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.4</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">107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</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">-7.547 -7.479 -7.473 -7.444 -7.411 -7.369 -7.340 -7.286 -7.254 -7.234 -3.903 -3.789 -3.694 -3.550 -3.477 -3.440 -3.256 -3.198 -3.117 -2.840</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">0.00000000049042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00027437455279</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00012313479240</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="30">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 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">2.2631 -0.9442 2.2511 -0.7121 -0.6863 2.2016 -0.6945 2.2711 2.1914 -0.9434 2.2199 -0.7055 -0.9893 -0.9922 -0.9867 -0.6971 2.1531 -0.7041 -0.6903 -0.9528 -0.9452 -0.7136 -0.9978 -0.7214 -0.6965 -0.9810 -0.6999 -0.7143 -0.6901 0.3074</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="30">1.9514 1.9447 1.9611 1.9838 1.9812 1.9947 1.9818 1.9603 1.9901 1.9452 1.9882 1.9851 1.8968 1.8945 1.8962 1.8684 2.5456 1.9800 1.9830 1.9372 1.9458 1.9789 1.9442 1.9814 1.9810 1.9370 1.9800 1.9797 1.9821 0.5924</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="30">6.1211 4.9705 6.1231 4.6942 4.6715 6.1229 4.6780 6.1138 6.1318 4.9686 6.1176 4.6858 5.0551 5.0607 5.0514 4.7858 7.4849 4.6906 4.6724 4.9883 4.9702 4.7015 5.0251 4.7065 4.6812 5.0189 4.6868 4.7012 4.6739 0.1003</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="30">3.6643 0.0290 3.6647 0.0342 0.0336 3.6808 0.0347 3.6548 3.6867 0.0295 3.6743 0.0346 0.0374 0.0371 0.0392 0.0429 0.8163 0.0335 0.0349 0.0273 0.0291 0.0332 0.0285 0.0335 0.0343 0.0251 0.0331 0.0334 0.0342 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="30">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 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="30">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 26 27 28 29 30</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">Mo O Mo O O Mo O Mo Mo O Mo O O O O O P O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="30">3.106869 -1.193191 3.095198 -0.988667 -0.974185 3.109100 -0.970908 3.113667 3.099778 -1.191485 3.113464 -0.982911 -1.073010 -1.088773 -1.093642 -0.527570 2.034816 -0.978186 -0.962178 -1.223005 -1.197846 -0.988091 -1.217689 -0.993341 -0.971155 -1.244188 -0.975998 -0.989596 -0.968693 0.121417</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="30">2.331295 -0.964505 2.314012 -0.753637 -0.746047 2.335758 -0.721491 2.335834 2.323130 -0.952336 2.336885 -0.745654 -0.882179 -0.904381 -0.935203 -0.647584 1.584503 -0.738928 -0.699863 -0.942785 -0.956395 -0.751693 -0.940090 -0.748172 -0.722244 -0.965553 -0.742634 -0.752585 -0.727039 0.379580</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="30">2.426658 -1.036999 2.362099 -0.761777 -0.759498 2.499155 -0.757453 2.418499 2.463699 -1.036226 2.487290 -0.778740 -0.910834 -0.945782 -0.964812 -0.671467 1.702919 -0.710551 -0.706296 -1.041341 -1.019559 -0.736121 -1.057425 -0.763163 -0.753242 -1.081580 -0.761442 -0.746597 -0.751380 0.391965</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.22508195 2.57543438 1.81908849</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">6.10273926</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.50338125 -27.48443812 -28.51828511 14.60689513 34.14128612 -17.11027638</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-183.4276</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">228.0599</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-96.2738</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-187.7224</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-5.7279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-245.0917</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:56  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:56  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Phosphorus (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb10-2023 20:05:59  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">Feb10-2023 20:06:00  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-2</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00829517</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00829434</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00827286</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00822504</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00820973</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00785045</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00791230</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00792642</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00786662</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00772732</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00765030</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00759386</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00766749</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00761595</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00762894</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00769126</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00766848</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00765551</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00764903</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00766161</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00768666</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00770802</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00776549</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00775488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00775725</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00776024</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00775673</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00775488</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00773839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00771879</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00771012</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00767773</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00763725</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00760564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00732754</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00709646</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00708694</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00703059</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00702319</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00699821</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00700616</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00696712</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00697027</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-9.00695467</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
