<?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">Feb11-2023 15:37:40</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="0.5824"
                        y3="-2.9880"
                        z3="-1.8693"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1837"
                        y3="0.1837"
                        z3="-5.5545"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.4634"
                        y3="3.1070"
                        z3="1.7010"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="2.9880"
                        y3="-0.5824"
                        z3="1.8693"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.0841"
                        y3="-0.0841"
                        z3="-3.5703"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.4405"
                        y3="2.6087"
                        z3="0.0000"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="0.0841"
                        y3="-0.0841"
                        z3="3.5703"/>
                  <atom elementType="O" id="a8" x3="4.1114" y3="3.7439" z3="0.0000"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.1837"
                        y3="0.1837"
                        z3="5.5545"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="0.5824"
                        y3="-2.9880"
                        z3="1.8693"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.9880"
                        y3="-0.5824"
                        z3="-1.8693"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="-0.4634"
                        y3="3.1070"
                        z3="-1.7010"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7185"
                        y3="-0.7185"
                        z3="-1.4370"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.7347"
                        y3="-0.2976"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.2976"
                        y3="1.7347"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.7185"
                        y3="-0.7185"
                        z3="1.4370"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.2633"
                        y3="-2.8851"
                        z3="1.3116"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.1166"
                        y3="1.7384"
                        z3="-2.9334"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.7384"
                        y3="-0.1166"
                        z3="2.9334"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.8851"
                        y3="1.2633"
                        z3="-1.3116"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-2.1225"
                        y3="2.1225"
                        z3="-1.6218"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.2693"
                        y3="-0.9757"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-2.1225"
                        y3="2.1225"
                        z3="1.6218"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.9757"
                        y3="-3.2693"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.1166"
                        y3="1.7384"
                        z3="2.9334"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.2633"
                        y3="-2.8851"
                        z3="-1.3116"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.8851"
                        y3="1.2633"
                        z3="1.3116"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-1.7384"
                        y3="-0.1166"
                        z3="-2.9334"/>
                  <atom elementType="O"
                        id="a29"
                        x3="2.0251"
                        y3="-0.1198"
                        z3="-3.4922"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-0.9434"
                        y3="4.6111"
                        z3="-2.9610"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.3969"
                        y3="3.5418"
                        z3="-1.3473"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.1198"
                        y3="-2.0251"
                        z3="3.4922"/>
                  <atom elementType="O"
                        id="a33"
                        x3="2.4197"
                        y3="-2.4197"
                        z3="-2.1450"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-0.9030"
                        y3="3.9364"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.4197"
                        y3="-2.4197"
                        z3="2.1450"/>
                  <atom elementType="P"
                        id="a36"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.6835"
                        y3="-4.8710"
                        z3="2.5935"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.0251"
                        y3="-0.1198"
                        z3="3.4922"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.1198"
                        y3="-2.0251"
                        z3="-3.4922"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.3969"
                        y3="3.5418"
                        z3="1.3473"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.6835"
                        y3="-4.8710"
                        z3="-2.5935"/>
                  <atom elementType="O"
                        id="a42"
                        x3="4.8710"
                        y3="-0.6835"
                        z3="-2.5935"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.9434"
                        y3="4.6111"
                        z3="2.9610"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.8710"
                        y3="-0.6835"
                        z3="2.5935"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.6485"
                        y3="0.5559"
                        z3="1.7251"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.6485"
                        y3="0.5559"
                        z3="-1.7251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="H2Mo9O34P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1438.4133609999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.O4P.30O.2H/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P.2H/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44;45;46/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1H0H0/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;;;/rC:.5824,-2.988,-1.8693;-.1837,.1837,-5.5545;-.4634,3.107,1.701;2.988,-.5824,1.8693;.0841,-.0841,-3.5703;2.4405,2.6087,0;.0841,-.0841,3.5703;4.1114,3.7439,0;-.1837,.1837,5.5545;.5824,-2.988,1.8693;2.988,-.5824,-1.8693;-.4634,3.107,-1.701;.7185,-.7185,-1.437;-1.7347,-.2976,0;.2976,1.7347,0;.7185,-.7185,1.437;-1.2633,-2.8851,1.3116;.1166,1.7384,-2.9334;-1.7384,-.1166,2.9334;2.8851,1.2633,-1.3116;-2.1225,2.1225,-1.6218;3.2693,-.9757,0;-2.1225,2.1225,1.6218;.9757,-3.2693,0;.1166,1.7384,2.9334;-1.2633,-2.8851,-1.3116;2.8851,1.2633,1.3116;-1.7384,-.1166,-2.9334;2.0251,-.1198,-3.4922;-.9434,4.6111,-2.961;1.3969,3.5418,-1.3473;.1198,-2.0251,3.4922;2.4197,-2.4197,-2.145;-.903,3.9364,0;2.4197,-2.4197,2.145;;.6835,-4.871,2.5935;2.0251,-.1198,3.4922;.1198,-2.0251,-3.4922;1.3969,3.5418,1.3473;.6835,-4.871,-2.5935;4.871,-.6835,-2.5935;-.9434,4.6111,2.961;4.871,-.6835,2.5935;-2.6485,.5559,1.7251;-2.6485,.5559,-1.7251;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36;45;46/E:(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)(31,32,33,34,35,36)(37,38,39);(1,2,3,4);;/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3432" startLine="3430">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3436" startLine="3434">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3445" startLine="3438">
                     <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">Feb11-2023 15:37:38</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">Feb11-2023 15:37:39</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">Feb11-2023 15:37:37</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">Feb11-2023 15:37:36</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">-13.59592900</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23237873</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">0.09411911</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">0.23237873</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09411911</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25954092</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">0.05354652</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="0.557307"
                                 y3="-2.994078"
                                 z3="-1.862714"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.162937"
                                 y3="0.157121"
                                 z3="-5.424383"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.484983"
                                 y3="3.08859"
                                 z3="1.702138"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.962318"
                                 y3="-0.580622"
                                 z3="1.862603"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.0599"
                                 y3="-0.083941"
                                 z3="-3.562599"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.417863"
                                 y3="2.599864"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.0599"
                                 y3="-0.083941"
                                 z3="3.562599"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.972201"
                                 y3="3.657985"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.162937"
                                 y3="0.157121"
                                 z3="5.424383"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.557307"
                                 y3="-2.994078"
                                 z3="1.862714"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.962318"
                                 y3="-0.580622"
                                 z3="-1.862603"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.484983"
                                 y3="3.08859"
                                 z3="-1.702138"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.675933"
                                 y3="-0.698504"
                                 z3="-1.387403"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.618051"
                                 y3="-0.261787"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.274835"
                                 y3="1.669312"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.675933"
                                 y3="-0.698504"
                                 z3="1.387403"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.215095"
                                 y3="-2.919959"
                                 z3="1.3839"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.108733"
                                 y3="1.739641"
                                 z3="-2.938441"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.713019"
                                 y3="-0.125433"
                                 z3="2.962229"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.858897"
                                 y3="1.26293"
                                 z3="-1.308442"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.101065"
                                 y3="2.156216"
                                 z3="-1.62647"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.243311"
                                 y3="-0.974574"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.101065"
                                 y3="2.156216"
                                 z3="1.62647"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.973723"
                                 y3="-3.285354"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.108733"
                                 y3="1.739641"
                                 z3="2.938441"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.215095"
                                 y3="-2.919959"
                                 z3="-1.3839"/>
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                                 id="a27"
                                 x3="2.858897"
                                 y3="1.26293"
                                 z3="1.308442"/>
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                                 id="a28"
                                 x3="-1.713019"
                                 y3="-0.125433"
                                 z3="-2.962229"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.01709"
                                 y3="-0.113104"
                                 z3="-3.476398"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.914581"
                                 y3="4.512311"
                                 z3="-2.867682"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.390409"
                                 y3="3.525861"
                                 z3="-1.342954"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.118423"
                                 y3="-2.017101"
                                 z3="3.496295"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.420948"
                                 y3="-2.398995"
                                 z3="-2.134386"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.908608"
                                 y3="3.925003"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.420948"
                                 y3="-2.398995"
                                 z3="2.134386"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.038665"
                                 y3="-0.009429"
                                 z3="0.0000"/>
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                                 id="a37"
                                 x3="0.689488"
                                 y3="-4.749939"
                                 z3="2.571489"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.01709"
                                 y3="-0.113104"
                                 z3="3.476398"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.118423"
                                 y3="-2.017101"
                                 z3="-3.496295"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.390409"
                                 y3="3.525861"
                                 z3="1.342954"/>
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                                 id="a41"
                                 x3="0.689488"
                                 y3="-4.749939"
                                 z3="-2.571489"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.71887"
                                 y3="-0.667493"
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                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.914581"
                                 y3="4.512311"
                                 z3="2.867682"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.71887"
                                 y3="-0.667493"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.388932"
                                 y3="0.616452"
                                 z3="1.752063"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.388932"
                                 y3="0.616452"
                                 z3="-1.752063"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O.2H/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P.2H/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44;45;46/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1H0H0/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;;;/rC:.5573,-2.9941,-1.8627;-.1629,.1571,-5.4244;-.485,3.0886,1.7021;2.9623,-.5806,1.8626;.0599,-.0839,-3.5626;2.4179,2.5999,0;.0599,-.0839,3.5626;3.9722,3.658,0;-.1629,.1571,5.4244;.5573,-2.9941,1.8627;2.9623,-.5806,-1.8626;-.485,3.0886,-1.7021;.6759,-.6985,-1.3874;-1.6181,-.2618,0;.2748,1.6693,0;.6759,-.6985,1.3874;-1.2151,-2.92,1.3839;.1087,1.7396,-2.9384;-1.713,-.1254,2.9622;2.8589,1.2629,-1.3084;-2.1011,2.1562,-1.6265;3.2433,-.9746,0;-2.1011,2.1562,1.6265;.9737,-3.2854,0;.1087,1.7396,2.9384;-1.2151,-2.92,-1.3839;2.8589,1.2629,1.3084;-1.713,-.1254,-2.9622;2.0171,-.1131,-3.4764;-.9146,4.5123,-2.8677;1.3904,3.5259,-1.343;.1184,-2.0171,3.4963;2.4209,-2.399,-2.1344;-.9086,3.925,0;2.4209,-2.399,2.1344;-.0387,-.0094,0;.6895,-4.7499,2.5715;2.0171,-.1131,3.4764;.1184,-2.0171,-3.4963;1.3904,3.5259,1.343;.6895,-4.7499,-2.5715;4.7189,-.6675,-2.5323;-.9146,4.5123,2.8677;4.7189,-.6675,2.5323;-2.3889,.6165,1.7521;-2.3889,.6165,-1.7521;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36;45;46/E:(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)(31,32,33,34,35,36)(37,38,39);(1,2,3,4);;/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4;;</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">-13.95536749</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18174444</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">0.06905691</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">0.18174444</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06905691</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31250777</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">0.07847046</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="0.511125"
                                 y3="-2.99986"
                                 z3="-1.844503"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.159716"
                                 y3="0.129622"
                                 z3="-5.189247"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.512542"
                                 y3="3.039666"
                                 z3="1.705177"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.946941"
                                 y3="-0.586819"
                                 z3="1.870447"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.024539"
                                 y3="-0.070421"
                                 z3="-3.535901"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.405156"
                                 y3="2.607703"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.024539"
                                 y3="-0.070421"
                                 z3="3.535901"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.762464"
                                 y3="3.552599"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.159716"
                                 y3="0.129622"
                                 z3="5.189247"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.511125"
                                 y3="-2.99986"
                                 z3="1.844503"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.946941"
                                 y3="-0.586819"
                                 z3="-1.870447"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.512542"
                                 y3="3.039666"
                                 z3="-1.705177"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.629473"
                                 y3="-0.651772"
                                 z3="-1.292676"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.432088"
                                 y3="-0.159105"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.271193"
                                 y3="1.552578"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.629473"
                                 y3="-0.651772"
                                 z3="1.292676"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.148088"
                                 y3="-2.939597"
                                 z3="1.420044"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.117388"
                                 y3="1.750295"
                                 z3="-2.95315"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.68374"
                                 y3="-0.081845"
                                 z3="2.909411"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.843618"
                                 y3="1.270215"
                                 z3="-1.310405"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.057585"
                                 y3="2.093883"
                                 z3="-1.633828"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.228023"
                                 y3="-0.980362"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.057585"
                                 y3="2.093883"
                                 z3="1.633828"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.990089"
                                 y3="-3.321591"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.117388"
                                 y3="1.750295"
                                 z3="2.95315"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.148088"
                                 y3="-2.939597"
                                 z3="-1.420044"/>
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                                 id="a27"
                                 x3="2.843618"
                                 y3="1.270215"
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                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.68374"
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                                 x3="2.014375"
                                 y3="-0.105019"
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                           <atom elementType="O"
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                                 x3="-0.890708"
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                                 z3="-2.717797"/>
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                                 id="a31"
                                 x3="1.384959"
                                 y3="3.515958"
                                 z3="-1.337332"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.099397"
                                 y3="-1.99232"
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                           <atom elementType="O"
                                 id="a33"
                                 x3="2.427618"
                                 y3="-2.374883"
                                 z3="-2.135866"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.930441"
                                 y3="3.883026"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.427618"
                                 y3="-2.374883"
                                 z3="2.135866"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.050336"
                                 y3="-0.006272"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.668453"
                                 y3="-4.547674"
                                 z3="2.524909"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.014375"
                                 y3="-0.105019"
                                 z3="3.46607"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.099397"
                                 y3="-1.99232"
                                 z3="-3.493976"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.384959"
                                 y3="3.515958"
                                 z3="1.337332"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.668453"
                                 y3="-4.547674"
                                 z3="-2.524909"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.494896"
                                 y3="-0.660021"
                                 z3="-2.46026"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.890708"
                                 y3="4.316457"
                                 z3="2.717797"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.494896"
                                 y3="-0.660021"
                                 z3="2.46026"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.076424"
                                 y3="0.700311"
                                 z3="1.806601"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.076424"
                                 y3="0.700311"
                                 z3="-1.806601"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O.2H/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P.2H/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44;45;46/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1H0H0/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;;;/rC:.5111,-2.9999,-1.8445;-.1597,.1296,-5.1892;-.5125,3.0397,1.7052;2.9469,-.5868,1.8704;.0245,-.0704,-3.5359;2.4052,2.6077,0;.0245,-.0704,3.5359;3.7625,3.5526,0;-.1597,.1296,5.1892;.5111,-2.9999,1.8445;2.9469,-.5868,-1.8704;-.5125,3.0397,-1.7052;.6295,-.6518,-1.2927;-1.4321,-.1591,0;.2712,1.5526,0;.6295,-.6518,1.2927;-1.1481,-2.9396,1.42;.1174,1.7503,-2.9531;-1.6837,-.0818,2.9094;2.8436,1.2702,-1.3104;-2.0576,2.0939,-1.6338;3.228,-.9804,0;-2.0576,2.0939,1.6338;.9901,-3.3216,0;.1174,1.7503,2.9531;-1.1481,-2.9396,-1.42;2.8436,1.2702,1.3104;-1.6837,-.0818,-2.9094;2.0144,-.105,-3.4661;-.8907,4.3165,-2.7178;1.385,3.516,-1.3373;.0994,-1.9923,3.494;2.4276,-2.3749,-2.1359;-.9304,3.883,0;2.4276,-2.3749,2.1359;-.0503,-.0063,0;.6685,-4.5477,2.5249;2.0144,-.105,3.4661;.0994,-1.9923,-3.494;1.385,3.516,1.3373;.6685,-4.5477,-2.5249;4.4949,-.66,-2.4603;-.8907,4.3165,2.7178;4.4949,-.66,2.4603;-2.0764,.7003,1.8066;-2.0764,.7003,-1.8066;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36;45;46/E:(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)(31,32,33,34,35,36)(37,38,39);(1,2,3,4);;/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4;;</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">-14.08886422</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.32466625</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">0.06562573</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">0.32466625</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06562573</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18180464</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">0.03207646</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="0.512626"
                                 y3="-3.012264"
                                 z3="-1.847233"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.177663"
                                 y3="0.132759"
                                 z3="-5.275529"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.512002"
                                 y3="3.048191"
                                 z3="1.704691"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.948399"
                                 y3="-0.589032"
                                 z3="1.877929"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.018569"
                                 y3="-0.082902"
                                 z3="-3.540586"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.410741"
                                 y3="2.61414"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.018569"
                                 y3="-0.082902"
                                 z3="3.540586"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.856884"
                                 y3="3.607876"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.177663"
                                 y3="0.132759"
                                 z3="5.275529"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.512626"
                                 y3="-3.012264"
                                 z3="1.847233"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.948399"
                                 y3="-0.589032"
                                 z3="-1.877929"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.512002"
                                 y3="3.048191"
                                 z3="-1.704691"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.63046"
                                 y3="-0.661552"
                                 z3="-1.297306"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.613892"
                                 y3="-0.170908"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.278021"
                                 y3="1.56063"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.63046"
                                 y3="-0.661552"
                                 z3="1.297306"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.198308"
                                 y3="-2.955148"
                                 z3="1.42889"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.123418"
                                 y3="1.749693"
                                 z3="-2.956258"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.710177"
                                 y3="-0.107345"
                                 z3="2.893373"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.84775"
                                 y3="1.272889"
                                 z3="-1.314429"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.07748"
                                 y3="2.09653"
                                 z3="-1.610075"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.232678"
                                 y3="-0.978372"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.07748"
                                 y3="2.09653"
                                 z3="1.610075"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.010668"
                                 y3="-3.329351"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.123418"
                                 y3="1.749693"
                                 z3="2.956258"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.198308"
                                 y3="-2.955148"
                                 z3="-1.42889"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.84775"
                                 y3="1.272889"
                                 z3="1.314429"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.710177"
                                 y3="-0.107345"
                                 z3="-2.893373"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.010929"
                                 y3="-0.098519"
                                 z3="-3.477143"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.906282"
                                 y3="4.389232"
                                 z3="-2.77151"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.389265"
                                 y3="3.525911"
                                 z3="-1.345595"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.123259"
                                 y3="-2.008992"
                                 z3="3.509792"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.431391"
                                 y3="-2.386565"
                                 z3="-2.141414"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.912791"
                                 y3="3.909952"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.431391"
                                 y3="-2.386565"
                                 z3="2.141414"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.076572"
                                 y3="-0.013295"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.704465"
                                 y3="-4.625382"
                                 z3="2.551378"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.010929"
                                 y3="-0.098519"
                                 z3="3.477143"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.123259"
                                 y3="-2.008992"
                                 z3="-3.509792"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.389265"
                                 y3="3.525911"
                                 z3="1.345595"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.704465"
                                 y3="-4.625382"
                                 z3="-2.551378"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.589763"
                                 y3="-0.6554"
                                 z3="-2.496946"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.906282"
                                 y3="4.389232"
                                 z3="2.77151"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.589763"
                                 y3="-0.6554"
                                 z3="2.496946"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.085243"
                                 y3="0.738023"
                                 z3="1.86405"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.085243"
                                 y3="0.738023"
                                 z3="-1.86405"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O.2H/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P.2H/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44;45;46/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1H0H0/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;;;/rC:.5126,-3.0123,-1.8472;-.1777,.1328,-5.2755;-.512,3.0482,1.7047;2.9484,-.589,1.8779;.0186,-.0829,-3.5406;2.4107,2.6141,0;.0186,-.0829,3.5406;3.8569,3.6079,0;-.1777,.1328,5.2755;.5126,-3.0123,1.8472;2.9484,-.589,-1.8779;-.512,3.0482,-1.7047;.6305,-.6616,-1.2973;-1.6139,-.1709,0;.278,1.5606,0;.6305,-.6616,1.2973;-1.1983,-2.9551,1.4289;.1234,1.7497,-2.9563;-1.7102,-.1073,2.8934;2.8478,1.2729,-1.3144;-2.0775,2.0965,-1.6101;3.2327,-.9784,0;-2.0775,2.0965,1.6101;1.0107,-3.3294,0;.1234,1.7497,2.9563;-1.1983,-2.9551,-1.4289;2.8478,1.2729,1.3144;-1.7102,-.1073,-2.8934;2.0109,-.0985,-3.4771;-.9063,4.3892,-2.7715;1.3893,3.5259,-1.3456;.1233,-2.009,3.5098;2.4314,-2.3866,-2.1414;-.9128,3.91,0;2.4314,-2.3866,2.1414;-.0766,-.0133,0;.7045,-4.6254,2.5514;2.0109,-.0985,3.4771;.1233,-2.009,-3.5098;1.3893,3.5259,1.3456;.7045,-4.6254,-2.5514;4.5898,-.6554,-2.4969;-.9063,4.3892,2.7715;4.5898,-.6554,2.4969;-2.0852,.738,1.864;-2.0852,.738,-1.864;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36;45;46/E:(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)(31,32,33,34,35,36)(37,38,39);(1,2,3,4);;/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4;;</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">-14.18272861</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07746693</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">0.02288922</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">0.07746693</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02288922</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07491359</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">0.01680592</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="0.492242"
                                 y3="-3.021273"
                                 z3="-1.842801"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.19134"
                                 y3="0.135579"
                                 z3="-5.254501"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.522161"
                                 y3="3.037064"
                                 z3="1.707898"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.947784"
                                 y3="-0.594336"
                                 z3="1.885296"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.008046"
                                 y3="-0.081579"
                                 z3="-3.538629"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.411642"
                                 y3="2.623835"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.008046"
                                 y3="-0.081579"
                                 z3="3.538629"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844656"
                                 y3="3.60651"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.19134"
                                 y3="0.135579"
                                 z3="5.254501"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.492242"
                                 y3="-3.021273"
                                 z3="1.842801"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.947784"
                                 y3="-0.594336"
                                 z3="-1.885296"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.522161"
                                 y3="3.037064"
                                 z3="-1.707898"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.617951"
                                 y3="-0.652915"
                                 z3="-1.274558"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.584855"
                                 y3="-0.161401"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.282647"
                                 y3="1.535355"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.617951"
                                 y3="-0.652915"
                                 z3="1.274558"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.213726"
                                 y3="-2.971181"
                                 z3="1.437237"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.141055"
                                 y3="1.756607"
                                 z3="-2.964614"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.711494"
                                 y3="-0.067055"
                                 z3="2.861774"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.849156"
                                 y3="1.276878"
                                 z3="-1.315316"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.070383"
                                 y3="2.04741"
                                 z3="-1.626919"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.231665"
                                 y3="-0.976992"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.070383"
                                 y3="2.04741"
                                 z3="1.626919"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.021763"
                                 y3="-3.33921"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.141055"
                                 y3="1.756607"
                                 z3="2.964614"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.213726"
                                 y3="-2.971181"
                                 z3="-1.437237"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.849156"
                                 y3="1.276878"
                                 z3="1.315316"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.711494"
                                 y3="-0.067055"
                                 z3="-2.861774"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.011627"
                                 y3="-0.094246"
                                 z3="-3.480694"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.918989"
                                 y3="4.364269"
                                 z3="-2.762089"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.385293"
                                 y3="3.533158"
                                 z3="-1.343657"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.128052"
                                 y3="-2.006003"
                                 z3="3.51649"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.429844"
                                 y3="-2.385154"
                                 z3="-2.145458"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.921286"
                                 y3="3.903039"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.429844"
                                 y3="-2.385154"
                                 z3="2.145458"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.087315"
                                 y3="-0.013792"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.707947"
                                 y3="-4.612052"
                                 z3="2.545609"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.011627"
                                 y3="-0.094246"
                                 z3="3.480694"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.128052"
                                 y3="-2.006003"
                                 z3="-3.51649"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.385293"
                                 y3="3.533158"
                                 z3="1.343657"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.707947"
                                 y3="-4.612052"
                                 z3="-2.545609"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.575976"
                                 y3="-0.653501"
                                 z3="-2.491321"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.918989"
                                 y3="4.364269"
                                 z3="2.762089"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.575976"
                                 y3="-0.653501"
                                 z3="2.491321"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.010329"
                                 y3="0.770119"
                                 z3="1.902172"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.010329"
                                 y3="0.770119"
                                 z3="-1.902172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4922,-3.0213,-1.8428;-.1913,.1356,-5.2545;-.5222,3.0371,1.7079;2.9478,-.5943,1.8853;.008,-.0816,-3.5386;2.4116,2.6238,0;.008,-.0816,3.5386;3.8447,3.6065,0;-.1913,.1356,5.2545;.4922,-3.0213,1.8428;2.9478,-.5943,-1.8853;-.5222,3.0371,-1.7079;.618,-.6529,-1.2746;-1.5849,-.1614,0;.2826,1.5354,0;.618,-.6529,1.2746;-1.2137,-2.9712,1.4372;.1411,1.7566,-2.9646;-1.7115,-.0671,2.8618;2.8492,1.2769,-1.3153;-2.0704,2.0474,-1.6269;3.2317,-.977,0;-2.0704,2.0474,1.6269;1.0218,-3.3392,0;.1411,1.7566,2.9646;-1.2137,-2.9712,-1.4372;2.8492,1.2769,1.3153;-1.7115,-.0671,-2.8618;2.0116,-.0942,-3.4807;-.919,4.3643,-2.7621;1.3853,3.5332,-1.3437;.1281,-2.006,3.5165;2.4298,-2.3852,-2.1455;-.9213,3.903,0;2.4298,-2.3852,2.1455;-.0873,-.0138,0;.7079,-4.6121,2.5456;2.0116,-.0942,3.4807;.1281,-2.006,-3.5165;1.3853,3.5332,1.3437;.7079,-4.6121,-2.5456;4.576,-.6535,-2.4913;-.919,4.3643,2.7621;4.576,-.6535,2.4913;-2.0103,.7701,1.9022;-2.0103,.7701,-1.9022;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.20953060</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04094795</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">0.01379611</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">0.04094795</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01379611</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08059547</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">0.02233015</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="0.464887"
                                 y3="-3.042224"
                                 z3="-1.839746"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.220572"
                                 y3="0.142771"
                                 z3="-5.260607"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.533931"
                                 y3="3.033669"
                                 z3="1.715529"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.949995"
                                 y3="-0.600341"
                                 z3="1.896689"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.005315"
                                 y3="-0.085697"
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                           <atom elementType="Mo"
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                                 x3="2.418015"
                                 y3="2.635229"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 y3="-0.085697"
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                           <atom elementType="O"
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                                 z3="0.0000"/>
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                                 x3="-0.220572"
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                                 z3="5.260607"/>
                           <atom elementType="Mo"
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                                 x3="0.464887"
                                 y3="-3.042224"
                                 z3="1.839746"/>
                           <atom elementType="Mo"
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                                 x3="2.949995"
                                 y3="-0.600341"
                                 z3="-1.896689"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.533931"
                                 y3="3.033669"
                                 z3="-1.715529"/>
                           <atom elementType="O"
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                                 x3="0.60332"
                                 y3="-0.652596"
                                 z3="-1.260721"/>
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                                 y3="1.521581"
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                                 y3="-0.652596"
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                                 y3="-3.014059"
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                                 x3="-2.059549"
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                                 z3="-1.662878"/>
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                                 z3="0.0000"/>
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                                 x3="-2.059549"
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                                 z3="1.662878"/>
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                                 z3="0.0000"/>
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                                 x3="-1.245877"
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                                 x3="-0.943556"
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                                 z3="-2.771158"/>
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                                 id="a31"
                                 x3="1.382194"
                                 y3="3.545487"
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                                 y3="-2.008418"
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                                 z3="0.0000"/>
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                                 y3="-2.38366"
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                                 y3="-2.008418"
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                                 y3="3.545487"
                                 z3="1.34095"/>
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                                 id="a41"
                                 x3="0.723128"
                                 y3="-4.62863"
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                                 y3="-0.644206"
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                                 x3="4.58694"
                                 y3="-0.644206"
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                                 x3="-1.943445"
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                                 x3="-1.943445"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4649,-3.0422,-1.8397;-.2206,.1428,-5.2606;-.5339,3.0337,1.7155;2.95,-.6003,1.8967;-.0053,-.0857,-3.5466;2.418,2.6352,0;-.0053,-.0857,3.5466;3.8612,3.608,0;-.2206,.1428,5.2606;.4649,-3.0422,1.8397;2.95,-.6003,-1.8967;-.5339,3.0337,-1.7155;.6033,-.6526,-1.2607;-1.5831,-.164,0;.2893,1.5216,0;.6033,-.6526,1.2607;-1.2459,-3.0141,1.4559;.1744,1.7673,-2.9763;-1.7143,-.01,2.8279;2.8547,1.2828,-1.3153;-2.0595,1.9879,-1.6629;3.2328,-.9683,0;-2.0595,1.9879,1.6629;1.038,-3.3479,0;.1744,1.7673,2.9763;-1.2459,-3.0141,-1.4559;2.8547,1.2828,1.3153;-1.7143,-.01,-2.8279;2.0127,-.0843,-3.4878;-.9436,4.3582,-2.7712;1.3822,3.5455,-1.341;.1409,-2.0084,3.5294;2.4276,-2.3837,-2.1523;-.9322,3.9002,0;2.4276,-2.3837,2.1523;-.1206,-.0187,0;.7231,-4.6286,2.538;2.0127,-.0843,3.4878;.1409,-2.0084,-3.5294;1.3822,3.5455,1.341;.7231,-4.6286,-2.538;4.5869,-.6442,-2.4885;-.9436,4.3582,2.7712;4.5869,-.6442,2.4885;-1.9434,.8234,1.9828;-1.9434,.8234,-1.9828;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.22710309</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05300889</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">0.00972146</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">0.05300889</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00972146</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05584702</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">0.01136709</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>
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                                 id="a1"
                                 x3="0.460017"
                                 y3="-3.053773"
                                 z3="-1.839604"/>
                           <atom elementType="O"
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                                 x3="-0.228108"
                                 y3="0.137295"
                                 z3="-5.275935"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.536416"
                                 y3="3.044267"
                                 z3="1.718984"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.953204"
                                 y3="-0.60068"
                                 z3="1.899323"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.008077"
                                 y3="-0.093549"
                                 z3="-3.556979"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.421215"
                                 y3="2.632197"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.008077"
                                 y3="-0.093549"
                                 z3="3.556979"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.876862"
                                 y3="3.600548"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.228108"
                                 y3="0.137295"
                                 z3="5.275935"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.460017"
                                 y3="-3.053773"
                                 z3="1.839604"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.953204"
                                 y3="-0.60068"
                                 z3="-1.899323"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.536416"
                                 y3="3.044267"
                                 z3="-1.718984"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.600437"
                                 y3="-0.658635"
                                 z3="-1.265953"/>
                           <atom elementType="O"
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                                 x3="-1.617267"
                                 y3="-0.174306"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 x3="0.28535"
                                 y3="1.526521"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 z3="1.467116"/>
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                                 z3="-2.978999"/>
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                                 y3="-0.022098"
                                 z3="2.842113"/>
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                                 x3="2.857373"
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                                 z3="-1.314501"/>
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                                 z3="-1.666503"/>
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                                 x3="3.236625"
                                 y3="-0.96188"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.066894"
                                 y3="2.004587"
                                 z3="1.666503"/>
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                                 id="a24"
                                 x3="1.039073"
                                 y3="-3.348031"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.174841"
                                 y3="1.768562"
                                 z3="2.978999"/>
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                                 x3="-1.255186"
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                                 x3="-1.719069"
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                                 y3="3.545363"
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                                 x3="0.151994"
                                 y3="-2.013802"
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                                 id="a33"
                                 x3="2.429193"
                                 y3="-2.381913"
                                 z3="-2.153149"/>
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                                 id="a34"
                                 x3="-0.927861"
                                 y3="3.908971"
                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.429193"
                                 y3="-2.381913"
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                           <atom elementType="P"
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                                 x3="-0.133604"
                                 y3="-0.021615"
                                 z3="0.0000"/>
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                                 id="a37"
                                 x3="0.738165"
                                 y3="-4.64376"
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                           <atom elementType="O"
                                 id="a38"
                                 x3="2.012584"
                                 y3="-0.078787"
                                 z3="3.487122"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.151994"
                                 y3="-2.013802"
                                 z3="-3.533075"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.383398"
                                 y3="3.545363"
                                 z3="1.340795"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.738165"
                                 y3="-4.64376"
                                 z3="-2.533845"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.599128"
                                 y3="-0.637923"
                                 z3="-2.488056"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.945799"
                                 y3="4.375236"
                                 z3="2.776807"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.599128"
                                 y3="-0.637923"
                                 z3="2.488056"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.934971"
                                 y3="0.855483"
                                 z3="2.038614"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.934971"
                                 y3="0.855483"
                                 z3="-2.038614"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.46,-3.0538,-1.8396;-.2281,.1373,-5.2759;-.5364,3.0443,1.719;2.9532,-.6007,1.8993;-.0081,-.0935,-3.557;2.4212,2.6322,0;-.0081,-.0935,3.557;3.8769,3.6005,0;-.2281,.1373,5.2759;.46,-3.0538,1.8396;2.9532,-.6007,-1.8993;-.5364,3.0443,-1.719;.6004,-.6586,-1.266;-1.6173,-.1743,0;.2853,1.5265,0;.6004,-.6586,1.266;-1.2552,-3.0405,1.4671;.1748,1.7686,-2.979;-1.7191,-.0221,2.8421;2.8574,1.2838,-1.3145;-2.0669,2.0046,-1.6665;3.2366,-.9619,0;-2.0669,2.0046,1.6665;1.0391,-3.348,0;.1748,1.7686,2.979;-1.2552,-3.0405,-1.4671;2.8574,1.2838,1.3145;-1.7191,-.0221,-2.8421;2.0126,-.0788,-3.4871;-.9458,4.3752,-2.7768;1.3834,3.5454,-1.3408;.152,-2.0138,3.5331;2.4292,-2.3819,-2.1531;-.9279,3.909,0;2.4292,-2.3819,2.1531;-.1336,-.0216,0;.7382,-4.6438,2.5338;2.0126,-.0788,3.4871;.152,-2.0138,-3.5331;1.3834,3.5454,1.3408;.7382,-4.6438,-2.5338;4.5991,-.6379,-2.4881;-.9458,4.3752,2.7768;4.5991,-.6379,2.4881;-1.935,.8555,2.0386;-1.935,.8555,-2.0386;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.23383316</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01938993</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">0.00498607</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">0.01938993</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00498607</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03151468</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">0.00739672</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="0.453944"
                                 y3="-3.058161"
                                 z3="-1.839657"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.223212"
                                 y3="0.134876"
                                 z3="-5.28917"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.540842"
                                 y3="3.049343"
                                 z3="1.721938"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.957193"
                                 y3="-0.601893"
                                 z3="1.899576"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.005701"
                                 y3="-0.095419"
                                 z3="-3.566703"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.420869"
                                 y3="2.627898"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.005701"
                                 y3="-0.095419"
                                 z3="3.566703"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.880974"
                                 y3="3.597805"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.223212"
                                 y3="0.134876"
                                 z3="5.28917"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.453944"
                                 y3="-3.058161"
                                 z3="1.839657"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.957193"
                                 y3="-0.601893"
                                 z3="-1.899576"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.540842"
                                 y3="3.049343"
                                 z3="-1.721938"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.600287"
                                 y3="-0.661354"
                                 z3="-1.270662"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.610674"
                                 y3="-0.200317"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.279369"
                                 y3="1.527693"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.600287"
                                 y3="-0.661354"
                                 z3="1.270662"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.2633"
                                 y3="-3.052647"
                                 z3="1.476033"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.175984"
                                 y3="1.771257"
                                 z3="-2.981615"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.721826"
                                 y3="-0.019644"
                                 z3="2.866947"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.860083"
                                 y3="1.283854"
                                 z3="-1.313821"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.075292"
                                 y3="2.013903"
                                 z3="-1.680696"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.241202"
                                 y3="-0.959078"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.075292"
                                 y3="2.013903"
                                 z3="1.680696"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.031883"
                                 y3="-3.344881"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.175984"
                                 y3="1.771257"
                                 z3="2.981615"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.2633"
                                 y3="-3.052647"
                                 z3="-1.476033"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.860083"
                                 y3="1.283854"
                                 z3="1.313821"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.721826"
                                 y3="-0.019644"
                                 z3="-2.866947"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.015422"
                                 y3="-0.076983"
                                 z3="-3.485765"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.949036"
                                 y3="4.386113"
                                 z3="-2.778461"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.378979"
                                 y3="3.543958"
                                 z3="-1.338571"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.155832"
                                 y3="-2.013453"
                                 z3="3.534109"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.428736"
                                 y3="-2.380527"
                                 z3="-2.152579"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.933989"
                                 y3="3.906702"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.428736"
                                 y3="-2.380527"
                                 z3="2.152579"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.132658"
                                 y3="-0.02505"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.74139"
                                 y3="-4.649429"
                                 z3="2.532221"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.015422"
                                 y3="-0.076983"
                                 z3="3.485765"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.155832"
                                 y3="-2.013453"
                                 z3="-3.534109"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.378979"
                                 y3="3.543958"
                                 z3="1.338571"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.74139"
                                 y3="-4.649429"
                                 z3="-2.532221"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.607622"
                                 y3="-0.638023"
                                 z3="-2.487994"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.949036"
                                 y3="4.386113"
                                 z3="2.778461"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.607622"
                                 y3="-0.638023"
                                 z3="2.487994"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.928743"
                                 y3="0.869304"
                                 z3="2.070129"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.928743"
                                 y3="0.869304"
                                 z3="-2.070129"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4539,-3.0582,-1.8397;-.2232,.1349,-5.2892;-.5408,3.0493,1.7219;2.9572,-.6019,1.8996;-.0057,-.0954,-3.5667;2.4209,2.6279,0;-.0057,-.0954,3.5667;3.881,3.5978,0;-.2232,.1349,5.2892;.4539,-3.0582,1.8397;2.9572,-.6019,-1.8996;-.5408,3.0493,-1.7219;.6003,-.6614,-1.2707;-1.6107,-.2003,0;.2794,1.5277,0;.6003,-.6614,1.2707;-1.2633,-3.0526,1.476;.176,1.7713,-2.9816;-1.7218,-.0196,2.8669;2.8601,1.2839,-1.3138;-2.0753,2.0139,-1.6807;3.2412,-.9591,0;-2.0753,2.0139,1.6807;1.0319,-3.3449,0;.176,1.7713,2.9816;-1.2633,-3.0526,-1.476;2.8601,1.2839,1.3138;-1.7218,-.0196,-2.8669;2.0154,-.077,-3.4858;-.949,4.3861,-2.7785;1.379,3.544,-1.3386;.1558,-2.0135,3.5341;2.4287,-2.3805,-2.1526;-.934,3.9067,0;2.4287,-2.3805,2.1526;-.1327,-.025,0;.7414,-4.6494,2.5322;2.0154,-.077,3.4858;.1558,-2.0135,-3.5341;1.379,3.544,1.3386;.7414,-4.6494,-2.5322;4.6076,-.638,-2.488;-.949,4.3861,2.7785;4.6076,-.638,2.488;-1.9287,.8693,2.0701;-1.9287,.8693,-2.0701;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.23673809</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01440511</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">0.00422870</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">0.01440511</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422870</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12969088</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">0.02567701</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="0.430554"
                                 y3="-3.069046"
                                 z3="-1.838567"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.191513"
                                 y3="0.128617"
                                 z3="-5.326524"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.55525"
                                 y3="3.057909"
                                 z3="1.733177"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.973802"
                                 y3="-0.606492"
                                 z3="1.899007"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.007564"
                                 y3="-0.096935"
                                 z3="-3.598827"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.420754"
                                 y3="2.610012"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.007564"
                                 y3="-0.096935"
                                 z3="3.598827"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.882032"
                                 y3="3.589467"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.191513"
                                 y3="0.128617"
                                 z3="5.326524"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.430554"
                                 y3="-3.069046"
                                 z3="1.838567"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.973802"
                                 y3="-0.606492"
                                 z3="-1.899007"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.55525"
                                 y3="3.057909"
                                 z3="-1.733177"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.599677"
                                 y3="-0.66717"
                                 z3="-1.281988"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.619896"
                                 y3="-0.270399"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.259153"
                                 y3="1.520513"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.599677"
                                 y3="-0.66717"
                                 z3="1.281988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.289808"
                                 y3="-3.091561"
                                 z3="1.508532"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.182003"
                                 y3="1.780033"
                                 z3="-2.990262"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.724054"
                                 y3="-0.008605"
                                 z3="2.949139"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.872103"
                                 y3="1.284516"
                                 z3="-1.31217"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.099392"
                                 y3="2.032724"
                                 z3="-1.728151"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.261097"
                                 y3="-0.950502"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.099392"
                                 y3="2.032724"
                                 z3="1.728151"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="1.003862"
                                 y3="-3.331247"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.182003"
                                 y3="1.780033"
                                 z3="2.990262"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.289808"
                                 y3="-3.091561"
                                 z3="-1.508532"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.872103"
                                 y3="1.284516"
                                 z3="1.31217"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.724054"
                                 y3="-0.008605"
                                 z3="-2.949139"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.029301"
                                 y3="-0.068183"
                                 z3="-3.47944"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.956216"
                                 y3="4.410081"
                                 z3="-2.777735"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.361805"
                                 y3="3.533804"
                                 z3="-1.330923"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.166608"
                                 y3="-2.006839"
                                 z3="3.535241"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.428624"
                                 y3="-2.374115"
                                 z3="-2.148992"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.959625"
                                 y3="3.884773"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.428624"
                                 y3="-2.374115"
                                 z3="2.148992"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.138439"
                                 y3="-0.039234"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.750881"
                                 y3="-4.657369"
                                 z3="2.524212"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.029301"
                                 y3="-0.068183"
                                 z3="3.47944"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.166608"
                                 y3="-2.006839"
                                 z3="-3.535241"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.361805"
                                 y3="3.533804"
                                 z3="1.330923"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.750881"
                                 y3="-4.657369"
                                 z3="-2.524212"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.630715"
                                 y3="-0.641148"
                                 z3="-2.486041"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.956216"
                                 y3="4.410081"
                                 z3="2.777735"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.630715"
                                 y3="-0.641148"
                                 z3="2.486041"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.915866"
                                 y3="0.923549"
                                 z3="2.19982"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.915866"
                                 y3="0.923549"
                                 z3="-2.19982"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4306,-3.069,-1.8386;-.1915,.1286,-5.3265;-.5553,3.0579,1.7332;2.9738,-.6065,1.899;.0076,-.0969,-3.5988;2.4208,2.61,0;.0076,-.0969,3.5988;3.882,3.5895,0;-.1915,.1286,5.3265;.4306,-3.069,1.8386;2.9738,-.6065,-1.899;-.5553,3.0579,-1.7332;.5997,-.6672,-1.282;-1.6199,-.2704,0;.2592,1.5205,0;.5997,-.6672,1.282;-1.2898,-3.0916,1.5085;.182,1.78,-2.9903;-1.7241,-.0086,2.9491;2.8721,1.2845,-1.3122;-2.0994,2.0327,-1.7282;3.2611,-.9505,0;-2.0994,2.0327,1.7282;1.0039,-3.3312,0;.182,1.78,2.9903;-1.2898,-3.0916,-1.5085;2.8721,1.2845,1.3122;-1.7241,-.0086,-2.9491;2.0293,-.0682,-3.4794;-.9562,4.4101,-2.7777;1.3618,3.5338,-1.3309;.1666,-2.0068,3.5352;2.4286,-2.3741,-2.149;-.9596,3.8848,0;2.4286,-2.3741,2.149;-.1384,-.0392,0;.7509,-4.6574,2.5242;2.0293,-.0682,3.4794;.1666,-2.0068,-3.5352;1.3618,3.5338,1.3309;.7509,-4.6574,-2.5242;4.6307,-.6411,-2.486;-.9562,4.4101,2.7777;4.6307,-.6411,2.486;-1.9159,.9235,2.1998;-1.9159,.9235,-2.1998;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24246144</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01544366</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">0.00369623</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">0.01544366</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00369623</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06249981</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">0.01369319</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="0.41776"
                                 y3="-3.068945"
                                 z3="-1.837752"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.156789"
                                 y3="0.125785"
                                 z3="-5.344355"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.561743"
                                 y3="3.05785"
                                 z3="1.739831"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.983241"
                                 y3="-0.61007"
                                 z3="1.897969"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.0187"
                                 y3="-0.093553"
                                 z3="-3.614407"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.419509"
                                 y3="2.599941"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.0187"
                                 y3="-0.093553"
                                 z3="3.614407"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.869349"
                                 y3="3.593555"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.156789"
                                 y3="0.125785"
                                 z3="5.344355"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.41776"
                                 y3="-3.068945"
                                 z3="1.837752"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.983241"
                                 y3="-0.61007"
                                 z3="-1.897969"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.561743"
                                 y3="3.05785"
                                 z3="-1.739831"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.599905"
                                 y3="-0.669042"
                                 z3="-1.285587"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.615102"
                                 y3="-0.302186"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.246604"
                                 y3="1.511132"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.599905"
                                 y3="-0.669042"
                                 z3="1.285587"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.303832"
                                 y3="-3.105392"
                                 z3="1.523521"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.182656"
                                 y3="1.784072"
                                 z3="-2.995479"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.72453"
                                 y3="-0.000539"
                                 z3="2.994782"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.878391"
                                 y3="1.285059"
                                 z3="-1.313133"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.110778"
                                 y3="2.03713"
                                 z3="-1.761155"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.273759"
                                 y3="-0.947918"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.110778"
                                 y3="2.03713"
                                 z3="1.761155"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.983461"
                                 y3="-3.321489"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.182656"
                                 y3="1.784072"
                                 z3="2.995479"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.303832"
                                 y3="-3.105392"
                                 z3="-1.523521"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.878391"
                                 y3="1.285059"
                                 z3="1.313133"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.72453"
                                 y3="-0.000539"
                                 z3="-2.994782"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.038194"
                                 y3="-0.065781"
                                 z3="-3.477263"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.954171"
                                 y3="4.419429"
                                 z3="-2.774102"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.349324"
                                 y3="3.527053"
                                 z3="-1.326068"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.164821"
                                 y3="-2.000345"
                                 z3="3.533061"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.429322"
                                 y3="-2.371809"
                                 z3="-2.146603"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.979606"
                                 y3="3.863388"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.429322"
                                 y3="-2.371809"
                                 z3="2.146603"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.13876"
                                 y3="-0.04853"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.753007"
                                 y3="-4.652927"
                                 z3="2.523811"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.038194"
                                 y3="-0.065781"
                                 z3="3.477263"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.164821"
                                 y3="-2.000345"
                                 z3="-3.533061"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.349324"
                                 y3="3.527053"
                                 z3="1.326068"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.753007"
                                 y3="-4.652927"
                                 z3="-2.523811"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.6377"
                                 y3="-0.64698"
                                 z3="-2.488176"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.954171"
                                 y3="4.419429"
                                 z3="2.774102"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.6377"
                                 y3="-0.64698"
                                 z3="2.488176"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.914776"
                                 y3="0.945519"
                                 z3="2.26232"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.914776"
                                 y3="0.945519"
                                 z3="-2.26232"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4178,-3.0689,-1.8378;-.1568,.1258,-5.3444;-.5617,3.0579,1.7398;2.9832,-.6101,1.898;.0187,-.0936,-3.6144;2.4195,2.5999,0;.0187,-.0936,3.6144;3.8693,3.5936,0;-.1568,.1258,5.3444;.4178,-3.0689,1.8378;2.9832,-.6101,-1.898;-.5617,3.0579,-1.7398;.5999,-.669,-1.2856;-1.6151,-.3022,0;.2466,1.5111,0;.5999,-.669,1.2856;-1.3038,-3.1054,1.5235;.1827,1.7841,-2.9955;-1.7245,-.0005,2.9948;2.8784,1.2851,-1.3131;-2.1108,2.0371,-1.7612;3.2738,-.9479,0;-2.1108,2.0371,1.7612;.9835,-3.3215,0;.1827,1.7841,2.9955;-1.3038,-3.1054,-1.5235;2.8784,1.2851,1.3131;-1.7245,-.0005,-2.9948;2.0382,-.0658,-3.4773;-.9542,4.4194,-2.7741;1.3493,3.5271,-1.3261;.1648,-2.0003,3.5331;2.4293,-2.3718,-2.1466;-.9796,3.8634,0;2.4293,-2.3718,2.1466;-.1388,-.0485,0;.753,-4.6529,2.5238;2.0382,-.0658,3.4773;.1648,-2.0003,-3.5331;1.3493,3.5271,1.3261;.753,-4.6529,-2.5238;4.6377,-.647,-2.4882;-.9542,4.4194,2.7741;4.6377,-.647,2.4882;-1.9148,.9455,2.2623;-1.9148,.9455,-2.2623;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24405336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01134296</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">0.00345942</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">0.01134296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00345942</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09446632</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">0.02495459</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="0.394156"
                                 y3="-3.058547"
                                 z3="-1.838982"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.068326"
                                 y3="0.126005"
                                 z3="-5.373702"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.570951"
                                 y3="3.052882"
                                 z3="1.752275"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.998957"
                                 y3="-0.619807"
                                 z3="1.896505"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.044926"
                                 y3="-0.081824"
                                 z3="-3.639827"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.415313"
                                 y3="2.583021"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.044926"
                                 y3="-0.081824"
                                 z3="3.639827"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.832875"
                                 y3="3.613018"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.068326"
                                 y3="0.126005"
                                 z3="5.373702"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.394156"
                                 y3="-3.058547"
                                 z3="1.838982"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.998957"
                                 y3="-0.619807"
                                 z3="-1.896505"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.570951"
                                 y3="3.052882"
                                 z3="-1.752275"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.599462"
                                 y3="-0.673584"
                                 z3="-1.288996"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.60913"
                                 y3="-0.353718"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.221557"
                                 y3="1.49008"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.599462"
                                 y3="-0.673584"
                                 z3="1.288996"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.330237"
                                 y3="-3.11656"
                                 z3="1.549908"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.180017"
                                 y3="1.788978"
                                 z3="-3.007728"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.721291"
                                 y3="0.013609"
                                 z3="3.073564"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.886805"
                                 y3="1.285502"
                                 z3="-1.31761"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.128599"
                                 y3="2.036145"
                                 z3="-1.824397"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.297545"
                                 y3="-0.946583"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.128599"
                                 y3="2.036145"
                                 z3="1.824397"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.939659"
                                 y3="-3.300932"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.180017"
                                 y3="1.788978"
                                 z3="3.007728"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.330237"
                                 y3="-3.11656"
                                 z3="-1.549908"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.886805"
                                 y3="1.285502"
                                 z3="1.31761"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.721291"
                                 y3="0.013609"
                                 z3="-3.073564"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.055192"
                                 y3="-0.063887"
                                 z3="-3.476157"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.942065"
                                 y3="4.433142"
                                 z3="-2.765925"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.323487"
                                 y3="3.514478"
                                 z3="-1.318007"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.155761"
                                 y3="-1.988023"
                                 z3="3.532164"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.432488"
                                 y3="-2.372124"
                                 z3="-2.142788"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.024822"
                                 y3="3.815944"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.432488"
                                 y3="-2.372124"
                                 z3="2.142788"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.143915"
                                 y3="-0.068621"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.754575"
                                 y3="-4.632859"
                                 z3="2.530769"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.055192"
                                 y3="-0.063887"
                                 z3="3.476157"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.155761"
                                 y3="-1.988023"
                                 z3="-3.532164"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.323487"
                                 y3="3.514478"
                                 z3="1.318007"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.754575"
                                 y3="-4.632859"
                                 z3="-2.530769"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.644981"
                                 y3="-0.66131"
                                 z3="-2.496709"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.942065"
                                 y3="4.433142"
                                 z3="2.765925"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.644981"
                                 y3="-0.66131"
                                 z3="2.496709"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.91787"
                                 y3="0.972141"
                                 z3="2.356786"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.91787"
                                 y3="0.972141"
                                 z3="-2.356786"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3942,-3.0585,-1.839;-.0683,.126,-5.3737;-.571,3.0529,1.7523;2.999,-.6198,1.8965;.0449,-.0818,-3.6398;2.4153,2.583,0;.0449,-.0818,3.6398;3.8329,3.613,0;-.0683,.126,5.3737;.3942,-3.0585,1.839;2.999,-.6198,-1.8965;-.571,3.0529,-1.7523;.5995,-.6736,-1.289;-1.6091,-.3537,0;.2216,1.4901,0;.5995,-.6736,1.289;-1.3302,-3.1166,1.5499;.18,1.789,-3.0077;-1.7213,.0136,3.0736;2.8868,1.2855,-1.3176;-2.1286,2.0361,-1.8244;3.2975,-.9466,0;-2.1286,2.0361,1.8244;.9397,-3.3009,0;.18,1.789,3.0077;-1.3302,-3.1166,-1.5499;2.8868,1.2855,1.3176;-1.7213,.0136,-3.0736;2.0552,-.0639,-3.4762;-.9421,4.4331,-2.7659;1.3235,3.5145,-1.318;.1558,-1.988,3.5322;2.4325,-2.3721,-2.1428;-1.0248,3.8159,0;2.4325,-2.3721,2.1428;-.1439,-.0686,0;.7546,-4.6329,2.5308;2.0552,-.0639,3.4762;.1558,-1.988,-3.5322;1.3235,3.5145,1.318;.7546,-4.6329,-2.5308;4.645,-.6613,-2.4967;-.9421,4.4331,2.7659;4.645,-.6613,2.4967;-1.9179,.9721,2.3568;-1.9179,.9721,-2.3568;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24643713</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01451738</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">0.00347187</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">0.01451738</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347187</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03673495</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">0.00924310</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="0.385667"
                                 y3="-3.051233"
                                 z3="-1.840922"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.031591"
                                 y3="0.129571"
                                 z3="-5.384033"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.571623"
                                 y3="3.051083"
                                 z3="1.756778"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.002366"
                                 y3="-0.624667"
                                 z3="1.896775"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.055138"
                                 y3="-0.076679"
                                 z3="-3.648841"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.414201"
                                 y3="2.577184"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.055138"
                                 y3="-0.076679"
                                 z3="3.648841"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.820268"
                                 y3="3.620738"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.031591"
                                 y3="0.129571"
                                 z3="5.384033"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.385667"
                                 y3="-3.051233"
                                 z3="1.840922"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.002366"
                                 y3="-0.624667"
                                 z3="-1.896775"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.571623"
                                 y3="3.051083"
                                 z3="-1.756778"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.596845"
                                 y3="-0.677737"
                                 z3="-1.289333"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.614448"
                                 y3="-0.363124"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.21216"
                                 y3="1.48235"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.596845"
                                 y3="-0.677737"
                                 z3="1.289333"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.339546"
                                 y3="-3.123341"
                                 z3="1.560243"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.178485"
                                 y3="1.78917"
                                 z3="-3.015084"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.719945"
                                 y3="0.017603"
                                 z3="3.102715"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.887151"
                                 y3="1.285677"
                                 z3="-1.32008"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.132452"
                                 y3="2.034199"
                                 z3="-1.847856"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.304557"
                                 y3="-0.944708"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.132452"
                                 y3="2.034199"
                                 z3="1.847856"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.923929"
                                 y3="-3.292531"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.178485"
                                 y3="1.78917"
                                 z3="3.015084"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.339546"
                                 y3="-3.123341"
                                 z3="-1.560243"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.887151"
                                 y3="1.285677"
                                 z3="1.32008"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.719945"
                                 y3="0.017603"
                                 z3="-3.102715"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.060145"
                                 y3="-0.065066"
                                 z3="-3.47722"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.934485"
                                 y3="4.43774"
                                 z3="-2.763733"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.314886"
                                 y3="3.509857"
                                 z3="-1.315623"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.151482"
                                 y3="-1.98572"
                                 z3="3.534214"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.435041"
                                 y3="-2.373411"
                                 z3="-2.141214"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.043097"
                                 y3="3.79796"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.435041"
                                 y3="-2.373411"
                                 z3="2.141214"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.149803"
                                 y3="-0.076165"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.759096"
                                 y3="-4.622147"
                                 z3="2.533907"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.060145"
                                 y3="-0.065066"
                                 z3="3.47722"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.151482"
                                 y3="-1.98572"
                                 z3="-3.534214"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.314886"
                                 y3="3.509857"
                                 z3="1.315623"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.759096"
                                 y3="-4.622147"
                                 z3="-2.533907"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.646077"
                                 y3="-0.665088"
                                 z3="-2.50053"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.934485"
                                 y3="4.43774"
                                 z3="2.763733"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.646077"
                                 y3="-0.665088"
                                 z3="2.50053"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.920614"
                                 y3="0.979799"
                                 z3="2.387644"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.920614"
                                 y3="0.979799"
                                 z3="-2.387644"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3857,-3.0512,-1.8409;-.0316,.1296,-5.384;-.5716,3.0511,1.7568;3.0024,-.6247,1.8968;.0551,-.0767,-3.6488;2.4142,2.5772,0;.0551,-.0767,3.6488;3.8203,3.6207,0;-.0316,.1296,5.384;.3857,-3.0512,1.8409;3.0024,-.6247,-1.8968;-.5716,3.0511,-1.7568;.5968,-.6777,-1.2893;-1.6144,-.3631,0;.2122,1.4824,0;.5968,-.6777,1.2893;-1.3395,-3.1233,1.5602;.1785,1.7892,-3.0151;-1.7199,.0176,3.1027;2.8872,1.2857,-1.3201;-2.1325,2.0342,-1.8479;3.3046,-.9447,0;-2.1325,2.0342,1.8479;.9239,-3.2925,0;.1785,1.7892,3.0151;-1.3395,-3.1233,-1.5602;2.8872,1.2857,1.3201;-1.7199,.0176,-3.1027;2.0601,-.0651,-3.4772;-.9345,4.4377,-2.7637;1.3149,3.5099,-1.3156;.1515,-1.9857,3.5342;2.435,-2.3734,-2.1412;-1.0431,3.798,0;2.435,-2.3734,2.1412;-.1498,-.0762,0;.7591,-4.6221,2.5339;2.0601,-.0651,3.4772;.1515,-1.9857,-3.5342;1.3149,3.5099,1.3156;.7591,-4.6221,-2.5339;4.6461,-.6651,-2.5005;-.9345,4.4377,2.7637;4.6461,-.6651,2.5005;-1.9206,.9798,2.3876;-1.9206,.9798,-2.3876;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24712052</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01370460</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">0.00348051</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">0.01370460</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00348051</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03181320</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">0.00835498</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="0.37728"
                                 y3="-3.039874"
                                 z3="-1.84397"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000222"
                                 y3="0.13831"
                                 z3="-5.39272"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.568288"
                                 y3="3.050364"
                                 z3="1.760118"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.001979"
                                 y3="-0.63074"
                                 z3="1.898418"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.063138"
                                 y3="-0.071148"
                                 z3="-3.656703"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.414769"
                                 y3="2.57201"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.063138"
                                 y3="-0.071148"
                                 z3="3.656703"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.814346"
                                 y3="3.624324"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.000222"
                                 y3="0.13831"
                                 z3="5.39272"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.37728"
                                 y3="-3.039874"
                                 z3="1.84397"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.001979"
                                 y3="-0.63074"
                                 z3="-1.898418"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.568288"
                                 y3="3.050364"
                                 z3="-1.760118"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.591158"
                                 y3="-0.685443"
                                 z3="-1.288557"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.625114"
                                 y3="-0.367982"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.204925"
                                 y3="1.475731"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.591158"
                                 y3="-0.685443"
                                 z3="1.288557"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.348361"
                                 y3="-3.133477"
                                 z3="1.568995"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.178388"
                                 y3="1.788033"
                                 z3="-3.025426"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.719314"
                                 y3="0.019672"
                                 z3="3.128293"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.883503"
                                 y3="1.286156"
                                 z3="-1.322818"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.131125"
                                 y3="2.030678"
                                 z3="-1.868615"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.307723"
                                 y3="-0.939481"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.131125"
                                 y3="2.030678"
                                 z3="1.868615"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.911809"
                                 y3="-3.283357"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.178388"
                                 y3="1.788033"
                                 z3="3.025426"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.348361"
                                 y3="-3.133477"
                                 z3="-1.568995"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.883503"
                                 y3="1.286156"
                                 z3="1.322818"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.719314"
                                 y3="0.019672"
                                 z3="-3.128293"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.062038"
                                 y3="-0.068486"
                                 z3="-3.47927"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.925476"
                                 y3="4.441179"
                                 z3="-2.762715"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.308929"
                                 y3="3.506157"
                                 z3="-1.313748"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.147053"
                                 y3="-1.986768"
                                 z3="3.538968"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.439374"
                                 y3="-2.375607"
                                 z3="-2.139463"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.060731"
                                 y3="3.782101"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.439374"
                                 y3="-2.375607"
                                 z3="2.139463"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.158573"
                                 y3="-0.082857"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.769538"
                                 y3="-4.608211"
                                 z3="2.53468"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.062038"
                                 y3="-0.068486"
                                 z3="3.47927"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.147053"
                                 y3="-1.986768"
                                 z3="-3.538968"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.308929"
                                 y3="3.506157"
                                 z3="1.313748"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.769538"
                                 y3="-4.608211"
                                 z3="-2.53468"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.645349"
                                 y3="-0.665092"
                                 z3="-2.503817"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.925476"
                                 y3="4.441179"
                                 z3="2.762715"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.645349"
                                 y3="-0.665092"
                                 z3="2.503817"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.923953"
                                 y3="0.984514"
                                 z3="2.408311"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.923953"
                                 y3="0.984514"
                                 z3="-2.408311"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3773,-3.0399,-1.844;.0002,.1383,-5.3927;-.5683,3.0504,1.7601;3.002,-.6307,1.8984;.0631,-.0711,-3.6567;2.4148,2.572,0;.0631,-.0711,3.6567;3.8143,3.6243,0;.0002,.1383,5.3927;.3773,-3.0399,1.844;3.002,-.6307,-1.8984;-.5683,3.0504,-1.7601;.5912,-.6854,-1.2886;-1.6251,-.368,0;.2049,1.4757,0;.5912,-.6854,1.2886;-1.3484,-3.1335,1.569;.1784,1.788,-3.0254;-1.7193,.0197,3.1283;2.8835,1.2862,-1.3228;-2.1311,2.0307,-1.8686;3.3077,-.9395,0;-2.1311,2.0307,1.8686;.9118,-3.2834,0;.1784,1.788,3.0254;-1.3484,-3.1335,-1.569;2.8835,1.2862,1.3228;-1.7193,.0197,-3.1283;2.062,-.0685,-3.4793;-.9255,4.4412,-2.7627;1.3089,3.5062,-1.3137;.1471,-1.9868,3.539;2.4394,-2.3756,-2.1395;-1.0607,3.7821,0;2.4394,-2.3756,2.1395;-.1586,-.0829,0;.7695,-4.6082,2.5347;2.062,-.0685,3.4793;.1471,-1.9868,-3.539;1.3089,3.5062,1.3137;.7695,-4.6082,-2.5347;4.6453,-.6651,-2.5038;-.9255,4.4412,2.7627;4.6453,-.6651,2.5038;-1.924,.9845,2.4083;-1.924,.9845,-2.4083;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24790093</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01298789</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">0.00323324</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">0.01298789</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323324</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00450415</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">0.00179182</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="0.375136"
                                 y3="-3.035371"
                                 z3="-1.844456"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.001435"
                                 y3="0.142055"
                                 z3="-5.393448"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.565943"
                                 y3="3.050824"
                                 z3="1.759414"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.000531"
                                 y3="-0.632827"
                                 z3="1.899542"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.062551"
                                 y3="-0.069966"
                                 z3="-3.657536"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.416342"
                                 y3="2.570735"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.062551"
                                 y3="-0.069966"
                                 z3="3.657536"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.818545"
                                 y3="3.620741"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.001435"
                                 y3="0.142055"
                                 z3="5.393448"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.375136"
                                 y3="-3.035371"
                                 z3="1.844456"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.000531"
                                 y3="-0.632827"
                                 z3="-1.899542"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.565943"
                                 y3="3.050824"
                                 z3="-1.759414"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.58922"
                                 y3="-0.688797"
                                 z3="-1.288201"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.626696"
                                 y3="-0.365851"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.205937"
                                 y3="1.474638"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.58922"
                                 y3="-0.688797"
                                 z3="1.288201"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.350174"
                                 y3="-3.136441"
                                 z3="1.568898"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.179921"
                                 y3="1.787643"
                                 z3="-3.028163"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.719288"
                                 y3="0.01753"
                                 z3="3.129119"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.880794"
                                 y3="1.286549"
                                 z3="-1.323065"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.128135"
                                 y3="2.02887"
                                 z3="-1.868654"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.30696"
                                 y3="-0.936603"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.128135"
                                 y3="2.02887"
                                 z3="1.868654"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.91192"
                                 y3="-3.280424"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.179921"
                                 y3="1.787643"
                                 z3="3.028163"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.350174"
                                 y3="-3.136441"
                                 z3="-1.568898"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.880794"
                                 y3="1.286549"
                                 z3="1.323065"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.719288"
                                 y3="0.01753"
                                 z3="-3.129119"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.061084"
                                 y3="-0.070125"
                                 z3="-3.479342"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.925557"
                                 y3="4.440484"
                                 z3="-2.762621"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.309003"
                                 y3="3.505986"
                                 z3="-1.313376"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.147629"
                                 y3="-1.988251"
                                 z3="3.540856"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.441773"
                                 y3="-2.376561"
                                 z3="-2.138909"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.062528"
                                 y3="3.781192"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.441773"
                                 y3="-2.376561"
                                 z3="2.138909"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.159485"
                                 y3="-0.082935"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.773477"
                                 y3="-4.604146"
                                 z3="2.53193"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.061084"
                                 y3="-0.070125"
                                 z3="3.479342"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.147629"
                                 y3="-1.988251"
                                 z3="-3.540856"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.309003"
                                 y3="3.505986"
                                 z3="1.313376"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.773477"
                                 y3="-4.604146"
                                 z3="-2.53193"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.645284"
                                 y3="-0.663043"
                                 z3="-2.503113"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.925557"
                                 y3="4.440484"
                                 z3="2.762621"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.645284"
                                 y3="-0.663043"
                                 z3="2.503113"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.925362"
                                 y3="0.985304"
                                 z3="2.406534"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.925362"
                                 y3="0.985304"
                                 z3="-2.406534"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3751,-3.0354,-1.8445;-.0014,.1421,-5.3934;-.5659,3.0508,1.7594;3.0005,-.6328,1.8995;.0626,-.07,-3.6575;2.4163,2.5707,0;.0626,-.07,3.6575;3.8185,3.6207,0;-.0014,.1421,5.3934;.3751,-3.0354,1.8445;3.0005,-.6328,-1.8995;-.5659,3.0508,-1.7594;.5892,-.6888,-1.2882;-1.6267,-.3659,0;.2059,1.4746,0;.5892,-.6888,1.2882;-1.3502,-3.1364,1.5689;.1799,1.7876,-3.0282;-1.7193,.0175,3.1291;2.8808,1.2865,-1.3231;-2.1281,2.0289,-1.8687;3.307,-.9366,0;-2.1281,2.0289,1.8687;.9119,-3.2804,0;.1799,1.7876,3.0282;-1.3502,-3.1364,-1.5689;2.8808,1.2865,1.3231;-1.7193,.0175,-3.1291;2.0611,-.0701,-3.4793;-.9256,4.4405,-2.7626;1.309,3.506,-1.3134;.1476,-1.9883,3.5409;2.4418,-2.3766,-2.1389;-1.0625,3.7812,0;2.4418,-2.3766,2.1389;-.1595,-.0829,0;.7735,-4.6041,2.5319;2.0611,-.0701,3.4793;.1476,-1.9883,-3.5409;1.309,3.506,1.3134;.7735,-4.6041,-2.5319;4.6453,-.663,-2.5031;-.9256,4.4405,2.7626;4.6453,-.663,2.5031;-1.9254,.9853,2.4065;-1.9254,.9853,-2.4065;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24823093</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01260960</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">0.00304188</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">0.01260960</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00304188</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04842658</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">0.01852513</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="0.344986"
                                 y3="-2.986946"
                                 z3="-1.849957"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.004528"
                                 y3="0.178646"
                                 z3="-5.408407"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.550186"
                                 y3="3.054089"
                                 z3="1.753039"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.994832"
                                 y3="-0.658949"
                                 z3="1.909216"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.066338"
                                 y3="-0.052342"
                                 z3="-3.673607"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.429448"
                                 y3="2.545935"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.066338"
                                 y3="-0.052342"
                                 z3="3.673607"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.844913"
                                 y3="3.585601"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.004528"
                                 y3="0.178646"
                                 z3="5.408407"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.344986"
                                 y3="-2.986946"
                                 z3="1.849957"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.994832"
                                 y3="-0.658949"
                                 z3="-1.909216"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.550186"
                                 y3="3.054089"
                                 z3="-1.753039"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.572894"
                                 y3="-0.724921"
                                 z3="-1.28753"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.63883"
                                 y3="-0.376238"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.20818"
                                 y3="1.453485"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.572894"
                                 y3="-0.724921"
                                 z3="1.28753"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.376768"
                                 y3="-3.158177"
                                 z3="1.583233"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.194811"
                                 y3="1.787893"
                                 z3="-3.052904"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.710289"
                                 y3="0.002051"
                                 z3="3.157291"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.8562"
                                 y3="1.28957"
                                 z3="-1.32603"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.106963"
                                 y3="2.0089"
                                 z3="-1.882671"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.305896"
                                 y3="-0.909951"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.106963"
                                 y3="2.0089"
                                 z3="1.882671"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.896208"
                                 y3="-3.241293"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.194811"
                                 y3="1.787893"
                                 z3="3.052904"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.376768"
                                 y3="-3.158177"
                                 z3="-1.583233"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.8562"
                                 y3="1.28957"
                                 z3="1.32603"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.710289"
                                 y3="0.002051"
                                 z3="-3.157291"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.06271"
                                 y3="-0.083757"
                                 z3="-3.476623"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.930736"
                                 y3="4.436302"
                                 z3="-2.756116"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.296946"
                                 y3="3.498109"
                                 z3="-1.305444"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.159715"
                                 y3="-1.993644"
                                 z3="3.558237"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.470087"
                                 y3="-2.389008"
                                 z3="-2.131739"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.091085"
                                 y3="3.763207"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.470087"
                                 y3="-2.389008"
                                 z3="2.131739"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.170129"
                                 y3="-0.094682"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.80382"
                                 y3="-4.55832"
                                 z3="2.502838"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.06271"
                                 y3="-0.083757"
                                 z3="3.476623"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.159715"
                                 y3="-1.993644"
                                 z3="-3.558237"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.296946"
                                 y3="3.498109"
                                 z3="1.305444"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.80382"
                                 y3="-4.55832"
                                 z3="-2.502838"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.650396"
                                 y3="-0.648389"
                                 z3="-2.494307"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.930736"
                                 y3="4.436302"
                                 z3="2.756116"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.650396"
                                 y3="-0.648389"
                                 z3="2.494307"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.939613"
                                 y3="1.006321"
                                 z3="2.410207"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.939613"
                                 y3="1.006321"
                                 z3="-2.410207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.345,-2.9869,-1.85;.0045,.1786,-5.4084;-.5502,3.0541,1.753;2.9948,-.6589,1.9092;.0663,-.0523,-3.6736;2.4294,2.5459,0;.0663,-.0523,3.6736;3.8449,3.5856,0;.0045,.1786,5.4084;.345,-2.9869,1.85;2.9948,-.6589,-1.9092;-.5502,3.0541,-1.753;.5729,-.7249,-1.2875;-1.6388,-.3762,0;.2082,1.4535,0;.5729,-.7249,1.2875;-1.3768,-3.1582,1.5832;.1948,1.7879,-3.0529;-1.7103,.0021,3.1573;2.8562,1.2896,-1.326;-2.107,2.0089,-1.8827;3.3059,-.91,0;-2.107,2.0089,1.8827;.8962,-3.2413,0;.1948,1.7879,3.0529;-1.3768,-3.1582,-1.5832;2.8562,1.2896,1.326;-1.7103,.0021,-3.1573;2.0627,-.0838,-3.4766;-.9307,4.4363,-2.7561;1.2969,3.4981,-1.3054;.1597,-1.9936,3.5582;2.4701,-2.389,-2.1317;-1.0911,3.7632,0;2.4701,-2.389,2.1317;-.1701,-.0947,0;.8038,-4.5583,2.5028;2.0627,-.0838,3.4766;.1597,-1.9936,-3.5582;1.2969,3.4981,1.3054;.8038,-4.5583,-2.5028;4.6504,-.6484,-2.4943;-.9307,4.4363,2.7561;4.6504,-.6484,2.4943;-1.9396,1.0063,2.4102;-1.9396,1.0063,-2.4102;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24996229</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01570585</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">0.00496005</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">0.01570585</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00496005</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01075313</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">0.00482766</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="0.338289"
                                 y3="-2.977196"
                                 z3="-1.850664"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000844"
                                 y3="0.182909"
                                 z3="-5.412236"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.550015"
                                 y3="3.056319"
                                 z3="1.749102"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.997697"
                                 y3="-0.666906"
                                 z3="1.910844"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.067416"
                                 y3="-0.047548"
                                 z3="-3.677222"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.432158"
                                 y3="2.538032"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.067416"
                                 y3="-0.047548"
                                 z3="3.677222"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.847462"
                                 y3="3.57881"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.000844"
                                 y3="0.182909"
                                 z3="5.412236"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.338289"
                                 y3="-2.977196"
                                 z3="1.850664"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.997697"
                                 y3="-0.666906"
                                 z3="-1.910844"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.550015"
                                 y3="3.056319"
                                 z3="-1.749102"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.5729"
                                 y3="-0.73286"
                                 z3="-1.28919"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.636717"
                                 y3="-0.386455"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.209658"
                                 y3="1.446918"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.5729"
                                 y3="-0.73286"
                                 z3="1.28919"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.383124"
                                 y3="-3.153595"
                                 z3="1.586905"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.198599"
                                 y3="1.790287"
                                 z3="-3.053039"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.703194"
                                 y3="-0.004517"
                                 z3="3.161392"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.851748"
                                 y3="1.290733"
                                 z3="-1.327144"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.105905"
                                 y3="2.0050"
                                 z3="-1.879681"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.30756"
                                 y3="-0.905491"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.105905"
                                 y3="2.0050"
                                 z3="1.879681"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.88993"
                                 y3="-3.232066"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.198599"
                                 y3="1.790287"
                                 z3="3.053039"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.383124"
                                 y3="-3.153595"
                                 z3="-1.586905"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.851748"
                                 y3="1.290733"
                                 z3="1.327144"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.703194"
                                 y3="-0.004517"
                                 z3="-3.161392"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.067431"
                                 y3="-0.086356"
                                 z3="-3.473821"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.938648"
                                 y3="4.435778"
                                 z3="-2.752118"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.290256"
                                 y3="3.499943"
                                 z3="-1.301744"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.169476"
                                 y3="-1.991341"
                                 z3="3.561068"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.480797"
                                 y3="-2.396071"
                                 z3="-2.12977"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.097252"
                                 y3="3.761094"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.480797"
                                 y3="-2.396071"
                                 z3="2.12977"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.169467"
                                 y3="-0.099738"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.798294"
                                 y3="-4.549885"
                                 z3="2.502268"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.067431"
                                 y3="-0.086356"
                                 z3="3.473821"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.169476"
                                 y3="-1.991341"
                                 z3="-3.561068"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.290256"
                                 y3="3.499943"
                                 z3="1.301744"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.798294"
                                 y3="-4.549885"
                                 z3="-2.502268"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.655118"
                                 y3="-0.648458"
                                 z3="-2.490766"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.938648"
                                 y3="4.435778"
                                 z3="2.752118"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.655118"
                                 y3="-0.648458"
                                 z3="2.490766"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.943637"
                                 y3="1.013673"
                                 z3="2.402299"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.943637"
                                 y3="1.013673"
                                 z3="-2.402299"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3383,-2.9772,-1.8507;.0008,.1829,-5.4122;-.55,3.0563,1.7491;2.9977,-.6669,1.9108;.0674,-.0475,-3.6772;2.4322,2.538,0;.0674,-.0475,3.6772;3.8475,3.5788,0;.0008,.1829,5.4122;.3383,-2.9772,1.8507;2.9977,-.6669,-1.9108;-.55,3.0563,-1.7491;.5729,-.7329,-1.2892;-1.6367,-.3865,0;.2097,1.4469,0;.5729,-.7329,1.2892;-1.3831,-3.1536,1.5869;.1986,1.7903,-3.053;-1.7032,-.0045,3.1614;2.8517,1.2907,-1.3271;-2.1059,2.005,-1.8797;3.3076,-.9055,0;-2.1059,2.005,1.8797;.8899,-3.2321,0;.1986,1.7903,3.053;-1.3831,-3.1536,-1.5869;2.8517,1.2907,1.3271;-1.7032,-.0045,-3.1614;2.0674,-.0864,-3.4738;-.9386,4.4358,-2.7521;1.2903,3.4999,-1.3017;.1695,-1.9913,3.5611;2.4808,-2.3961,-2.1298;-1.0973,3.7611,0;2.4808,-2.3961,2.1298;-.1695,-.0997,0;.7983,-4.5499,2.5023;2.0674,-.0864,3.4738;.1695,-1.9913,-3.5611;1.2903,3.4999,1.3017;.7983,-4.5499,-2.5023;4.6551,-.6485,-2.4908;-.9386,4.4358,2.7521;4.6551,-.6485,2.4908;-1.9436,1.0137,2.4023;-1.9436,1.0137,-2.4023;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.25070464</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01800022</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">0.00519230</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">0.01800022</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00519230</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11886225</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">0.04967999</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="0.271101"
                                 y3="-2.890109"
                                 z3="-1.863855"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.003952"
                                 y3="0.21566"
                                 z3="-5.452969"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.554069"
                                 y3="3.078377"
                                 z3="1.715809"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033882"
                                 y3="-0.749213"
                                 z3="1.919509"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.086355"
                                 y3="0.007313"
                                 z3="-3.713342"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.452572"
                                 y3="2.44445"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.086355"
                                 y3="0.007313"
                                 z3="3.713342"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.833646"
                                 y3="3.530991"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.003952"
                                 y3="0.21566"
                                 z3="5.452969"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.271101"
                                 y3="-2.890109"
                                 z3="1.863855"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033882"
                                 y3="-0.749213"
                                 z3="-1.919509"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.554069"
                                 y3="3.078377"
                                 z3="-1.715809"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.573148"
                                 y3="-0.810437"
                                 z3="-1.303353"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.622548"
                                 y3="-0.505317"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.212638"
                                 y3="1.36915"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.573148"
                                 y3="-0.810437"
                                 z3="1.303353"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.447538"
                                 y3="-3.098855"
                                 z3="1.643428"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.226623"
                                 y3="1.815533"
                                 z3="-3.043603"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.629291"
                                 y3="-0.062276"
                                 z3="3.22164"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.80845"
                                 y3="1.30133"
                                 z3="-1.343397"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.115853"
                                 y3="1.971241"
                                 z3="-1.885186"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.3229"
                                 y3="-0.878119"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.115853"
                                 y3="1.971241"
                                 z3="1.885186"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.81215"
                                 y3="-3.145298"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.226623"
                                 y3="1.815533"
                                 z3="3.043603"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.447538"
                                 y3="-3.098855"
                                 z3="-1.643428"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.80845"
                                 y3="1.30133"
                                 z3="1.343397"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.629291"
                                 y3="-0.062276"
                                 z3="-3.22164"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.128805"
                                 y3="-0.100844"
                                 z3="-3.439529"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.997027"
                                 y3="4.440517"
                                 z3="-2.711341"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.213981"
                                 y3="3.515388"
                                 z3="-1.257387"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.273727"
                                 y3="-1.95633"
                                 z3="3.584497"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.588938"
                                 y3="-2.474142"
                                 z3="-2.099902"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.171247"
                                 y3="3.723921"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.588938"
                                 y3="-2.474142"
                                 z3="2.099902"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.169845"
                                 y3="-0.170457"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.748664"
                                 y3="-4.467024"
                                 z3="2.512894"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.128805"
                                 y3="-0.100844"
                                 z3="3.439529"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.273727"
                                 y3="-1.95633"
                                 z3="-3.584497"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.213981"
                                 y3="3.515388"
                                 z3="1.257387"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.748664"
                                 y3="-4.467024"
                                 z3="-2.512894"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.702499"
                                 y3="-0.661787"
                                 z3="-2.452777"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.997027"
                                 y3="4.440517"
                                 z3="2.711341"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.702499"
                                 y3="-0.661787"
                                 z3="2.452777"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.995474"
                                 y3="1.11146"
                                 z3="2.352887"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.995474"
                                 y3="1.11146"
                                 z3="-2.352887"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)29-3(14,15)33-5(18,19)31-2(12,13,36-8(24,25)37-7(22,23,35-1)42-44(27,28)43-8)32-6(20,21)34-4(16,17,30-1)39-9(26,38-3,40-5)41-6/h14,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.2711,-2.8901,-1.8639;.004,.2157,-5.453;-.5541,3.0784,1.7158;3.0339,-.7492,1.9195;.0864,.0073,-3.7133;2.4526,2.4444,0;.0864,.0073,3.7133;3.8336,3.531,0;.004,.2157,5.453;.2711,-2.8901,1.8639;3.0339,-.7492,-1.9195;-.5541,3.0784,-1.7158;.5731,-.8104,-1.3034;-1.6225,-.5053,0;.2126,1.3692,0;.5731,-.8104,1.3034;-1.4475,-3.0989,1.6434;.2266,1.8155,-3.0436;-1.6293,-.0623,3.2216;2.8085,1.3013,-1.3434;-2.1159,1.9712,-1.8852;3.3229,-.8781,0;-2.1159,1.9712,1.8852;.8122,-3.1453,0;.2266,1.8155,3.0436;-1.4475,-3.0989,-1.6434;2.8085,1.3013,1.3434;-1.6293,-.0623,-3.2216;2.1288,-.1008,-3.4395;-.997,4.4405,-2.7113;1.214,3.5154,-1.2574;.2737,-1.9563,3.5845;2.5889,-2.4741,-2.0999;-1.1712,3.7239,0;2.5889,-2.4741,2.0999;-.1698,-.1705,0;.7487,-4.467,2.5129;2.1288,-.1008,3.4395;.2737,-1.9563,-3.5845;1.214,3.5154,1.2574;.7487,-4.467,-2.5129;4.7025,-.6618,-2.4528;-.997,4.4405,2.7113;4.7025,-.6618,2.4528;-1.9955,1.1115,2.3529;-1.9955,1.1115,-2.3529;/R:/0/N:5,7,12,11,3,4,1,10,6,2,28,9,19,21,30,33,42,23,43,35,44,26,41,17,37,8,14,15,18,29,25,38,34,22,39,32,24,31,20,40,27,13,16,36/E:(1,2)(3,5)(4,6)(7,8)(10,11,12,13)(14,18)(15,19)(16,17,20,21)(22,23,24,25)(27,28)(29,31)(30,32)(35,36)(38,40)(39,41)(42,43)/CRV:10.1,11.1,12.1,13.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,44.4</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">-14.24503566</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04941725</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">0.01292642</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">0.04941725</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01292642</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23936910</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">0.10341990</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="0.436232"
                                 y3="-3.117384"
                                 z3="-1.835625"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.049805"
                                 y3="0.064508"
                                 z3="-5.359303"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.565985"
                                 y3="3.063297"
                                 z3="1.76865"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.980881"
                                 y3="-0.584712"
                                 z3="1.883214"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.039507"
                                 y3="-0.120379"
                                 z3="-3.621753"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.405195"
                                 y3="2.628529"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.039507"
                                 y3="-0.120379"
                                 z3="3.621753"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.824323"
                                 y3="3.654922"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.049805"
                                 y3="0.064508"
                                 z3="5.359303"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.436232"
                                 y3="-3.117384"
                                 z3="1.835625"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.980881"
                                 y3="-0.584712"
                                 z3="-1.883214"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.565985"
                                 y3="3.063297"
                                 z3="-1.76865"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.598141"
                                 y3="-0.623491"
                                 z3="-1.282677"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.626786"
                                 y3="-0.265948"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.205343"
                                 y3="1.542341"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.598141"
                                 y3="-0.623491"
                                 z3="1.282677"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.291337"
                                 y3="-3.129266"
                                 z3="1.53173"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147867"
                                 y3="1.774614"
                                 z3="-2.999081"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.760599"
                                 y3="-0.013189"
                                 z3="3.064886"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.904144"
                                 y3="1.281837"
                                 z3="-1.332208"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.145572"
                                 y3="2.114152"
                                 z3="-1.81676"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.268013"
                                 y3="-0.954795"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.145572"
                                 y3="2.114152"
                                 z3="1.81676"/>
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                                 id="a24"
                                 x3="0.958874"
                                 y3="-3.357644"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.147867"
                                 y3="1.774614"
                                 z3="2.999081"/>
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                                 id="a26"
                                 x3="-1.291337"
                                 y3="-3.129266"
                                 z3="-1.53173"/>
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                                 id="a27"
                                 x3="2.904144"
                                 y3="1.281837"
                                 z3="1.332208"/>
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                                 id="a28"
                                 x3="-1.760599"
                                 y3="-0.013189"
                                 z3="-3.064886"/>
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                                 id="a29"
                                 x3="2.030582"
                                 y3="-0.058533"
                                 z3="-3.489943"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.913049"
                                 y3="4.45971"
                                 z3="-2.774937"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.361594"
                                 y3="3.523765"
                                 z3="-1.330769"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.127701"
                                 y3="-2.009497"
                                 z3="3.51305"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.376988"
                                 y3="-2.352632"
                                 z3="-2.128457"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.99133"
                                 y3="3.845249"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.376988"
                                 y3="-2.352632"
                                 z3="2.128457"/>
                           <atom elementType="P"
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                                 x3="-0.150812"
                                 y3="-0.021651"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.789311"
                                 y3="-4.692339"
                                 z3="2.522917"/>
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                                 id="a38"
                                 x3="2.030582"
                                 y3="-0.058533"
                                 z3="3.489943"/>
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                                 id="a39"
                                 x3="0.127701"
                                 y3="-2.009497"
                                 z3="-3.51305"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.361594"
                                 y3="3.523765"
                                 z3="1.330769"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.789311"
                                 y3="-4.692339"
                                 z3="-2.522917"/>
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                                 id="a42"
                                 x3="4.619579"
                                 y3="-0.664324"
                                 z3="-2.500345"/>
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                                 id="a43"
                                 x3="-0.913049"
                                 y3="4.45971"
                                 z3="2.774937"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.619579"
                                 y3="-0.664324"
                                 z3="2.500345"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.876579"
                                 y3="0.918825"
                                 z3="2.393078"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.876579"
                                 y3="0.918825"
                                 z3="-2.393078"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,20H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;6;10;11;12;5;7;13,14,15,16,36;19;28;2;8;9;17;18;20;21;22;23;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOO1OO1OOO1OOOO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19;s28;/rC:.4362,-3.1174,-1.8356;-.0498,.0645,-5.3593;-.566,3.0633,1.7687;2.9809,-.5847,1.8832;.0395,-.1204,-3.6218;2.4052,2.6285,0;.0395,-.1204,3.6218;3.8243,3.6549,0;-.0498,.0645,5.3593;.4362,-3.1174,1.8356;2.9809,-.5847,-1.8832;-.566,3.0633,-1.7687;.5981,-.6235,-1.2827;-1.6268,-.2659,0;.2053,1.5423,0;.5981,-.6235,1.2827;-1.2913,-3.1293,1.5317;.1479,1.7746,-2.9991;-1.7606,-.0132,3.0649;2.9041,1.2818,-1.3322;-2.1456,2.1142,-1.8168;3.268,-.9548,0;-2.1456,2.1142,1.8168;.9589,-3.3576,0;.1479,1.7746,2.9991;-1.2913,-3.1293,-1.5317;2.9041,1.2818,1.3322;-1.7606,-.0132,-3.0649;2.0306,-.0585,-3.4899;-.913,4.4597,-2.7749;1.3616,3.5238,-1.3308;.1277,-2.0095,3.513;2.377,-2.3526,-2.1285;-.9913,3.8452,0;2.377,-2.3526,2.1285;-.1508,-.0217,0;.7893,-4.6923,2.5229;2.0306,-.0585,3.4899;.1277,-2.0095,-3.513;1.3616,3.5238,1.3308;.7893,-4.6923,-2.5229;4.6196,-.6643,-2.5003;-.913,4.4597,2.7749;4.6196,-.6643,2.5003;-1.8766,.9188,2.3931;-1.8766,.9188,-2.3931;/R:/0/N:5,1,12,3,10,7,11,6,4,28,2,26,41,21,30,23,43,17,37,19,9,42,8,44,39,34,32,18,24,25,29,33,31,40,35,38,20,22,27;13,14,15,16,36/E:(1,6)(2,5)(3,4)(7,9)(10,20)(11,21)(12,13,18,19)(14,15,16,17)(22,24)(25,27)(28,30)(31,36)(32,35)(33,34)(37,39);(1,2,3,4)/CRV:11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.23953001</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03182337</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">0.00841240</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">0.03182337</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00841240</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05125869</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">0.01885515</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="0.408652"
                                 y3="-3.078495"
                                 z3="-1.841806"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.07113"
                                 y3="0.115691"
                                 z3="-5.365323"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.562392"
                                 y3="3.058904"
                                 z3="1.760222"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.98577"
                                 y3="-0.61094"
                                 z3="1.897364"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.041444"
                                 y3="-0.09792"
                                 z3="-3.632795"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.418832"
                                 y3="2.613762"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.041444"
                                 y3="-0.09792"
                                 z3="3.632795"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.848883"
                                 y3="3.626445"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.07113"
                                 y3="0.115691"
                                 z3="5.365323"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.408652"
                                 y3="-3.078495"
                                 z3="1.841806"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.98577"
                                 y3="-0.61094"
                                 z3="-1.897364"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.562392"
                                 y3="3.058904"
                                 z3="-1.760222"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.59208"
                                 y3="-0.653955"
                                 z3="-1.279924"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.631473"
                                 y3="-0.288915"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.216528"
                                 y3="1.518074"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.59208"
                                 y3="-0.653955"
                                 z3="1.279924"/>
                           <atom elementType="O"
                                 id="a17"
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                                 y3="-3.144085"
                                 z3="1.547604"/>
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                                 y3="1.779903"
                                 z3="-3.019209"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.737017"
                                 y3="0.012814"
                                 z3="3.041059"/>
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                                 id="a20"
                                 x3="2.885638"
                                 y3="1.288328"
                                 z3="-1.33108"/>
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                                 id="a21"
                                 x3="-2.127181"
                                 y3="2.064322"
                                 z3="-1.811294"/>
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                                 id="a22"
                                 x3="3.272553"
                                 y3="-0.916573"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.127181"
                                 y3="2.064322"
                                 z3="1.811294"/>
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                                 id="a24"
                                 x3="0.953831"
                                 y3="-3.330794"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.172324"
                                 y3="1.779903"
                                 z3="3.019209"/>
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                                 id="a26"
                                 x3="-1.317448"
                                 y3="-3.144085"
                                 z3="-1.547604"/>
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                                 x3="2.885638"
                                 y3="1.288328"
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                                 x3="-1.737017"
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                                 x3="2.034089"
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                                 x3="-0.927884"
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                                 x3="1.343084"
                                 y3="3.520975"
                                 z3="-1.323622"/>
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                                 id="a32"
                                 x3="0.141398"
                                 y3="-2.00858"
                                 z3="3.535123"/>
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                                 id="a33"
                                 x3="2.414488"
                                 y3="-2.368961"
                                 z3="-2.136739"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.018019"
                                 y3="3.830331"
                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.414488"
                                 y3="-2.368961"
                                 z3="2.136739"/>
                           <atom elementType="P"
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                                 x3="-0.156953"
                                 y3="-0.037345"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.786573"
                                 y3="-4.653387"
                                 z3="2.523283"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.034089"
                                 y3="-0.076794"
                                 z3="3.483604"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.141398"
                                 y3="-2.00858"
                                 z3="-3.535123"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.343084"
                                 y3="3.520975"
                                 z3="1.323622"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.786573"
                                 y3="-4.653387"
                                 z3="-2.523283"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.630452"
                                 y3="-0.660205"
                                 z3="-2.504138"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.927884"
                                 y3="4.44433"
                                 z3="2.771906"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.630452"
                                 y3="-0.660205"
                                 z3="2.504138"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.889023"
                                 y3="0.931024"
                                 z3="2.37421"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.889023"
                                 y3="0.931024"
                                 z3="-2.37421"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.4087,-3.0785,-1.8418;-.0711,.1157,-5.3653;-.5624,3.0589,1.7602;2.9858,-.6109,1.8974;.0414,-.0979,-3.6328;2.4188,2.6138,0;.0414,-.0979,3.6328;3.8489,3.6264,0;-.0711,.1157,5.3653;.4087,-3.0785,1.8418;2.9858,-.6109,-1.8974;-.5624,3.0589,-1.7602;.5921,-.654,-1.2799;-1.6315,-.2889,0;.2165,1.5181,0;.5921,-.654,1.2799;-1.3174,-3.1441,1.5476;.1723,1.7799,-3.0192;-1.737,.0128,3.0411;2.8856,1.2883,-1.3311;-2.1272,2.0643,-1.8113;3.2726,-.9166,0;-2.1272,2.0643,1.8113;.9538,-3.3308,0;.1723,1.7799,3.0192;-1.3174,-3.1441,-1.5476;2.8856,1.2883,1.3311;-1.737,.0128,-3.0411;2.0341,-.0768,-3.4836;-.9279,4.4443,-2.7719;1.3431,3.521,-1.3236;.1414,-2.0086,3.5351;2.4145,-2.369,-2.1367;-1.018,3.8303,0;2.4145,-2.369,2.1367;-.157,-.0373,0;.7866,-4.6534,2.5233;2.0341,-.0768,3.4836;.1414,-2.0086,-3.5351;1.3431,3.521,1.3236;.7866,-4.6534,-2.5233;4.6305,-.6602,-2.5041;-.9279,4.4443,2.7719;4.6305,-.6602,2.5041;-1.889,.931,2.3742;-1.889,.931,-2.3742;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24450163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01660767</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">0.00502008</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">0.01660767</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00502008</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09135706</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">0.03417063</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="0.354871"
                                 y3="-3.004067"
                                 z3="-1.849919"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.030942"
                                 y3="0.164105"
                                 z3="-5.402103"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.561823"
                                 y3="3.063865"
                                 z3="1.744013"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.005604"
                                 y3="-0.660502"
                                 z3="1.906456"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.063897"
                                 y3="-0.056669"
                                 z3="-3.667829"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.434939"
                                 y3="2.560383"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.063897"
                                 y3="-0.056669"
                                 z3="3.667829"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.846872"
                                 y3="3.600459"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.030942"
                                 y3="0.164105"
                                 z3="5.402103"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.354871"
                                 y3="-3.004067"
                                 z3="1.849919"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.005604"
                                 y3="-0.660502"
                                 z3="-1.906456"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.561823"
                                 y3="3.063865"
                                 z3="-1.744013"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.589293"
                                 y3="-0.706008"
                                 z3="-1.289131"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.619969"
                                 y3="-0.380272"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.21363"
                                 y3="1.466818"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.589293"
                                 y3="-0.706008"
                                 z3="1.289131"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.371684"
                                 y3="-3.118392"
                                 z3="1.588195"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.194198"
                                 y3="1.793252"
                                 z3="-3.035049"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.699672"
                                 y3="-0.005781"
                                 z3="3.119194"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.861522"
                                 y3="1.297088"
                                 z3="-1.337718"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.120377"
                                 y3="2.024014"
                                 z3="-1.841246"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.288987"
                                 y3="-0.883586"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.120377"
                                 y3="2.024014"
                                 z3="1.841246"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.887654"
                                 y3="-3.262678"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.194198"
                                 y3="1.793252"
                                 z3="3.035049"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.371684"
                                 y3="-3.118392"
                                 z3="-1.588195"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.861522"
                                 y3="1.297088"
                                 z3="1.337718"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.699672"
                                 y3="-0.005781"
                                 z3="-3.119194"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.064175"
                                 y3="-0.095572"
                                 z3="-3.467051"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.949109"
                                 y3="4.441804"
                                 z3="-2.753221"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.290345"
                                 y3="3.518093"
                                 z3="-1.298533"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.182312"
                                 y3="-1.988894"
                                 z3="3.559203"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.48119"
                                 y3="-2.405928"
                                 z3="-2.128008"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.083306"
                                 y3="3.788189"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.48119"
                                 y3="-2.405928"
                                 z3="2.128008"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.157183"
                                 y3="-0.082698"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.761915"
                                 y3="-4.579055"
                                 z3="2.526795"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.064175"
                                 y3="-0.095572"
                                 z3="3.467051"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.182312"
                                 y3="-1.988894"
                                 z3="-3.559203"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.290345"
                                 y3="3.518093"
                                 z3="1.298533"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.761915"
                                 y3="-4.579055"
                                 z3="-2.526795"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.656292"
                                 y3="-0.66642"
                                 z3="-2.497998"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.949109"
                                 y3="4.441804"
                                 z3="2.753221"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.656292"
                                 y3="-0.66642"
                                 z3="2.497998"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.921812"
                                 y3="0.952222"
                                 z3="2.348974"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.921812"
                                 y3="0.952222"
                                 z3="-2.348974"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3549,-3.0041,-1.8499;-.0309,.1641,-5.4021;-.5618,3.0639,1.744;3.0056,-.6605,1.9065;.0639,-.0567,-3.6678;2.4349,2.5604,0;.0639,-.0567,3.6678;3.8469,3.6005,0;-.0309,.1641,5.4021;.3549,-3.0041,1.8499;3.0056,-.6605,-1.9065;-.5618,3.0639,-1.744;.5893,-.706,-1.2891;-1.62,-.3803,0;.2136,1.4668,0;.5893,-.706,1.2891;-1.3717,-3.1184,1.5882;.1942,1.7933,-3.035;-1.6997,-.0058,3.1192;2.8615,1.2971,-1.3377;-2.1204,2.024,-1.8412;3.289,-.8836,0;-2.1204,2.024,1.8412;.8877,-3.2627,0;.1942,1.7933,3.035;-1.3717,-3.1184,-1.5882;2.8615,1.2971,1.3377;-1.6997,-.0058,-3.1192;2.0642,-.0956,-3.4671;-.9491,4.4418,-2.7532;1.2903,3.5181,-1.2985;.1823,-1.9889,3.5592;2.4812,-2.4059,-2.128;-1.0833,3.7882,0;2.4812,-2.4059,2.128;-.1572,-.0827,0;.7619,-4.5791,2.5268;2.0642,-.0956,3.4671;.1823,-1.9889,-3.5592;1.2903,3.5181,1.2985;.7619,-4.5791,-2.5268;4.6563,-.6664,-2.498;-.9491,4.4418,2.7532;4.6563,-.6664,2.498;-1.9218,.9522,2.349;-1.9218,.9522,-2.349;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24855938</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02146099</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">0.00459027</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">0.02146099</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459027</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30185159</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">0.10034323</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="0.338639"
                                 y3="-2.865039"
                                 z3="-1.777465"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.099003"
                                 y3="0.110745"
                                 z3="-5.165821"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.509033"
                                 y3="2.963909"
                                 z3="1.683098"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.914644"
                                 y3="-0.623238"
                                 z3="1.831764"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.027458"
                                 y3="-0.068761"
                                 z3="-3.543065"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.452115"
                                 y3="2.475923"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.027458"
                                 y3="-0.068761"
                                 z3="3.543065"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.861151"
                                 y3="3.479676"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.099003"
                                 y3="0.110745"
                                 z3="5.165821"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.338639"
                                 y3="-2.865039"
                                 z3="1.777465"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.914644"
                                 y3="-0.623238"
                                 z3="-1.831764"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.509033"
                                 y3="2.963909"
                                 z3="-1.683098"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.596355"
                                 y3="-0.682808"
                                 z3="-1.216268"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.41596"
                                 y3="-0.360265"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.268667"
                                 y3="1.409739"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.596355"
                                 y3="-0.682808"
                                 z3="1.216268"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.343498"
                                 y3="-2.958984"
                                 z3="1.530719"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.181372"
                                 y3="1.718662"
                                 z3="-2.936887"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.686401"
                                 y3="-0.087469"
                                 z3="2.958487"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.804275"
                                 y3="1.290167"
                                 z3="-1.289675"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.013199"
                                 y3="1.879454"
                                 z3="-1.747609"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.151144"
                                 y3="-0.783058"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.013199"
                                 y3="1.879454"
                                 z3="1.747609"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.878024"
                                 y3="-3.123853"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.181372"
                                 y3="1.718662"
                                 z3="2.936887"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.343498"
                                 y3="-2.958984"
                                 z3="-1.530719"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.804275"
                                 y3="1.290167"
                                 z3="1.289675"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.686401"
                                 y3="-0.087469"
                                 z3="-2.958487"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="1.961589"
                                 y3="-0.082751"
                                 z3="-3.330788"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.868491"
                                 y3="4.326991"
                                 z3="-2.61798"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.291135"
                                 y3="3.401576"
                                 z3="-1.252775"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.162498"
                                 y3="-1.896174"
                                 z3="3.399558"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.427024"
                                 y3="-2.296424"
                                 z3="-2.043223"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.012996"
                                 y3="3.627875"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.427024"
                                 y3="-2.296424"
                                 z3="2.043223"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.065083"
                                 y3="-0.083931"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.747481"
                                 y3="-4.342939"
                                 z3="2.470239"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="1.961589"
                                 y3="-0.082751"
                                 z3="3.330788"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.162498"
                                 y3="-1.896174"
                                 z3="-3.399558"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.291135"
                                 y3="3.401576"
                                 z3="1.252775"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.747481"
                                 y3="-4.342939"
                                 z3="-2.470239"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.603596"
                                 y3="-0.607942"
                                 z3="-2.247467"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.868491"
                                 y3="4.326991"
                                 z3="2.61798"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.603596"
                                 y3="-0.607942"
                                 z3="2.247467"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.838962"
                                 y3="0.870435"
                                 z3="2.198871"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.838962"
                                 y3="0.870435"
                                 z3="-2.198871"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;6*+1;3*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O34P/c10-1-23-2(11)27-3(12,24-1)29-7(16)32-5(14,26-1,38-46-40-7)30-4(13,25-1)31-6(15,28-2,39-45-37-4)35-8(17,18,33-2)41-9(19,20,34-3,36-7)43-44(21,22)42-8">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;6;11;1;3;5;7;10;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3386,-2.865,-1.7775;-.099,.1107,-5.1658;-.509,2.9639,1.6831;2.9146,-.6232,1.8318;.0275,-.0688,-3.5431;2.4521,2.4759,0;.0275,-.0688,3.5431;3.8612,3.4797,0;-.099,.1107,5.1658;.3386,-2.865,1.7775;2.9146,-.6232,-1.8318;-.509,2.9639,-1.6831;.5964,-.6828,-1.2163;-1.416,-.3603,0;.2687,1.4097,0;.5964,-.6828,1.2163;-1.3435,-2.959,1.5307;.1814,1.7187,-2.9369;-1.6864,-.0875,2.9585;2.8043,1.2902,-1.2897;-2.0132,1.8795,-1.7476;3.1511,-.7831,0;-2.0132,1.8795,1.7476;.878,-3.1239,0;.1814,1.7187,2.9369;-1.3435,-2.959,-1.5307;2.8043,1.2902,1.2897;-1.6864,-.0875,-2.9585;1.9616,-.0828,-3.3308;-.8685,4.327,-2.618;1.2911,3.4016,-1.2528;.1625,-1.8962,3.3996;2.427,-2.2964,-2.0432;-1.013,3.6279,0;2.427,-2.2964,2.0432;-.0651,-.0839,0;.7475,-4.3429,2.4702;1.9616,-.0828,3.3308;.1625,-1.8962,-3.3996;1.2911,3.4016,1.2528;.7475,-4.3429,-2.4702;4.6036,-.6079,-2.2475;-.8685,4.327,2.618;4.6036,-.6079,2.2475;-1.839,.8704,2.1989;-1.839,.8704,-2.1989;/R:/0/N:6,4,11,3,12,7,5,10,1,8,44,42,43,30,9,2,17,37,26,41,14,15,27,20,40,31,22,38,29,34,25,18,35,33,32,39,23,21,19,28,24,16,13,36,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(45,46)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,44.4,45.2,46.2</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">-14.05457035</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.34938679</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">0.06502434</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">0.34938679</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06502434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08707301</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">0.02540242</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="0.341845"
                                 y3="-2.891886"
                                 z3="-1.801656"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.097144"
                                 y3="0.1192"
                                 z3="-5.252891"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.514311"
                                 y3="2.990841"
                                 z3="1.693067"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.933568"
                                 y3="-0.632409"
                                 z3="1.858356"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.032749"
                                 y3="-0.070485"
                                 z3="-3.576273"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.454563"
                                 y3="2.501806"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.032749"
                                 y3="-0.070485"
                                 z3="3.576273"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.872226"
                                 y3="3.514386"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.097144"
                                 y3="0.1192"
                                 z3="5.252891"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.341845"
                                 y3="-2.891886"
                                 z3="1.801656"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.933568"
                                 y3="-0.632409"
                                 z3="-1.858356"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.514311"
                                 y3="2.990841"
                                 z3="-1.693067"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.602778"
                                 y3="-0.693503"
                                 z3="-1.244936"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.496686"
                                 y3="-0.367956"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.2648"
                                 y3="1.433273"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.602778"
                                 y3="-0.693503"
                                 z3="1.244936"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.361946"
                                 y3="-2.988387"
                                 z3="1.550136"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.185758"
                                 y3="1.733031"
                                 z3="-2.96162"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.696058"
                                 y3="-0.085501"
                                 z3="2.988988"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.816253"
                                 y3="1.297844"
                                 z3="-1.310258"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.03062"
                                 y3="1.903285"
                                 z3="-1.762693"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.175547"
                                 y3="-0.796705"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.03062"
                                 y3="1.903285"
                                 z3="1.762693"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.884788"
                                 y3="-3.153465"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.185758"
                                 y3="1.733031"
                                 z3="2.96162"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.361946"
                                 y3="-2.988387"
                                 z3="-1.550136"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.816253"
                                 y3="1.297844"
                                 z3="1.310258"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.696058"
                                 y3="-0.085501"
                                 z3="-2.988988"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="1.982989"
                                 y3="-0.084777"
                                 z3="-3.368982"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.880567"
                                 y3="4.372145"
                                 z3="-2.647423"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.29345"
                                 y3="3.434459"
                                 z3="-1.261758"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.166381"
                                 y3="-1.923456"
                                 z3="3.442443"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.441079"
                                 y3="-2.328833"
                                 z3="-2.071503"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.027333"
                                 y3="3.666458"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.441079"
                                 y3="-2.328833"
                                 z3="2.071503"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.077958"
                                 y3="-0.080708"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.755887"
                                 y3="-4.405904"
                                 z3="2.501525"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="1.982989"
                                 y3="-0.084777"
                                 z3="3.368982"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.166381"
                                 y3="-1.923456"
                                 z3="-3.442443"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.29345"
                                 y3="3.434459"
                                 z3="1.261758"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.755887"
                                 y3="-4.405904"
                                 z3="-2.501525"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.625378"
                                 y3="-0.61374"
                                 z3="-2.295822"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.880567"
                                 y3="4.372145"
                                 z3="2.647423"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.625378"
                                 y3="-0.61374"
                                 z3="2.295822"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.866437"
                                 y3="0.879992"
                                 z3="2.219207"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.866437"
                                 y3="0.879992"
                                 z3="-2.219207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;6*+1;3*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O34P/c10-1-23-2(11)27-3(12,24-1)29-7(16)32-5(14,26-1,38-46-40-7)30-4(13,25-1)31-6(15,28-2,39-45-37-4)35-8(17,18,33-2)41-9(19,20,34-3,36-7)43-44(21,22)42-8">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;6;11;1;3;5;7;10;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3418,-2.8919,-1.8017;-.0971,.1192,-5.2529;-.5143,2.9908,1.6931;2.9336,-.6324,1.8584;.0327,-.0705,-3.5763;2.4546,2.5018,0;.0327,-.0705,3.5763;3.8722,3.5144,0;-.0971,.1192,5.2529;.3418,-2.8919,1.8017;2.9336,-.6324,-1.8584;-.5143,2.9908,-1.6931;.6028,-.6935,-1.2449;-1.4967,-.368,0;.2648,1.4333,0;.6028,-.6935,1.2449;-1.3619,-2.9884,1.5501;.1858,1.733,-2.9616;-1.6961,-.0855,2.989;2.8163,1.2978,-1.3103;-2.0306,1.9033,-1.7627;3.1755,-.7967,0;-2.0306,1.9033,1.7627;.8848,-3.1535,0;.1858,1.733,2.9616;-1.3619,-2.9884,-1.5501;2.8163,1.2978,1.3103;-1.6961,-.0855,-2.989;1.983,-.0848,-3.369;-.8806,4.3721,-2.6474;1.2934,3.4345,-1.2618;.1664,-1.9235,3.4424;2.4411,-2.3288,-2.0715;-1.0273,3.6665,0;2.4411,-2.3288,2.0715;-.078,-.0807,0;.7559,-4.4059,2.5015;1.983,-.0848,3.369;.1664,-1.9235,-3.4424;1.2934,3.4345,1.2618;.7559,-4.4059,-2.5015;4.6254,-.6137,-2.2958;-.8806,4.3721,2.6474;4.6254,-.6137,2.2958;-1.8664,.88,2.2192;-1.8664,.88,-2.2192;/R:/0/N:6,4,11,3,12,7,5,10,1,8,44,42,43,30,9,2,17,37,26,41,14,15,27,20,40,31,22,38,29,34,25,18,35,33,32,39,23,21,19,28,24,16,13,36,45,46/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(45,46)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,44.4,45.2,46.2</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">-14.16665111</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11667809</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">0.03117868</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">0.11667809</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03117868</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11611701</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">0.05209510</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="0.333234"
                                 y3="-2.954849"
                                 z3="-1.840946"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.05188"
                                 y3="0.135989"
                                 z3="-5.368997"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.546956"
                                 y3="3.047653"
                                 z3="1.720409"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.985397"
                                 y3="-0.66324"
                                 z3="1.898782"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.056985"
                                 y3="-0.066214"
                                 z3="-3.648908"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.447912"
                                 y3="2.53907"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.056985"
                                 y3="-0.066214"
                                 z3="3.648908"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.868072"
                                 y3="3.585647"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.05188"
                                 y3="0.135989"
                                 z3="5.368997"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.333234"
                                 y3="-2.954849"
                                 z3="1.840946"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.985397"
                                 y3="-0.66324"
                                 z3="-1.898782"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.546956"
                                 y3="3.047653"
                                 z3="-1.720409"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.602907"
                                 y3="-0.718494"
                                 z3="-1.286471"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.553897"
                                 y3="-0.390914"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.234589"
                                 y3="1.458179"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.602907"
                                 y3="-0.718494"
                                 z3="1.286471"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.394031"
                                 y3="-3.071764"
                                 z3="1.594068"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.194966"
                                 y3="1.772396"
                                 z3="-3.011741"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.693194"
                                 y3="-0.047139"
                                 z3="3.086343"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.842191"
                                 y3="1.311463"
                                 z3="-1.338877"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.090254"
                                 y3="1.966315"
                                 z3="-1.82198"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.256899"
                                 y3="-0.850828"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.090254"
                                 y3="1.966315"
                                 z3="1.82198"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.866142"
                                 y3="-3.212589"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.194966"
                                 y3="1.772396"
                                 z3="3.011741"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.394031"
                                 y3="-3.071764"
                                 z3="-1.594068"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.842191"
                                 y3="1.311463"
                                 z3="1.338877"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.693194"
                                 y3="-0.047139"
                                 z3="-3.086343"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.049253"
                                 y3="-0.090556"
                                 z3="-3.444417"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.932822"
                                 y3="4.439374"
                                 z3="-2.715832"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.278997"
                                 y3="3.504329"
                                 z3="-1.284489"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.187257"
                                 y3="-1.970038"
                                 z3="3.530613"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.48144"
                                 y3="-2.399853"
                                 z3="-2.114513"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.08863"
                                 y3="3.744411"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.48144"
                                 y3="-2.399853"
                                 z3="2.114513"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.129726"
                                 y3="-0.093153"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.745651"
                                 y3="-4.519711"
                                 z3="2.533053"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.049253"
                                 y3="-0.090556"
                                 z3="3.444417"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.187257"
                                 y3="-1.970038"
                                 z3="-3.530613"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.278997"
                                 y3="3.504329"
                                 z3="1.284489"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.745651"
                                 y3="-4.519711"
                                 z3="-2.533053"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.672803"
                                 y3="-0.644185"
                                 z3="-2.410982"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.932822"
                                 y3="4.439374"
                                 z3="2.715832"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.672803"
                                 y3="-0.644185"
                                 z3="2.410982"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.916616"
                                 y3="0.949073"
                                 z3="2.298524"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.916616"
                                 y3="0.949073"
                                 z3="-2.298524"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3332,-2.9548,-1.8409;-.0519,.136,-5.369;-.547,3.0477,1.7204;2.9854,-.6632,1.8988;.057,-.0662,-3.6489;2.4479,2.5391,0;.057,-.0662,3.6489;3.8681,3.5856,0;-.0519,.136,5.369;.3332,-2.9548,1.8409;2.9854,-.6632,-1.8988;-.547,3.0477,-1.7204;.6029,-.7185,-1.2865;-1.5539,-.3909,0;.2346,1.4582,0;.6029,-.7185,1.2865;-1.394,-3.0718,1.5941;.195,1.7724,-3.0117;-1.6932,-.0471,3.0863;2.8422,1.3115,-1.3389;-2.0903,1.9663,-1.822;3.2569,-.8508,0;-2.0903,1.9663,1.822;.8661,-3.2126,0;.195,1.7724,3.0117;-1.394,-3.0718,-1.5941;2.8422,1.3115,1.3389;-1.6932,-.0471,-3.0863;2.0493,-.0906,-3.4444;-.9328,4.4394,-2.7158;1.279,3.5043,-1.2845;.1873,-1.97,3.5306;2.4814,-2.3999,-2.1145;-1.0886,3.7444,0;2.4814,-2.3999,2.1145;-.1297,-.0932,0;.7457,-4.5197,2.5331;2.0493,-.0906,3.4444;.1873,-1.97,-3.5306;1.279,3.5043,1.2845;.7457,-4.5197,-2.5331;4.6728,-.6442,-2.411;-.9328,4.4394,2.7158;4.6728,-.6442,2.411;-1.9166,.9491,2.2985;-1.9166,.9491,-2.2985;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24278022</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08717114</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">0.01275781</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">0.08717114</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01275781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09116533</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">0.03914732</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="0.29128"
                                 y3="-2.920385"
                                 z3="-1.860384"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.006084"
                                 y3="0.212556"
                                 z3="-5.432016"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.557903"
                                 y3="3.063923"
                                 z3="1.72582"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.021749"
                                 y3="-0.718899"
                                 z3="1.915537"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.083978"
                                 y3="-0.012615"
                                 z3="-3.697882"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.455203"
                                 y3="2.48711"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.083978"
                                 y3="-0.012615"
                                 z3="3.697882"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.843809"
                                 y3="3.565515"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.006084"
                                 y3="0.212556"
                                 z3="5.432016"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.29128"
                                 y3="-2.920385"
                                 z3="1.860384"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.021749"
                                 y3="-0.718899"
                                 z3="-1.915537"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.557903"
                                 y3="3.063923"
                                 z3="-1.72582"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.583807"
                                 y3="-0.772905"
                                 z3="-1.295956"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.614396"
                                 y3="-0.460955"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.212729"
                                 y3="1.400515"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.583807"
                                 y3="-0.772905"
                                 z3="1.295956"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.433563"
                                 y3="-3.099506"
                                 z3="1.64839"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.214545"
                                 y3="1.80208"
                                 z3="-3.043388"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.656901"
                                 y3="-0.034084"
                                 z3="3.172588"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.827796"
                                 y3="1.307107"
                                 z3="-1.346471"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.113642"
                                 y3="1.97029"
                                 z3="-1.888484"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.27974"
                                 y3="-0.849117"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.113642"
                                 y3="1.97029"
                                 z3="1.888484"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.82244"
                                 y3="-3.178036"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.214545"
                                 y3="1.80208"
                                 z3="3.043388"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.433563"
                                 y3="-3.099506"
                                 z3="-1.64839"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.827796"
                                 y3="1.307107"
                                 z3="1.346471"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.656901"
                                 y3="-0.034084"
                                 z3="-3.172588"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.098385"
                                 y3="-0.101977"
                                 z3="-3.443704"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.96286"
                                 y3="4.441904"
                                 z3="-2.724575"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.231128"
                                 y3="3.503603"
                                 z3="-1.265502"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.234048"
                                 y3="-1.962816"
                                 z3="3.577492"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.551954"
                                 y3="-2.447943"
                                 z3="-2.112601"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.155366"
                                 y3="3.72378"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.551954"
                                 y3="-2.447943"
                                 z3="2.112601"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.162349"
                                 y3="-0.14212"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.75992"
                                 y3="-4.49553"
                                 z3="2.510319"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.098385"
                                 y3="-0.101977"
                                 z3="3.443704"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.234048"
                                 y3="-1.962816"
                                 z3="-3.577492"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.231128"
                                 y3="3.503603"
                                 z3="1.265502"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.75992"
                                 y3="-4.49553"
                                 z3="-2.510319"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.688429"
                                 y3="-0.666516"
                                 z3="-2.466953"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.96286"
                                 y3="4.441904"
                                 z3="2.724575"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.688429"
                                 y3="-0.666516"
                                 z3="2.466953"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.953131"
                                 y3="1.02883"
                                 z3="2.38863"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.953131"
                                 y3="1.02883"
                                 z3="-2.38863"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)29-3(14,15)33-5(18,19)31-2(12,13,36-8(24,25)37-7(22,23,35-1)42-44(27,28)43-8)32-6(20,21)34-4(16,17,30-1)39-9(26,38-3,40-5)41-6/h14,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.2913,-2.9204,-1.8604;.0061,.2126,-5.432;-.5579,3.0639,1.7258;3.0217,-.7189,1.9155;.084,-.0126,-3.6979;2.4552,2.4871,0;.084,-.0126,3.6979;3.8438,3.5655,0;.0061,.2126,5.432;.2913,-2.9204,1.8604;3.0217,-.7189,-1.9155;-.5579,3.0639,-1.7258;.5838,-.7729,-1.296;-1.6144,-.461,0;.2127,1.4005,0;.5838,-.7729,1.296;-1.4336,-3.0995,1.6484;.2145,1.8021,-3.0434;-1.6569,-.0341,3.1726;2.8278,1.3071,-1.3465;-2.1136,1.9703,-1.8885;3.2797,-.8491,0;-2.1136,1.9703,1.8885;.8224,-3.178,0;.2145,1.8021,3.0434;-1.4336,-3.0995,-1.6484;2.8278,1.3071,1.3465;-1.6569,-.0341,-3.1726;2.0984,-.102,-3.4437;-.9629,4.4419,-2.7246;1.2311,3.5036,-1.2655;.234,-1.9628,3.5775;2.552,-2.4479,-2.1126;-1.1554,3.7238,0;2.552,-2.4479,2.1126;-.1623,-.1421,0;.7599,-4.4955,2.5103;2.0984,-.102,3.4437;.234,-1.9628,-3.5775;1.2311,3.5036,1.2655;.7599,-4.4955,-2.5103;4.6884,-.6665,-2.467;-.9629,4.4419,2.7246;4.6884,-.6665,2.467;-1.9531,1.0288,2.3886;-1.9531,1.0288,-2.3886;/R:/0/N:5,7,12,11,3,4,1,10,6,2,28,9,19,21,30,33,42,23,43,35,44,26,41,17,37,8,14,15,18,29,25,38,34,22,39,32,24,31,20,40,27,13,16,36/E:(1,2)(3,5)(4,6)(7,8)(10,11,12,13)(14,18)(15,19)(16,17,20,21)(22,23,24,25)(27,28)(29,31)(30,32)(35,36)(38,40)(39,41)(42,43)/CRV:10.1,11.1,12.1,13.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,44.4</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">-14.25071509</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03031260</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">0.00635144</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">0.03031260</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00635144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13713272</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">0.03373788</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="0.327493"
                                 y3="-3.004496"
                                 z3="-1.850894"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.004669"
                                 y3="0.180568"
                                 z3="-5.428871"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.573451"
                                 y3="3.078118"
                                 z3="1.750262"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.032641"
                                 y3="-0.682356"
                                 z3="1.90622"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.073376"
                                 y3="-0.036504"
                                 z3="-3.683726"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.435281"
                                 y3="2.536995"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.073376"
                                 y3="-0.036504"
                                 z3="3.683726"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.819937"
                                 y3="3.607205"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.004669"
                                 y3="0.180568"
                                 z3="5.428871"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.327493"
                                 y3="-3.004496"
                                 z3="1.850894"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.032641"
                                 y3="-0.682356"
                                 z3="-1.90622"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.573451"
                                 y3="3.078118"
                                 z3="-1.750262"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.586519"
                                 y3="-0.727605"
                                 z3="-1.288616"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.652142"
                                 y3="-0.42061"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.20373"
                                 y3="1.440454"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.586519"
                                 y3="-0.727605"
                                 z3="1.288616"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.397471"
                                 y3="-3.131813"
                                 z3="1.600469"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.20229"
                                 y3="1.809805"
                                 z3="-3.041576"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.68638"
                                 y3="-0.015748"
                                 z3="3.159328"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.867976"
                                 y3="1.30645"
                                 z3="-1.337283"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.137103"
                                 y3="2.032921"
                                 z3="-1.881724"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.416873"
                                 y3="-0.961307"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.137103"
                                 y3="2.032921"
                                 z3="1.881724"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.852079"
                                 y3="-3.262171"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.20229"
                                 y3="1.809805"
                                 z3="3.041576"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.397471"
                                 y3="-3.131813"
                                 z3="-1.600469"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.867976"
                                 y3="1.30645"
                                 z3="1.337283"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.68638"
                                 y3="-0.015748"
                                 z3="-3.159328"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.098135"
                                 y3="-0.089538"
                                 z3="-3.468077"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.975434"
                                 y3="4.443129"
                                 z3="-2.766232"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.271493"
                                 y3="3.534953"
                                 z3="-1.297963"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.203242"
                                 y3="-1.982873"
                                 z3="3.568042"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.512221"
                                 y3="-2.423344"
                                 z3="-2.122786"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.12164"
                                 y3="3.789916"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.512221"
                                 y3="-2.423344"
                                 z3="2.122786"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.167352"
                                 y3="-0.110224"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.749651"
                                 y3="-4.58243"
                                 z3="2.518063"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.098135"
                                 y3="-0.089538"
                                 z3="3.468077"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.203242"
                                 y3="-1.982873"
                                 z3="-3.568042"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.271493"
                                 y3="3.534953"
                                 z3="1.297963"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.749651"
                                 y3="-4.58243"
                                 z3="-2.518063"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.664183"
                                 y3="-0.667909"
                                 z3="-2.533952"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.975434"
                                 y3="4.443129"
                                 z3="2.766232"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.664183"
                                 y3="-0.667909"
                                 z3="2.533952"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.952086"
                                 y3="1.019007"
                                 z3="2.394318"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.952086"
                                 y3="1.019007"
                                 z3="-2.394318"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3275,-3.0045,-1.8509;-.0047,.1806,-5.4289;-.5735,3.0781,1.7503;3.0326,-.6824,1.9062;.0734,-.0365,-3.6837;2.4353,2.537,0;.0734,-.0365,3.6837;3.8199,3.6072,0;-.0047,.1806,5.4289;.3275,-3.0045,1.8509;3.0326,-.6824,-1.9062;-.5735,3.0781,-1.7503;.5865,-.7276,-1.2886;-1.6521,-.4206,0;.2037,1.4405,0;.5865,-.7276,1.2886;-1.3975,-3.1318,1.6005;.2023,1.8098,-3.0416;-1.6864,-.0157,3.1593;2.868,1.3064,-1.3373;-2.1371,2.0329,-1.8817;3.4169,-.9613,0;-2.1371,2.0329,1.8817;.8521,-3.2622,0;.2023,1.8098,3.0416;-1.3975,-3.1318,-1.6005;2.868,1.3064,1.3373;-1.6864,-.0157,-3.1593;2.0981,-.0895,-3.4681;-.9754,4.4431,-2.7662;1.2715,3.535,-1.298;.2032,-1.9829,3.568;2.5122,-2.4233,-2.1228;-1.1216,3.7899,0;2.5122,-2.4233,2.1228;-.1674,-.1102,0;.7497,-4.5824,2.5181;2.0981,-.0895,3.4681;.2032,-1.9829,-3.568;1.2715,3.535,1.298;.7497,-4.5824,-2.5181;4.6642,-.6679,-2.534;-.9754,4.4431,2.7662;4.6642,-.6679,2.534;-1.9521,1.019,2.3943;-1.9521,1.019,-2.3943;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24931801</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04019876</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">0.00771326</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">0.04019876</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00771326</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08419789</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">0.03122385</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="0.322299"
                                 y3="-2.962432"
                                 z3="-1.82592"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.009299"
                                 y3="0.182452"
                                 z3="-5.359842"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.561147"
                                 y3="3.045828"
                                 z3="1.72677"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.009725"
                                 y3="-0.67813"
                                 z3="1.882972"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.0695"
                                 y3="-0.033803"
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                           <atom elementType="Mo"
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                                 x3="2.441216"
                                 y3="2.5018"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="0.0695"
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                           <atom elementType="O"
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                                 y3="3.578267"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.009299"
                                 y3="0.182452"
                                 z3="5.359842"/>
                           <atom elementType="Mo"
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                                 x3="0.322299"
                                 y3="-2.962432"
                                 z3="1.82592"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.009725"
                                 y3="-0.67813"
                                 z3="-1.882972"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.561147"
                                 y3="3.045828"
                                 z3="-1.72677"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.584275"
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                                 z3="-1.272912"/>
                           <atom elementType="O"
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                                 x3="-1.619873"
                                 y3="-0.416252"
                                 z3="0.0000"/>
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                                 x3="0.209285"
                                 y3="1.42155"
                                 z3="0.0000"/>
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                                 x3="0.584275"
                                 y3="-0.730949"
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                           <atom elementType="O"
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                                 x3="-1.398977"
                                 y3="-3.100459"
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                           <atom elementType="O"
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                                 x3="0.198981"
                                 y3="1.787627"
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                           <atom elementType="O"
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                                 x3="-1.665907"
                                 y3="-0.019689"
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                                 x3="-2.103787"
                                 y3="1.979976"
                                 z3="-1.841839"/>
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                                 x3="3.333448"
                                 y3="-0.904148"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.103787"
                                 y3="1.979976"
                                 z3="1.841839"/>
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                                 y3="-3.216063"
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                                 x3="0.198981"
                                 y3="1.787627"
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                                 x3="-1.398977"
                                 y3="-3.100459"
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                                 x3="2.074564"
                                 y3="-0.088584"
                                 z3="-3.418287"/>
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                                 x3="-0.958807"
                                 y3="4.420065"
                                 z3="-2.733138"/>
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                                 id="a31"
                                 x3="1.263451"
                                 y3="3.490641"
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                                 id="a32"
                                 x3="0.204604"
                                 y3="-1.957693"
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                                 x3="2.501612"
                                 y3="-2.396778"
                                 z3="-2.091785"/>
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                                 z3="0.0000"/>
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                                 y3="-2.396778"
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                                 y3="-4.520485"
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                                 y3="-0.088584"
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                                 x3="0.204604"
                                 y3="-1.957693"
                                 z3="-3.514908"/>
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                                 id="a40"
                                 x3="1.263451"
                                 y3="3.490641"
                                 z3="1.283344"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.757496"
                                 y3="-4.520485"
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                                 x3="4.636834"
                                 y3="-0.645923"
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                                 x3="-0.958807"
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                                 id="a44"
                                 x3="4.636834"
                                 y3="-0.645923"
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                                 id="a45"
                                 x3="-1.91761"
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                                 id="a46"
                                 x3="-1.91761"
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                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2HO2.26O/c;;;;;;;;;1-5(2,3)4;2*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;2*-2;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2Mo9O30.O4P/c10-1(11)21-2(12,13)23-4(15)26-3(14,22-1)27-5(16,28-4)31-8(19,33-6(17,24-1,29-3)36-40-38-8)35-9(20,32-5)34-7(18,25-2,30-4)37-41-39-9;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;4;6;10;11;3;5;7;12;13,14,15,16,36;19,23,45;21,28,46;2;8;9;17;18;20;22;24;25;26;27;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);2*(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;2*1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OOOOOOOOO1OOOO1OOOOOP4O1OOOO1O1O1O1H2H2/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s19s23;s21s28;/rC:.3223,-2.9624,-1.8259;-.0093,.1825,-5.3598;-.5611,3.0458,1.7268;3.0097,-.6781,1.883;.0695,-.0338,-3.6424;2.4412,2.5018,0;.0695,-.0338,3.6424;3.8435,3.5783,0;-.0093,.1825,5.3598;.3223,-2.9624,1.8259;3.0097,-.6781,-1.883;-.5611,3.0458,-1.7268;.5843,-.7309,-1.2729;-1.6199,-.4163,0;.2093,1.4216,0;.5843,-.7309,1.2729;-1.399,-3.1005,1.5798;.199,1.7876,-3.0047;-1.6659,-.0197,3.1077;2.8539,1.2968,-1.3146;-2.1038,1.98,-1.8418;3.3334,-.9041,0;-2.1038,1.98,1.8418;.8453,-3.2161,0;.199,1.7876,3.0047;-1.399,-3.1005,-1.5798;2.8539,1.2968,1.3146;-1.6659,-.0197,-3.1077;2.0746,-.0886,-3.4183;-.9588,4.4201,-2.7331;1.2635,3.4906,-1.2833;.2046,-1.9577,3.5149;2.5016,-2.3968,-2.0918;-1.1032,3.738,0;2.5016,-2.3968,2.0918;-.1611,-.1176,0;.7575,-4.5205,2.4899;2.0746,-.0886,3.4183;.2046,-1.9577,-3.5149;1.2635,3.4906,1.2833;.7575,-4.5205,-2.4899;4.6368,-.6459,-2.4667;-.9588,4.4201,2.7331;4.6368,-.6459,2.4667;-1.9176,1.0092,2.3243;-1.9176,1.0092,-2.3243;/R:/0/N:1,10,11,4,6,5,7,12,3,26,41,17,37,42,44,8,2,9,30,43,24,33,35,39,32,22,20,27,29,38,31,40,18,25,34,28,19,21,23,46,45;13,14,15,16,36/E:(1,2)(3,4)(6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(40,41);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,40.2,41.2;1.1,2.1,3.1,4.1,5.4</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">-14.24464736</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03866518</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">0.01070062</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">0.03866518</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01070062</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02908999</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">0.01085857</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="0.313151"
                                 y3="-2.955125"
                                 z3="-1.837724"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.006813"
                                 y3="0.185461"
                                 z3="-5.388859"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.561649"
                                 y3="3.05624"
                                 z3="1.72763"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.017735"
                                 y3="-0.691754"
                                 z3="1.895595"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.072627"
                                 y3="-0.02834"
                                 z3="-3.66305"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.44565"
                                 y3="2.500737"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.072627"
                                 y3="-0.02834"
                                 z3="3.66305"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.839551"
                                 y3="3.580752"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.006813"
                                 y3="0.185461"
                                 z3="5.388859"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.313151"
                                 y3="-2.955125"
                                 z3="1.837724"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.017735"
                                 y3="-0.691754"
                                 z3="-1.895595"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.561649"
                                 y3="3.05624"
                                 z3="-1.72763"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.586111"
                                 y3="-0.742596"
                                 z3="-1.282076"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.617382"
                                 y3="-0.429807"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.211726"
                                 y3="1.418094"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.586111"
                                 y3="-0.742596"
                                 z3="1.282076"/>
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                                 x3="-1.410087"
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                                 z3="1.600967"/>
                           <atom elementType="O"
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                                 x3="0.204367"
                                 y3="1.794203"
                                 z3="-3.017928"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.664421"
                                 y3="-0.025314"
                                 z3="3.136276"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.850251"
                                 y3="1.301854"
                                 z3="-1.326656"/>
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                                 id="a21"
                                 x3="-2.10987"
                                 y3="1.981534"
                                 z3="-1.855808"/>
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                                 id="a22"
                                 x3="3.327853"
                                 y3="-0.890595"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.10987"
                                 y3="1.981534"
                                 z3="1.855808"/>
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                                 id="a24"
                                 x3="0.835418"
                                 y3="-3.21055"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.204367"
                                 y3="1.794203"
                                 z3="3.017928"/>
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                                 id="a26"
                                 x3="-1.410087"
                                 y3="-3.097665"
                                 z3="-1.600967"/>
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                                 id="a27"
                                 x3="2.850251"
                                 y3="1.301854"
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                                 x3="-1.664421"
                                 y3="-0.025314"
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                           <atom elementType="O"
                                 id="a29"
                                 x3="2.085762"
                                 y3="-0.093935"
                                 z3="-3.431022"/>
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                                 id="a30"
                                 x3="-0.965394"
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                                 z3="-2.734817"/>
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                                 id="a31"
                                 x3="1.253993"
                                 y3="3.5026"
                                 z3="-1.280153"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.21596"
                                 y3="-1.961215"
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                           <atom elementType="O"
                                 id="a33"
                                 x3="2.519978"
                                 y3="-2.415549"
                                 z3="-2.099759"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.120504"
                                 y3="3.742268"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.519978"
                                 y3="-2.415549"
                                 z3="2.099759"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.15925"
                                 y3="-0.12337"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.752013"
                                 y3="-4.520299"
                                 z3="2.501128"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.085762"
                                 y3="-0.093935"
                                 z3="3.431022"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.21596"
                                 y3="-1.961215"
                                 z3="-3.537094"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.253993"
                                 y3="3.5026"
                                 z3="1.280153"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.752013"
                                 y3="-4.520299"
                                 z3="-2.501128"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.657314"
                                 y3="-0.65605"
                                 z3="-2.47367"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.965394"
                                 y3="4.427716"
                                 z3="2.734817"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.657314"
                                 y3="-0.65605"
                                 z3="2.47367"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.936552"
                                 y3="1.01493"
                                 z3="2.331762"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.936552"
                                 y3="1.01493"
                                 z3="-2.331762"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)27-2(12,13)29-4(16,17)33-7(20)35-5(18,30-1,31-2)34-6(19,36-7)32-3(14,15,28-1)37-8(21,22,39-6)41-9(23,24,38-4,40-7)43-44(25,26)42-8/h10,12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3132,-2.9551,-1.8377;-.0068,.1855,-5.3889;-.5616,3.0562,1.7276;3.0177,-.6918,1.8956;.0726,-.0283,-3.6631;2.4457,2.5007,0;.0726,-.0283,3.6631;3.8396,3.5808,0;-.0068,.1855,5.3889;.3132,-2.9551,1.8377;3.0177,-.6918,-1.8956;-.5616,3.0562,-1.7276;.5861,-.7426,-1.2821;-1.6174,-.4298,0;.2117,1.4181,0;.5861,-.7426,1.2821;-1.4101,-3.0977,1.601;.2044,1.7942,-3.0179;-1.6644,-.0253,3.1363;2.8503,1.3019,-1.3267;-2.1099,1.9815,-1.8558;3.3279,-.8906,0;-2.1099,1.9815,1.8558;.8354,-3.2106,0;.2044,1.7942,3.0179;-1.4101,-3.0977,-1.601;2.8503,1.3019,1.3267;-1.6644,-.0253,-3.1363;2.0858,-.0939,-3.431;-.9654,4.4277,-2.7348;1.254,3.5026,-1.2802;.216,-1.9612,3.5371;2.52,-2.4155,-2.0998;-1.1205,3.7423,0;2.52,-2.4155,2.0998;-.1593,-.1234,0;.752,-4.5203,2.5011;2.0858,-.0939,3.431;.216,-1.9612,-3.5371;1.254,3.5026,1.2802;.752,-4.5203,-2.5011;4.6573,-.6561,-2.4737;-.9654,4.4277,2.7348;4.6573,-.6561,2.4737;-1.9366,1.0149,2.3318;-1.9366,1.0149,-2.3318;/R:/0/N:3,12,7,5,6,4,11,10,1,23,43,21,30,9,19,2,28,8,44,42,17,37,26,41,14,15,34,25,18,40,31,38,29,27,20,22,32,39,35,33,24,16,13,36/E:(1,2)(3,4)(6,7)(8,9)(10,12)(11,13)(14,15,16,17)(19,20)(21,22,23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(37,38)(39,40)(42,43)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,44.4</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">-14.25050842</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02298324</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">0.00690123</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">0.02298324</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00690123</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04708635</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">0.01711362</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="0.298602"
                                 y3="-2.944765"
                                 z3="-1.856831"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000327"
                                 y3="0.190899"
                                 z3="-5.43388"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.562365"
                                 y3="3.072306"
                                 z3="1.729638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.030327"
                                 y3="-0.713018"
                                 z3="1.914136"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.078102"
                                 y3="-0.019008"
                                 z3="-3.695053"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.452145"
                                 y3="2.497381"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.078102"
                                 y3="-0.019008"
                                 z3="3.695053"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.831513"
                                 y3="3.584445"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.000327"
                                 y3="0.190899"
                                 z3="5.43388"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.298602"
                                 y3="-2.944765"
                                 z3="1.856831"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.030327"
                                 y3="-0.713018"
                                 z3="-1.914136"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.562365"
                                 y3="3.072306"
                                 z3="-1.729638"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.588152"
                                 y3="-0.761281"
                                 z3="-1.296009"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.615808"
                                 y3="-0.4506"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.214736"
                                 y3="1.41152"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.588152"
                                 y3="-0.761281"
                                 z3="1.296009"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.427534"
                                 y3="-3.095136"
                                 z3="1.635606"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.212121"
                                 y3="1.804358"
                                 z3="-3.037983"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.662167"
                                 y3="-0.034849"
                                 z3="3.18268"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.844679"
                                 y3="1.309582"
                                 z3="-1.344716"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.120593"
                                 y3="1.985679"
                                 z3="-1.879686"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.318222"
                                 y3="-0.873025"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.120593"
                                 y3="1.985679"
                                 z3="1.879686"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.818855"
                                 y3="-3.202498"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.212121"
                                 y3="1.804358"
                                 z3="3.037983"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.427534"
                                 y3="-3.095136"
                                 z3="-1.635606"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.844679"
                                 y3="1.309582"
                                 z3="1.344716"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.662167"
                                 y3="-0.034849"
                                 z3="-3.18268"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.104995"
                                 y3="-0.100211"
                                 z3="-3.450353"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.974654"
                                 y3="4.439701"
                                 z3="-2.737868"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.239122"
                                 y3="3.520239"
                                 z3="-1.275292"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.234536"
                                 y3="-1.966221"
                                 z3="3.571353"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.548593"
                                 y3="-2.444829"
                                 z3="-2.110773"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.148063"
                                 y3="3.74762"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.548593"
                                 y3="-2.444829"
                                 z3="2.110773"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.157606"
                                 y3="-0.133753"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.745398"
                                 y3="-4.520645"
                                 z3="2.518014"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.104995"
                                 y3="-0.100211"
                                 z3="3.450353"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.234536"
                                 y3="-1.966221"
                                 z3="-3.571353"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.239122"
                                 y3="3.520239"
                                 z3="1.275292"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.745398"
                                 y3="-4.520645"
                                 z3="-2.518014"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.688727"
                                 y3="-0.671098"
                                 z3="-2.483403"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.974654"
                                 y3="4.439701"
                                 z3="2.737868"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.688727"
                                 y3="-0.671098"
                                 z3="2.483403"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.967358"
                                 y3="1.028212"
                                 z3="2.347574"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.967358"
                                 y3="1.028212"
                                 z3="-2.347574"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)29-3(14,15)33-5(18,19)31-2(12,13,36-8(24,25)37-7(22,23,35-1)42-44(27,28)43-8)32-6(20,21)34-4(16,17,30-1)39-9(26,38-3,40-5)41-6/h14,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.2986,-2.9448,-1.8568;.0003,.1909,-5.4339;-.5624,3.0723,1.7296;3.0303,-.713,1.9141;.0781,-.019,-3.6951;2.4521,2.4974,0;.0781,-.019,3.6951;3.8315,3.5844,0;.0003,.1909,5.4339;.2986,-2.9448,1.8568;3.0303,-.713,-1.9141;-.5624,3.0723,-1.7296;.5882,-.7613,-1.296;-1.6158,-.4506,0;.2147,1.4115,0;.5882,-.7613,1.296;-1.4275,-3.0951,1.6356;.2121,1.8044,-3.038;-1.6622,-.0348,3.1827;2.8447,1.3096,-1.3447;-2.1206,1.9857,-1.8797;3.3182,-.873,0;-2.1206,1.9857,1.8797;.8189,-3.2025,0;.2121,1.8044,3.038;-1.4275,-3.0951,-1.6356;2.8447,1.3096,1.3447;-1.6622,-.0348,-3.1827;2.105,-.1002,-3.4504;-.9747,4.4397,-2.7379;1.2391,3.5202,-1.2753;.2345,-1.9662,3.5714;2.5486,-2.4448,-2.1108;-1.1481,3.7476,0;2.5486,-2.4448,2.1108;-.1576,-.1338,0;.7454,-4.5206,2.518;2.105,-.1002,3.4504;.2345,-1.9662,-3.5714;1.2391,3.5202,1.2753;.7454,-4.5206,-2.518;4.6887,-.6711,-2.4834;-.9747,4.4397,2.7379;4.6887,-.6711,2.4834;-1.9674,1.0282,2.3476;-1.9674,1.0282,-2.3476;/R:/0/N:5,7,12,11,3,4,1,10,6,2,28,9,19,21,30,33,42,23,43,35,44,26,41,17,37,8,14,15,18,29,25,38,34,22,39,32,24,31,20,40,27,13,16,36/E:(1,2)(3,5)(4,6)(7,8)(10,11,12,13)(14,18)(15,19)(16,17,20,21)(22,23,24,25)(27,28)(29,31)(30,32)(35,36)(38,40)(39,41)(42,43)/CRV:10.1,11.1,12.1,13.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,44.4</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">-14.25436185</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01674858</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">0.00460441</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">0.01674858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460441</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01634628</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">0.00447568</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="0.296019"
                                 y3="-2.950033"
                                 z3="-1.857504"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.003215"
                                 y3="0.183713"
                                 z3="-5.438762"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.561055"
                                 y3="3.076312"
                                 z3="1.732054"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.034711"
                                 y3="-0.714867"
                                 z3="1.916971"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.075213"
                                 y3="-0.021079"
                                 z3="-3.697216"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.454548"
                                 y3="2.498216"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.075213"
                                 y3="-0.021079"
                                 z3="3.697216"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.82657"
                                 y3="3.593446"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.003215"
                                 y3="0.183713"
                                 z3="5.438762"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.296019"
                                 y3="-2.950033"
                                 z3="1.857504"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.034711"
                                 y3="-0.714867"
                                 z3="-1.916971"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.561055"
                                 y3="3.076312"
                                 z3="-1.732054"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.589516"
                                 y3="-0.76249"
                                 z3="-1.296047"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.615864"
                                 y3="-0.444253"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.217806"
                                 y3="1.411645"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.589516"
                                 y3="-0.76249"
                                 z3="1.296047"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.430447"
                                 y3="-3.098424"
                                 z3="1.637298"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.209836"
                                 y3="1.803426"
                                 z3="-3.039195"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.665027"
                                 y3="-0.044578"
                                 z3="3.18972"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.850302"
                                 y3="1.314291"
                                 z3="-1.347311"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.127045"
                                 y3="1.993844"
                                 z3="-1.883256"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.32973"
                                 y3="-0.876699"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.127045"
                                 y3="1.993844"
                                 z3="1.883256"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.813069"
                                 y3="-3.207984"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.209836"
                                 y3="1.803426"
                                 z3="3.039195"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.430447"
                                 y3="-3.098424"
                                 z3="-1.637298"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.850302"
                                 y3="1.314291"
                                 z3="1.347311"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.665027"
                                 y3="-0.044578"
                                 z3="-3.18972"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.10934"
                                 y3="-0.099956"
                                 z3="-3.453606"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.975779"
                                 y3="4.441489"
                                 z3="-2.741203"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.238199"
                                 y3="3.525042"
                                 z3="-1.27823"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.23558"
                                 y3="-1.969435"
                                 z3="3.570888"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.552782"
                                 y3="-2.446901"
                                 z3="-2.110327"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.149867"
                                 y3="3.750437"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.552782"
                                 y3="-2.446901"
                                 z3="2.110327"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.154358"
                                 y3="-0.133717"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.745731"
                                 y3="-4.527038"
                                 z3="2.515972"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.10934"
                                 y3="-0.099956"
                                 z3="3.453606"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.23558"
                                 y3="-1.969435"
                                 z3="-3.570888"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.238199"
                                 y3="3.525042"
                                 z3="1.27823"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.745731"
                                 y3="-4.527038"
                                 z3="-2.515972"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.694183"
                                 y3="-0.672559"
                                 z3="-2.488095"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.975779"
                                 y3="4.441489"
                                 z3="2.741203"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.694183"
                                 y3="-0.672559"
                                 z3="2.488095"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.980085"
                                 y3="1.044159"
                                 z3="2.346728"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.980085"
                                 y3="1.044159"
                                 z3="-2.346728"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)29-3(14,15)33-5(18,19)31-2(12,13,36-8(24,25)37-7(22,23,35-1)42-44(27,28)43-8)32-6(20,21)34-4(16,17,30-1)39-9(26,38-3,40-5)41-6/h14,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.296,-2.95,-1.8575;.0032,.1837,-5.4388;-.5611,3.0763,1.7321;3.0347,-.7149,1.917;.0752,-.0211,-3.6972;2.4545,2.4982,0;.0752,-.0211,3.6972;3.8266,3.5934,0;.0032,.1837,5.4388;.296,-2.95,1.8575;3.0347,-.7149,-1.917;-.5611,3.0763,-1.7321;.5895,-.7625,-1.296;-1.6159,-.4443,0;.2178,1.4116,0;.5895,-.7625,1.296;-1.4304,-3.0984,1.6373;.2098,1.8034,-3.0392;-1.665,-.0446,3.1897;2.8503,1.3143,-1.3473;-2.127,1.9938,-1.8833;3.3297,-.8767,0;-2.127,1.9938,1.8833;.8131,-3.208,0;.2098,1.8034,3.0392;-1.4304,-3.0984,-1.6373;2.8503,1.3143,1.3473;-1.665,-.0446,-3.1897;2.1093,-.1,-3.4536;-.9758,4.4415,-2.7412;1.2382,3.525,-1.2782;.2356,-1.9694,3.5709;2.5528,-2.4469,-2.1103;-1.1499,3.7504,0;2.5528,-2.4469,2.1103;-.1544,-.1337,0;.7457,-4.527,2.516;2.1093,-.1,3.4536;.2356,-1.9694,-3.5709;1.2382,3.525,1.2782;.7457,-4.527,-2.516;4.6942,-.6726,-2.4881;-.9758,4.4415,2.7412;4.6942,-.6726,2.4881;-1.9801,1.0442,2.3467;-1.9801,1.0442,-2.3467;/R:/0/N:5,7,12,11,3,4,1,10,6,2,28,9,19,21,30,33,42,23,43,35,44,26,41,17,37,8,14,15,18,29,25,38,34,22,39,32,24,31,20,40,27,13,16,36/E:(1,2)(3,5)(4,6)(7,8)(10,11,12,13)(14,18)(15,19)(16,17,20,21)(22,23,24,25)(27,28)(29,31)(30,32)(35,36)(38,40)(39,41)(42,43)/CRV:10.1,11.1,12.1,13.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,44.4</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">-14.25564021</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01557173</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">0.00444473</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">0.01557173</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444473</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07276460</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">0.02110963</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="0.285468"
                                 y3="-2.969816"
                                 z3="-1.8633"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.015054"
                                 y3="0.15473"
                                 z3="-5.446221"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.54632"
                                 y3="3.090408"
                                 z3="1.734813"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.0490"
                                 y3="-0.72432"
                                 z3="1.926626"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.055091"
                                 y3="-0.030136"
                                 z3="-3.697824"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.470333"
                                 y3="2.491082"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.055091"
                                 y3="-0.030136"
                                 z3="3.697824"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.807696"
                                 y3="3.626512"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.015054"
                                 y3="0.15473"
                                 z3="5.446221"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.285468"
                                 y3="-2.969816"
                                 z3="1.8633"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.0490"
                                 y3="-0.72432"
                                 z3="-1.926626"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.54632"
                                 y3="3.090408"
                                 z3="-1.734813"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.59569"
                                 y3="-0.771051"
                                 z3="-1.295765"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.608297"
                                 y3="-0.40618"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.241635"
                                 y3="1.411522"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.59569"
                                 y3="-0.771051"
                                 z3="1.295765"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.442927"
                                 y3="-3.106693"
                                 z3="1.653176"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.194532"
                                 y3="1.79144"
                                 z3="-3.032457"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.673096"
                                 y3="-0.090449"
                                 z3="3.226287"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.876669"
                                 y3="1.337373"
                                 z3="-1.353316"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.153083"
                                 y3="2.018087"
                                 z3="-1.871123"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.333051"
                                 y3="-0.866484"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.153083"
                                 y3="2.018087"
                                 z3="1.871123"/>
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                                 id="a24"
                                 x3="0.783075"
                                 y3="-3.226153"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.194532"
                                 y3="1.79144"
                                 z3="3.032457"/>
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                                 x3="-1.442927"
                                 y3="-3.106693"
                                 z3="-1.653176"/>
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                                 id="a27"
                                 x3="2.876669"
                                 y3="1.337373"
                                 z3="1.353316"/>
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                                 x3="-1.673096"
                                 y3="-0.090449"
                                 z3="-3.226287"/>
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                                 id="a29"
                                 x3="2.129347"
                                 y3="-0.097752"
                                 z3="-3.456582"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.975765"
                                 y3="4.442206"
                                 z3="-2.749923"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.234632"
                                 y3="3.540815"
                                 z3="-1.292023"/>
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                                 id="a32"
                                 x3="0.250463"
                                 y3="-1.981772"
                                 z3="3.562645"/>
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                                 x3="2.576439"
                                 y3="-2.453933"
                                 z3="-2.101254"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.149056"
                                 y3="3.760435"
                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.576439"
                                 y3="-2.453933"
                                 z3="2.101254"/>
                           <atom elementType="P"
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                                 x3="-0.138072"
                                 y3="-0.134544"
                                 z3="0.0000"/>
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                                 y3="-4.547143"
                                 z3="2.514014"/>
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                                 id="a38"
                                 x3="2.129347"
                                 y3="-0.097752"
                                 z3="3.456582"/>
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                                 id="a39"
                                 x3="0.250463"
                                 y3="-1.981772"
                                 z3="-3.562645"/>
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                                 id="a40"
                                 x3="1.234632"
                                 y3="3.540815"
                                 z3="1.292023"/>
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                                 id="a41"
                                 x3="0.746369"
                                 y3="-4.547143"
                                 z3="-2.514014"/>
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                                 id="a42"
                                 x3="4.716569"
                                 y3="-0.674856"
                                 z3="-2.48691"/>
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                                 id="a43"
                                 x3="-0.975765"
                                 y3="4.442206"
                                 z3="2.749923"/>
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                                 id="a44"
                                 x3="4.716569"
                                 y3="-0.674856"
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                                 id="a45"
                                 x3="-2.048307"
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                                 id="a46"
                                 x3="-2.048307"
                                 y3="1.115227"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O34P/c10-1(11)29-3(14,15)33-5(18,19)31-2(12,13,36-8(24,25)37-7(22,23,35-1)42-44(27,28)43-8)32-6(20,21)34-4(16,17,30-1)39-9(26,38-3,40-5)41-6/h14,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;5;6;7;11;1;3;10;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2.1,3.1,4-1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoOO1O1OO1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;s1;;;s10;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.2855,-2.9698,-1.8633;.0151,.1547,-5.4462;-.5463,3.0904,1.7348;3.049,-.7243,1.9266;.0551,-.0301,-3.6978;2.4703,2.4911,0;.0551,-.0301,3.6978;3.8077,3.6265,0;.0151,.1547,5.4462;.2855,-2.9698,1.8633;3.049,-.7243,-1.9266;-.5463,3.0904,-1.7348;.5957,-.7711,-1.2958;-1.6083,-.4062,0;.2416,1.4115,0;.5957,-.7711,1.2958;-1.4429,-3.1067,1.6532;.1945,1.7914,-3.0325;-1.6731,-.0904,3.2263;2.8767,1.3374,-1.3533;-2.1531,2.0181,-1.8711;3.3331,-.8665,0;-2.1531,2.0181,1.8711;.7831,-3.2262,0;.1945,1.7914,3.0325;-1.4429,-3.1067,-1.6532;2.8767,1.3374,1.3533;-1.6731,-.0904,-3.2263;2.1293,-.0978,-3.4566;-.9758,4.4422,-2.7499;1.2346,3.5408,-1.292;.2505,-1.9818,3.5626;2.5764,-2.4539,-2.1013;-1.1491,3.7604,0;2.5764,-2.4539,2.1013;-.1381,-.1345,0;.7464,-4.5471,2.514;2.1293,-.0978,3.4566;.2505,-1.9818,-3.5626;1.2346,3.5408,1.292;.7464,-4.5471,-2.514;4.7166,-.6749,-2.4869;-.9758,4.4422,2.7499;4.7166,-.6749,2.4869;-2.0483,1.1152,2.2746;-2.0483,1.1152,-2.2746;/R:/0/N:5,7,12,11,3,4,1,10,6,2,28,9,19,21,30,33,42,23,43,35,44,26,41,17,37,8,14,15,18,29,25,38,34,22,39,32,24,31,20,40,27,13,16,36/E:(1,2)(3,5)(4,6)(7,8)(10,11,12,13)(14,18)(15,19)(16,17,20,21)(22,23,24,25)(27,28)(29,31)(30,32)(35,36)(38,40)(39,41)(42,43)/CRV:10.1,11.1,12.1,13.1,15.1,16.1,17.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,44.4</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">-14.25921022</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02850633</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">0.00618947</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">0.02850633</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00618947</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06742840</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">0.02365763</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="0.310158"
                                 y3="-3.024841"
                                 z3="-1.860686"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.024994"
                                 y3="0.127424"
                                 z3="-5.422459"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.531901"
                                 y3="3.09161"
                                 z3="1.747946"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.042176"
                                 y3="-0.693856"
                                 z3="1.924956"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.030732"
                                 y3="-0.060569"
                                 z3="-3.675187"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.469207"
                                 y3="2.514139"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.030732"
                                 y3="-0.060569"
                                 z3="3.675187"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.795439"
                                 y3="3.658832"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.024994"
                                 y3="0.127424"
                                 z3="5.422459"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.310158"
                                 y3="-3.024841"
                                 z3="1.860686"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.042176"
                                 y3="-0.693856"
                                 z3="-1.924956"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.531901"
                                 y3="3.09161"
                                 z3="-1.747946"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.600034"
                                 y3="-0.740886"
                                 z3="-1.288685"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.615522"
                                 y3="-0.338752"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.254376"
                                 y3="1.442422"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.600034"
                                 y3="-0.740886"
                                 z3="1.288685"/>
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                                 z3="1.635253"/>
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                                 y3="1.771747"
                                 z3="-3.019793"/>
                           <atom elementType="O"
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                                 x3="-1.709395"
                                 y3="-0.112212"
                                 z3="3.222277"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.913247"
                                 y3="1.347164"
                                 z3="-1.350314"/>
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                                 id="a21"
                                 x3="-2.172214"
                                 y3="2.066133"
                                 z3="-1.840786"/>
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                                 id="a22"
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                                 y3="-0.869518"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.172214"
                                 y3="2.066133"
                                 z3="1.840786"/>
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                                 id="a24"
                                 x3="0.797575"
                                 y3="-3.274975"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.162382"
                                 y3="1.771747"
                                 z3="3.019793"/>
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                                 id="a26"
                                 x3="-1.418704"
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                                 x3="2.117307"
                                 y3="-0.084464"
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                                 z3="-1.32108"/>
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                                 id="a32"
                                 x3="0.226141"
                                 y3="-2.003834"
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                                 id="a33"
                                 x3="2.544498"
                                 y3="-2.425613"
                                 z3="-2.100789"/>
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                                 id="a34"
                                 x3="-1.105253"
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                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.544498"
                                 y3="-2.425613"
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                                 x3="-0.130952"
                                 y3="-0.107933"
                                 z3="0.0000"/>
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                                 id="a37"
                                 x3="0.761729"
                                 y3="-4.596795"
                                 z3="2.513716"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.117307"
                                 y3="-0.084464"
                                 z3="3.465214"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.226141"
                                 y3="-2.003834"
                                 z3="-3.54293"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.269499"
                                 y3="3.543027"
                                 z3="1.32108"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.761729"
                                 y3="-4.596795"
                                 z3="-2.513716"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.70367"
                                 y3="-0.666748"
                                 z3="-2.496232"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.951477"
                                 y3="4.442133"
                                 z3="2.76754"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.70367"
                                 y3="-0.666748"
                                 z3="2.496232"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.066589"
                                 y3="1.120381"
                                 z3="2.227335"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.066589"
                                 y3="1.120381"
                                 z3="-2.227335"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3102,-3.0248,-1.8607;.025,.1274,-5.4225;-.5319,3.0916,1.7479;3.0422,-.6939,1.925;.0307,-.0606,-3.6752;2.4692,2.5141,0;.0307,-.0606,3.6752;3.7954,3.6588,0;.025,.1274,5.4225;.3102,-3.0248,1.8607;3.0422,-.6939,-1.925;-.5319,3.0916,-1.7479;.6,-.7409,-1.2887;-1.6155,-.3388,0;.2544,1.4424,0;.6,-.7409,1.2887;-1.4187,-3.1357,1.6353;.1624,1.7717,-3.0198;-1.7094,-.1122,3.2223;2.9132,1.3472,-1.3503;-2.1722,2.0661,-1.8408;3.3346,-.8695,0;-2.1722,2.0661,1.8408;.7976,-3.275,0;.1624,1.7717,3.0198;-1.4187,-3.1357,-1.6353;2.9132,1.3472,1.3503;-1.7094,-.1122,-3.2223;2.1173,-.0845,-3.4652;-.9515,4.4421,-2.7675;1.2695,3.543,-1.3211;.2261,-2.0038,3.5429;2.5445,-2.4256,-2.1008;-1.1053,3.7884,0;2.5445,-2.4256,2.1008;-.131,-.1079,0;.7617,-4.5968,2.5137;2.1173,-.0845,3.4652;.2261,-2.0038,-3.5429;1.2695,3.543,1.3211;.7617,-4.5968,-2.5137;4.7037,-.6667,-2.4962;-.9515,4.4421,2.7675;4.7037,-.6667,2.4962;-2.0666,1.1204,2.2273;-2.0666,1.1204,-2.2273;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26139716</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01854588</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">0.00507154</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">0.01854588</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00507154</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02586105</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">0.01008132</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="0.300973"
                                 y3="-3.000818"
                                 z3="-1.861298"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.014263"
                                 y3="0.14083"
                                 z3="-5.422394"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.530387"
                                 y3="3.092067"
                                 z3="1.737636"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.042083"
                                 y3="-0.707048"
                                 z3="1.924924"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.032527"
                                 y3="-0.049573"
                                 z3="-3.676666"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.475989"
                                 y3="2.501154"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.032527"
                                 y3="-0.049573"
                                 z3="3.676666"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.805567"
                                 y3="3.645625"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.014263"
                                 y3="0.14083"
                                 z3="5.422394"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.300973"
                                 y3="-3.000818"
                                 z3="1.861298"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.042083"
                                 y3="-0.707048"
                                 z3="-1.924924"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.530387"
                                 y3="3.092067"
                                 z3="-1.737636"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.59868"
                                 y3="-0.753589"
                                 z3="-1.28991"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.606164"
                                 y3="-0.364613"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.259358"
                                 y3="1.431847"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.59868"
                                 y3="-0.753589"
                                 z3="1.28991"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.42797"
                                 y3="-3.123055"
                                 z3="1.644764"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.169582"
                                 y3="1.776231"
                                 z3="-3.017383"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.696307"
                                 y3="-0.114153"
                                 z3="3.220568"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.90028"
                                 y3="1.347006"
                                 z3="-1.351876"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.166093"
                                 y3="2.047242"
                                 z3="-1.830895"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.315795"
                                 y3="-0.855803"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.166093"
                                 y3="2.047242"
                                 z3="1.830895"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.793713"
                                 y3="-3.251941"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.169582"
                                 y3="1.776231"
                                 z3="3.017383"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.42797"
                                 y3="-3.123055"
                                 z3="-1.644764"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.90028"
                                 y3="1.347006"
                                 z3="1.351876"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.696307"
                                 y3="-0.114153"
                                 z3="-3.220568"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.119457"
                                 y3="-0.089125"
                                 z3="-3.451528"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.958264"
                                 y3="4.44096"
                                 z3="-2.757409"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.255948"
                                 y3="3.541385"
                                 z3="-1.307523"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.245829"
                                 y3="-1.995757"
                                 z3="3.547286"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.561486"
                                 y3="-2.439968"
                                 z3="-2.096859"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.114622"
                                 y3="3.779824"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.561486"
                                 y3="-2.439968"
                                 z3="2.096859"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.129717"
                                 y3="-0.116393"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.75385"
                                 y3="-4.574928"
                                 z3="2.514013"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.119457"
                                 y3="-0.089125"
                                 z3="3.451528"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.245829"
                                 y3="-1.995757"
                                 z3="-3.547286"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.255948"
                                 y3="3.541385"
                                 z3="1.307523"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.75385"
                                 y3="-4.574928"
                                 z3="-2.514013"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.708643"
                                 y3="-0.669789"
                                 z3="-2.483003"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.958264"
                                 y3="4.44096"
                                 z3="2.757409"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.708643"
                                 y3="-0.669789"
                                 z3="2.483003"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.068532"
                                 y3="1.117694"
                                 z3="2.207385"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.068532"
                                 y3="1.117694"
                                 z3="-2.207385"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.301,-3.0008,-1.8613;.0143,.1408,-5.4224;-.5304,3.0921,1.7376;3.0421,-.707,1.9249;.0325,-.0496,-3.6767;2.476,2.5012,0;.0325,-.0496,3.6767;3.8056,3.6456,0;.0143,.1408,5.4224;.301,-3.0008,1.8613;3.0421,-.707,-1.9249;-.5304,3.0921,-1.7376;.5987,-.7536,-1.2899;-1.6062,-.3646,0;.2594,1.4318,0;.5987,-.7536,1.2899;-1.428,-3.1231,1.6448;.1696,1.7762,-3.0174;-1.6963,-.1142,3.2206;2.9003,1.347,-1.3519;-2.1661,2.0472,-1.8309;3.3158,-.8558,0;-2.1661,2.0472,1.8309;.7937,-3.2519,0;.1696,1.7762,3.0174;-1.428,-3.1231,-1.6448;2.9003,1.347,1.3519;-1.6963,-.1142,-3.2206;2.1195,-.0891,-3.4515;-.9583,4.441,-2.7574;1.2559,3.5414,-1.3075;.2458,-1.9958,3.5473;2.5615,-2.44,-2.0969;-1.1146,3.7798,0;2.5615,-2.44,2.0969;-.1297,-.1164,0;.7539,-4.5749,2.514;2.1195,-.0891,3.4515;.2458,-1.9958,-3.5473;1.2559,3.5414,1.3075;.7539,-4.5749,-2.514;4.7086,-.6698,-2.483;-.9583,4.441,2.7574;4.7086,-.6698,2.483;-2.0685,1.1177,2.2074;-2.0685,1.1177,-2.2074;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26238136</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00783419</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">0.00239503</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">0.00783419</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00239503</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06160299</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">0.01134894</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="0.305893"
                                 y3="-3.007379"
                                 z3="-1.858859"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.014831"
                                 y3="0.147824"
                                 z3="-5.401799"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.517938"
                                 y3="3.092198"
                                 z3="1.734653"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.036253"
                                 y3="-0.703545"
                                 z3="1.923562"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.017624"
                                 y3="-0.057326"
                                 z3="-3.660131"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.484103"
                                 y3="2.501201"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.017624"
                                 y3="-0.057326"
                                 z3="3.660131"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.810103"
                                 y3="3.652028"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.014831"
                                 y3="0.147824"
                                 z3="5.401799"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.305893"
                                 y3="-3.007379"
                                 z3="1.858859"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.036253"
                                 y3="-0.703545"
                                 z3="-1.923562"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.517938"
                                 y3="3.092198"
                                 z3="-1.734653"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.597913"
                                 y3="-0.747629"
                                 z3="-1.285391"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.602214"
                                 y3="-0.351711"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.273982"
                                 y3="1.440015"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.597913"
                                 y3="-0.747629"
                                 z3="1.285391"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.422875"
                                 y3="-3.13451"
                                 z3="1.643043"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.155683"
                                 y3="1.769114"
                                 z3="-3.006863"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.70914"
                                 y3="-0.129187"
                                 z3="3.213915"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.911801"
                                 y3="1.354273"
                                 z3="-1.352804"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.171003"
                                 y3="2.056172"
                                 z3="-1.801018"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.302048"
                                 y3="-0.846718"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.171003"
                                 y3="2.056172"
                                 z3="1.801018"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.803934"
                                 y3="-3.253417"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.155683"
                                 y3="1.769114"
                                 z3="3.006863"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.422875"
                                 y3="-3.13451"
                                 z3="-1.643043"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.911801"
                                 y3="1.354273"
                                 z3="1.352804"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.70914"
                                 y3="-0.129187"
                                 z3="-3.213915"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.110898"
                                 y3="-0.085824"
                                 z3="-3.43655"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.948343"
                                 y3="4.43893"
                                 z3="-2.7579"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.26263"
                                 y3="3.539002"
                                 z3="-1.30832"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.253421"
                                 y3="-2.002878"
                                 z3="3.538979"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.558165"
                                 y3="-2.439356"
                                 z3="-2.091613"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.100006"
                                 y3="3.785427"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.558165"
                                 y3="-2.439356"
                                 z3="2.091613"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.126399"
                                 y3="-0.107455"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.758171"
                                 y3="-4.581646"
                                 z3="2.506247"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.110898"
                                 y3="-0.085824"
                                 z3="3.43655"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.253421"
                                 y3="-2.002878"
                                 z3="-3.538979"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.26263"
                                 y3="3.539002"
                                 z3="1.30832"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.758171"
                                 y3="-4.581646"
                                 z3="-2.506247"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.703683"
                                 y3="-0.668546"
                                 z3="-2.475556"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.948343"
                                 y3="4.43893"
                                 z3="2.7579"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.703683"
                                 y3="-0.668546"
                                 z3="2.475556"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.084436"
                                 y3="1.121091"
                                 z3="2.14759"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.084436"
                                 y3="1.121091"
                                 z3="-2.14759"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3059,-3.0074,-1.8589;.0148,.1478,-5.4018;-.5179,3.0922,1.7347;3.0363,-.7035,1.9236;.0176,-.0573,-3.6601;2.4841,2.5012,0;.0176,-.0573,3.6601;3.8101,3.652,0;.0148,.1478,5.4018;.3059,-3.0074,1.8589;3.0363,-.7035,-1.9236;-.5179,3.0922,-1.7347;.5979,-.7476,-1.2854;-1.6022,-.3517,0;.274,1.44,0;.5979,-.7476,1.2854;-1.4229,-3.1345,1.643;.1557,1.7691,-3.0069;-1.7091,-.1292,3.2139;2.9118,1.3543,-1.3528;-2.171,2.0562,-1.801;3.302,-.8467,0;-2.171,2.0562,1.801;.8039,-3.2534,0;.1557,1.7691,3.0069;-1.4229,-3.1345,-1.643;2.9118,1.3543,1.3528;-1.7091,-.1292,-3.2139;2.1109,-.0858,-3.4365;-.9483,4.4389,-2.7579;1.2626,3.539,-1.3083;.2534,-2.0029,3.539;2.5582,-2.4394,-2.0916;-1.1,3.7854,0;2.5582,-2.4394,2.0916;-.1264,-.1075,0;.7582,-4.5816,2.5062;2.1109,-.0858,3.4365;.2534,-2.0029,-3.539;1.2626,3.539,1.3083;.7582,-4.5816,-2.5062;4.7037,-.6685,-2.4756;-.9483,4.4389,2.7579;4.7037,-.6685,2.4756;-2.0844,1.1211,2.1476;-2.0844,1.1211,-2.1476;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26328089</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00595091</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">0.00185986</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">0.00595091</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185986</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04737297</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">0.00862774</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="0.312786"
                                 y3="-3.015997"
                                 z3="-1.857473"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.010797"
                                 y3="0.153639"
                                 z3="-5.386644"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.511373"
                                 y3="3.092533"
                                 z3="1.732988"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033082"
                                 y3="-0.70054"
                                 z3="1.923472"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.00659"
                                 y3="-0.063963"
                                 z3="-3.647672"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.488378"
                                 y3="2.503424"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.00659"
                                 y3="-0.063963"
                                 z3="3.647672"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.81293"
                                 y3="3.656472"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.010797"
                                 y3="0.153639"
                                 z3="5.386644"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.312786"
                                 y3="-3.015997"
                                 z3="1.857473"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033082"
                                 y3="-0.70054"
                                 z3="-1.923472"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.511373"
                                 y3="3.092533"
                                 z3="-1.732988"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.598451"
                                 y3="-0.740023"
                                 z3="-1.284372"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.600521"
                                 y3="-0.339056"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.283432"
                                 y3="1.447684"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.598451"
                                 y3="-0.740023"
                                 z3="1.284372"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.415948"
                                 y3="-3.142139"
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                           <atom elementType="O"
                                 id="a18"
                                 x3="0.145141"
                                 y3="1.765781"
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                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.718158"
                                 y3="-0.137912"
                                 z3="3.20577"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.922228"
                                 y3="1.357979"
                                 z3="-1.35258"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.175882"
                                 y3="2.064375"
                                 z3="-1.77794"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.292836"
                                 y3="-0.841519"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.175882"
                                 y3="2.064375"
                                 z3="1.77794"/>
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                                 y3="-3.256274"
                                 z3="0.0000"/>
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                                 y3="1.765781"
                                 z3="2.998713"/>
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                                 y3="-3.142139"
                                 z3="-1.639174"/>
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                                 y3="1.357979"
                                 z3="1.35258"/>
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                                 id="a28"
                                 x3="-1.718158"
                                 y3="-0.137912"
                                 z3="-3.20577"/>
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                                 id="a29"
                                 x3="2.104702"
                                 y3="-0.082502"
                                 z3="-3.427476"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.943414"
                                 y3="4.437089"
                                 z3="-2.759282"/>
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                                 id="a31"
                                 x3="1.268735"
                                 y3="3.538786"
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                                 y3="-2.007721"
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                                 y3="-2.43898"
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                                 z3="0.0000"/>
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                                 x3="2.553745"
                                 y3="-2.43898"
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                                 y3="-0.099174"
                                 z3="0.0000"/>
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                                 y3="-4.5911"
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                                 id="a38"
                                 x3="2.104702"
                                 y3="-0.082502"
                                 z3="3.427476"/>
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                                 id="a39"
                                 x3="0.258094"
                                 y3="-2.007721"
                                 z3="-3.534707"/>
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                                 id="a40"
                                 x3="1.268735"
                                 y3="3.538786"
                                 z3="1.308633"/>
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                                 id="a41"
                                 x3="0.758731"
                                 y3="-4.5911"
                                 z3="-2.504225"/>
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                                 y3="-0.67146"
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                                 x3="-0.943414"
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                                 x3="4.700453"
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                                 id="a46"
                                 x3="-2.094047"
                                 y3="1.120351"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3128,-3.016,-1.8575;.0108,.1536,-5.3866;-.5114,3.0925,1.733;3.0331,-.7005,1.9235;.0066,-.064,-3.6477;2.4884,2.5034,0;.0066,-.064,3.6477;3.8129,3.6565,0;.0108,.1536,5.3866;.3128,-3.016,1.8575;3.0331,-.7005,-1.9235;-.5114,3.0925,-1.733;.5985,-.74,-1.2844;-1.6005,-.3391,0;.2834,1.4477,0;.5985,-.74,1.2844;-1.4159,-3.1421,1.6392;.1451,1.7658,-2.9987;-1.7182,-.1379,3.2058;2.9222,1.358,-1.3526;-2.1759,2.0644,-1.7779;3.2928,-.8415,0;-2.1759,2.0644,1.7779;.8172,-3.2563,0;.1451,1.7658,2.9987;-1.4159,-3.1421,-1.6392;2.9222,1.358,1.3526;-1.7182,-.1379,-3.2058;2.1047,-.0825,-3.4275;-.9434,4.4371,-2.7593;1.2687,3.5388,-1.3086;.2581,-2.0077,3.5347;2.5537,-2.439,-2.0906;-1.0878,3.793,0;2.5537,-2.439,2.0906;-.1239,-.0992,0;.7587,-4.5911,2.5042;2.1047,-.0825,3.4275;.2581,-2.0077,-3.5347;1.2687,3.5388,1.3086;.7587,-4.5911,-2.5042;4.7005,-.6715,-2.4736;-.9434,4.4371,2.7593;4.7005,-.6715,2.4736;-2.094,1.1204,2.1025;-2.094,1.1204,-2.1025;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26360565</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00682056</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">0.00174778</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">0.00682056</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00174778</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02557094</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">0.00452089</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>
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                                 id="a1"
                                 x3="0.316921"
                                 y3="-3.021595"
                                 z3="-1.85665"/>
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                                 id="a2"
                                 x3="0.010213"
                                 y3="0.157225"
                                 z3="-5.379966"/>
                           <atom elementType="Mo"
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                                 x3="-0.509443"
                                 y3="3.093757"
                                 z3="1.732908"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033031"
                                 y3="-0.700834"
                                 z3="1.924295"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.001518"
                                 y3="-0.06826"
                                 z3="-3.641698"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.490264"
                                 y3="2.505225"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="0.001518"
                                 y3="-0.06826"
                                 z3="3.641698"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.812405"
                                 y3="3.660708"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.010213"
                                 y3="0.157225"
                                 z3="5.379966"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.316921"
                                 y3="-3.021595"
                                 z3="1.85665"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033031"
                                 y3="-0.700834"
                                 z3="-1.924295"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.509443"
                                 y3="3.093757"
                                 z3="-1.732908"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.598537"
                                 y3="-0.735029"
                                 z3="-1.285693"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.600285"
                                 y3="-0.332764"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.286326"
                                 y3="1.451708"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.598537"
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                                 z3="-2.995324"/>
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                                 z3="3.203534"/>
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                                 y3="1.359605"
                                 z3="-1.352133"/>
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                                 x3="-2.180494"
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                                 z3="-1.769835"/>
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                                 y3="-0.842185"
                                 z3="0.0000"/>
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                                 x3="-2.180494"
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                                 id="a24"
                                 x3="0.82668"
                                 y3="-3.256055"
                                 z3="0.0000"/>
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                                 id="a25"
                                 x3="0.138902"
                                 y3="1.765497"
                                 z3="2.995324"/>
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                                 x3="-1.411728"
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                                 y3="-2.010888"
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                                 x3="2.551058"
                                 y3="-2.440009"
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                                 id="a34"
                                 x3="-1.084362"
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                                 z3="0.0000"/>
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                                 x3="2.551058"
                                 y3="-2.440009"
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                                 x3="-0.122813"
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                                 z3="0.0000"/>
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                                 x3="0.759525"
                                 y3="-4.597784"
                                 z3="2.502467"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.102278"
                                 y3="-0.080565"
                                 z3="3.423807"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.258866"
                                 y3="-2.010888"
                                 z3="-3.533673"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.270845"
                                 y3="3.53996"
                                 z3="1.307572"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.759525"
                                 y3="-4.597784"
                                 z3="-2.502467"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.699675"
                                 y3="-0.676385"
                                 z3="-2.477057"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.941274"
                                 y3="4.437356"
                                 z3="2.760692"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.699675"
                                 y3="-0.676385"
                                 z3="2.477057"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.100462"
                                 y3="1.12204"
                                 z3="2.079126"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.100462"
                                 y3="1.12204"
                                 z3="-2.079126"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3169,-3.0216,-1.8566;.0102,.1572,-5.38;-.5094,3.0938,1.7329;3.033,-.7008,1.9243;.0015,-.0683,-3.6417;2.4903,2.5052,0;.0015,-.0683,3.6417;3.8124,3.6607,0;.0102,.1572,5.38;.3169,-3.0216,1.8566;3.033,-.7008,-1.9243;-.5094,3.0938,-1.7329;.5985,-.735,-1.2857;-1.6003,-.3328,0;.2863,1.4517,0;.5985,-.735,1.2857;-1.4117,-3.1466,1.6358;.1389,1.7655,-2.9953;-1.7226,-.1424,3.2035;2.9296,1.3596,-1.3521;-2.1805,2.0711,-1.7698;3.2939,-.8422,0;-2.1805,2.0711,1.7698;.8267,-3.2561,0;.1389,1.7655,2.9953;-1.4117,-3.1466,-1.6358;2.9296,1.3596,1.3521;-1.7226,-.1424,-3.2035;2.1023,-.0806,-3.4238;-.9413,4.4374,-2.7607;1.2708,3.54,-1.3076;.2589,-2.0109,3.5337;2.5511,-2.44,-2.0914;-1.0844,3.797,0;2.5511,-2.44,2.0914;-.1228,-.0949,0;.7595,-4.5978,2.5025;2.1023,-.0806,3.4238;.2589,-2.0109,-3.5337;1.2708,3.54,1.3076;.7595,-4.5978,-2.5025;4.6997,-.6764,-2.4771;-.9413,4.4374,2.7607;4.6997,-.6764,2.4771;-2.1005,1.122,2.0791;-2.1005,1.122,-2.0791;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26383501</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00690443</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">0.00165483</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">0.00690443</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165483</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03532689</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">0.00688269</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="0.324074"
                                 y3="-3.026994"
                                 z3="-1.853753"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.005946"
                                 y3="0.161041"
                                 z3="-5.370228"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.508769"
                                 y3="3.096968"
                                 z3="1.73233"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033999"
                                 y3="-0.705037"
                                 z3="1.926144"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.004408"
                                 y3="-0.075025"
                                 z3="-3.632181"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.493186"
                                 y3="2.506525"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.004408"
                                 y3="-0.075025"
                                 z3="3.632181"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.812979"
                                 y3="3.664549"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.005946"
                                 y3="0.161041"
                                 z3="5.370228"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.324074"
                                 y3="-3.026994"
                                 z3="1.853753"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033999"
                                 y3="-0.705037"
                                 z3="-1.926144"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.508769"
                                 y3="3.096968"
                                 z3="-1.73233"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.596864"
                                 y3="-0.728299"
                                 z3="-1.289153"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.60146"
                                 y3="-0.324263"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.286533"
                                 y3="1.455734"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.596864"
                                 y3="-0.728299"
                                 z3="1.289153"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.403864"
                                 y3="-3.150949"
                                 z3="1.626176"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.130084"
                                 y3="1.766895"
                                 z3="-2.990889"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.726987"
                                 y3="-0.150356"
                                 z3="3.195215"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.938268"
                                 y3="1.36038"
                                 z3="-1.351025"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.188362"
                                 y3="2.082467"
                                 z3="-1.762441"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.302314"
                                 y3="-0.846947"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.188362"
                                 y3="2.082467"
                                 z3="1.762441"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.846295"
                                 y3="-3.248777"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.130084"
                                 y3="1.766895"
                                 z3="2.990889"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.403864"
                                 y3="-3.150949"
                                 z3="-1.626176"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.938268"
                                 y3="1.36038"
                                 z3="1.351025"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.726987"
                                 y3="-0.150356"
                                 z3="-3.195215"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.099118"
                                 y3="-0.078414"
                                 z3="-3.418911"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.938545"
                                 y3="4.439598"
                                 z3="-2.762594"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.272304"
                                 y3="3.540504"
                                 z3="-1.304144"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.257793"
                                 y3="-2.015857"
                                 z3="3.533032"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.548034"
                                 y3="-2.443553"
                                 z3="-2.094283"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.081865"
                                 y3="3.805679"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.548034"
                                 y3="-2.443553"
                                 z3="2.094283"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.122543"
                                 y3="-0.08996"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.763898"
                                 y3="-4.605341"
                                 z3="2.496425"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.099118"
                                 y3="-0.078414"
                                 z3="3.418911"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.257793"
                                 y3="-2.015857"
                                 z3="-3.533032"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.272304"
                                 y3="3.540504"
                                 z3="1.304144"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.763898"
                                 y3="-4.605341"
                                 z3="-2.496425"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.698386"
                                 y3="-0.686121"
                                 z3="-2.487394"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.938545"
                                 y3="4.439598"
                                 z3="2.762594"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.698386"
                                 y3="-0.686121"
                                 z3="2.487394"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.109545"
                                 y3="1.127285"
                                 z3="2.045926"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.109545"
                                 y3="1.127285"
                                 z3="-2.045926"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)27-2(12,13)29-4(16,17)32-7(22,23)34-5(18,19)30-3(14,15,28-1)31-6(20,21)35-8(24,25,33-4)39-9(26,36-5,37-6)38-7;1-5(2,3)4/h18,22H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOO1OO1P4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s11;s3s12;s4;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3241,-3.027,-1.8538;.0059,.161,-5.3702;-.5088,3.097,1.7323;3.034,-.705,1.9261;-.0044,-.075,-3.6322;2.4932,2.5065,0;-.0044,-.075,3.6322;3.813,3.6645,0;.0059,.161,5.3702;.3241,-3.027,1.8538;3.034,-.705,-1.9261;-.5088,3.097,-1.7323;.5969,-.7283,-1.2892;-1.6015,-.3243,0;.2865,1.4557,0;.5969,-.7283,1.2892;-1.4039,-3.1509,1.6262;.1301,1.7669,-2.9909;-1.727,-.1504,3.1952;2.9383,1.3604,-1.351;-2.1884,2.0825,-1.7624;3.3023,-.8469,0;-2.1884,2.0825,1.7624;.8463,-3.2488,0;.1301,1.7669,2.9909;-1.4039,-3.1509,-1.6262;2.9383,1.3604,1.351;-1.727,-.1504,-3.1952;2.0991,-.0784,-3.4189;-.9385,4.4396,-2.7626;1.2723,3.5405,-1.3041;.2578,-2.0159,3.533;2.548,-2.4436,-2.0943;-1.0819,3.8057,0;2.548,-2.4436,2.0943;-.1225,-.09,0;.7639,-4.6053,2.4964;2.0991,-.0784,3.4189;.2578,-2.0159,-3.533;1.2723,3.5405,1.3041;.7639,-4.6053,-2.4964;4.6984,-.6861,-2.4874;-.9385,4.4396,2.7626;4.6984,-.6861,2.4874;-2.1095,1.1273,2.0459;-2.1095,1.1273,-2.0459;/R:/0/N:1,10,5,7,12,11,3,4,6,26,41,17,37,2,28,9,19,21,30,33,42,23,43,35,44,8,24,39,32,18,29,25,38,34,22,31,20,40,27;13,14,15,16,36/E:(1,2)(3,4)(5,7)(6,8)(10,11,12,13)(14,15,16,17)(18,22)(19,23)(20,21,24,25)(28,29)(30,32)(31,33)(36,38)(37,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1,20.1,21.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-14.26413985</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484490</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">0.00130941</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">0.00484490</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130941</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01385159</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">0.00344937</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="0.328372"
                                 y3="-3.025498"
                                 z3="-1.851943"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000739"
                                 y3="0.158362"
                                 z3="-5.366863"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.510294"
                                 y3="3.099515"
                                 z3="1.731789"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.034588"
                                 y3="-0.709798"
                                 z3="1.926696"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.004281"
                                 y3="-0.077693"
                                 z3="-3.628165"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.495019"
                                 y3="2.505889"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.004281"
                                 y3="-0.077693"
                                 z3="3.628165"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.816216"
                                 y3="3.66261"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.000739"
                                 y3="0.158362"
                                 z3="5.366863"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.328372"
                                 y3="-3.025498"
                                 z3="1.851943"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.034588"
                                 y3="-0.709798"
                                 z3="-1.926696"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.510294"
                                 y3="3.099515"
                                 z3="-1.731789"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.592705"
                                 y3="-0.727045"
                                 z3="-1.291639"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.605696"
                                 y3="-0.3255"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.281797"
                                 y3="1.455318"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.592705"
                                 y3="-0.727045"
                                 z3="1.291639"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.398718"
                                 y3="-3.149792"
                                 z3="1.619527"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.127951"
                                 y3="1.768346"
                                 z3="-2.989544"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.726243"
                                 y3="-0.153368"
                                 z3="3.187639"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.937515"
                                 y3="1.358841"
                                 z3="-1.35058"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.191081"
                                 y3="2.087703"
                                 z3="-1.762798"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.307625"
                                 y3="-0.848762"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.191081"
                                 y3="2.087703"
                                 z3="1.762798"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.857812"
                                 y3="-3.238247"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.127951"
                                 y3="1.768346"
                                 z3="2.989544"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.398718"
                                 y3="-3.149792"
                                 z3="-1.619527"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.937515"
                                 y3="1.358841"
                                 z3="1.35058"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.726243"
                                 y3="-0.153368"
                                 z3="-3.187639"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.098799"
                                 y3="-0.078651"
                                 z3="-3.418184"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.936531"
                                 y3="4.442312"
                                 z3="-2.763289"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.272435"
                                 y3="3.53968"
                                 z3="-1.302699"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.255407"
                                 y3="-2.017838"
                                 z3="3.534715"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.547545"
                                 y3="-2.445988"
                                 z3="-2.096751"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.082117"
                                 y3="3.810635"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.547545"
                                 y3="-2.445988"
                                 z3="2.096751"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.126542"
                                 y3="-0.090038"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.768654"
                                 y3="-4.604805"
                                 z3="2.492611"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.098799"
                                 y3="-0.078651"
                                 z3="3.418184"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.255407"
                                 y3="-2.017838"
                                 z3="-3.534715"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.272435"
                                 y3="3.53968"
                                 z3="1.302699"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.768654"
                                 y3="-4.604805"
                                 z3="-2.492611"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.696573"
                                 y3="-0.689728"
                                 z3="-2.49434"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.936531"
                                 y3="4.442312"
                                 z3="2.763289"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.696573"
                                 y3="-0.689728"
                                 z3="2.49434"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.110184"
                                 y3="1.129953"
                                 z3="2.034181"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.110184"
                                 y3="1.129953"
                                 z3="-2.034181"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3284,-3.0255,-1.8519;.0007,.1584,-5.3669;-.5103,3.0995,1.7318;3.0346,-.7098,1.9267;-.0043,-.0777,-3.6282;2.495,2.5059,0;-.0043,-.0777,3.6282;3.8162,3.6626,0;.0007,.1584,5.3669;.3284,-3.0255,1.8519;3.0346,-.7098,-1.9267;-.5103,3.0995,-1.7318;.5927,-.727,-1.2916;-1.6057,-.3255,0;.2818,1.4553,0;.5927,-.727,1.2916;-1.3987,-3.1498,1.6195;.128,1.7683,-2.9895;-1.7262,-.1534,3.1876;2.9375,1.3588,-1.3506;-2.1911,2.0877,-1.7628;3.3076,-.8488,0;-2.1911,2.0877,1.7628;.8578,-3.2382,0;.128,1.7683,2.9895;-1.3987,-3.1498,-1.6195;2.9375,1.3588,1.3506;-1.7262,-.1534,-3.1876;2.0988,-.0787,-3.4182;-.9365,4.4423,-2.7633;1.2724,3.5397,-1.3027;.2554,-2.0178,3.5347;2.5475,-2.446,-2.0968;-1.0821,3.8106,0;2.5475,-2.446,2.0968;-.1265,-.09,0;.7687,-4.6048,2.4926;2.0988,-.0787,3.4182;.2554,-2.0178,-3.5347;1.2724,3.5397,1.3027;.7687,-4.6048,-2.4926;4.6966,-.6897,-2.4943;-.9365,4.4423,2.7633;4.6966,-.6897,2.4943;-2.1102,1.13,2.0342;-2.1102,1.13,-2.0342;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26424729</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00413813</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">0.00099278</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">0.00413813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099278</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01144963</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">0.00253502</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="0.331295"
                                 y3="-3.025271"
                                 z3="-1.85133"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.004404"
                                 y3="0.153266"
                                 z3="-5.36372"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.510231"
                                 y3="3.101144"
                                 z3="1.731535"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.034293"
                                 y3="-0.71161"
                                 z3="1.926368"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.005222"
                                 y3="-0.079868"
                                 z3="-3.624534"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.497338"
                                 y3="2.505807"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.005222"
                                 y3="-0.079868"
                                 z3="3.624534"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.819802"
                                 y3="3.661324"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.004404"
                                 y3="0.153266"
                                 z3="5.36372"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.331295"
                                 y3="-3.025271"
                                 z3="1.85133"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.034293"
                                 y3="-0.71161"
                                 z3="-1.926368"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.510231"
                                 y3="3.101144"
                                 z3="-1.731535"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.588822"
                                 y3="-0.727072"
                                 z3="-1.291878"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.609427"
                                 y3="-0.323608"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.279671"
                                 y3="1.454989"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.588822"
                                 y3="-0.727072"
                                 z3="1.291878"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.395433"
                                 y3="-3.149422"
                                 z3="1.616534"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.126698"
                                 y3="1.767462"
                                 z3="-2.98742"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.725686"
                                 y3="-0.157148"
                                 z3="3.180522"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.936137"
                                 y3="1.358882"
                                 z3="-1.350998"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.192521"
                                 y3="2.091341"
                                 z3="-1.760076"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.308556"
                                 y3="-0.847213"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.192521"
                                 y3="2.091341"
                                 z3="1.760076"/>
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                                 x3="0.86239"
                                 y3="-3.233403"
                                 z3="0.0000"/>
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                                 y3="1.358882"
                                 z3="1.350998"/>
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                                 x3="-1.725686"
                                 y3="-0.157148"
                                 z3="-3.180522"/>
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                                 id="a29"
                                 x3="2.098807"
                                 y3="-0.079186"
                                 z3="-3.417745"/>
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                                 id="a30"
                                 x3="-0.934569"
                                 y3="4.443252"
                                 z3="-2.764548"/>
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                                 id="a31"
                                 x3="1.27389"
                                 y3="3.539173"
                                 z3="-1.304488"/>
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                                 y3="-2.019731"
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                                 z3="0.0000"/>
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                                 y3="-2.446698"
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                                 y3="-0.079186"
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                                 id="a39"
                                 x3="0.255075"
                                 y3="-2.019731"
                                 z3="-3.535259"/>
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                                 id="a40"
                                 x3="1.27389"
                                 y3="3.539173"
                                 z3="1.304488"/>
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                                 id="a41"
                                 x3="0.771898"
                                 y3="-4.605133"
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                                 id="a46"
                                 x3="-2.110181"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3313,-3.0253,-1.8513;-.0044,.1533,-5.3637;-.5102,3.1011,1.7315;3.0343,-.7116,1.9264;-.0052,-.0799,-3.6245;2.4973,2.5058,0;-.0052,-.0799,3.6245;3.8198,3.6613,0;-.0044,.1533,5.3637;.3313,-3.0253,1.8513;3.0343,-.7116,-1.9264;-.5102,3.1011,-1.7315;.5888,-.7271,-1.2919;-1.6094,-.3236,0;.2797,1.455,0;.5888,-.7271,1.2919;-1.3954,-3.1494,1.6165;.1267,1.7675,-2.9874;-1.7257,-.1571,3.1805;2.9361,1.3589,-1.351;-2.1925,2.0913,-1.7601;3.3086,-.8472,0;-2.1925,2.0913,1.7601;.8624,-3.2334,0;.1267,1.7675,2.9874;-1.3954,-3.1494,-1.6165;2.9361,1.3589,1.351;-1.7257,-.1571,-3.1805;2.0988,-.0792,-3.4177;-.9346,4.4433,-2.7645;1.2739,3.5392,-1.3045;.2551,-2.0197,3.5353;2.5475,-2.4467,-2.0973;-1.0791,3.8152,0;2.5475,-2.4467,2.0973;-.1299,-.0898,0;.7719,-4.6051,2.4904;2.0988,-.0792,3.4177;.2551,-2.0197,-3.5353;1.2739,3.5392,1.3045;.7719,-4.6051,-2.4904;4.6952,-.6883,-2.4958;-.9346,4.4433,2.7645;4.6952,-.6883,2.4958;-2.1102,1.1337,2.0248;-2.1102,1.1337,-2.0248;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26429834</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00406892</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">0.00090944</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">0.00406892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090944</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01658436</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">0.00355905</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">
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                                 id="a1"
                                 x3="0.335682"
                                 y3="-3.02702"
                                 z3="-1.851443"/>
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                                 id="a2"
                                 x3="-0.009809"
                                 y3="0.146999"
                                 z3="-5.358861"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.508812"
                                 y3="3.10306"
                                 z3="1.731574"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033026"
                                 y3="-0.711532"
                                 z3="1.92532"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.007558"
                                 y3="-0.08287"
                                 z3="-3.619271"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.500753"
                                 y3="2.506674"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.007558"
                                 y3="-0.08287"
                                 z3="3.619271"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.824761"
                                 y3="3.660234"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.009809"
                                 y3="0.146999"
                                 z3="5.358861"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.335682"
                                 y3="-3.02702"
                                 z3="1.851443"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033026"
                                 y3="-0.711532"
                                 z3="-1.92532"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.508812"
                                 y3="3.10306"
                                 z3="-1.731574"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.583159"
                                 y3="-0.726652"
                                 z3="-1.291397"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.615068"
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                           <atom elementType="O"
                                 id="a15"
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                                 y3="1.455883"
                                 z3="0.0000"/>
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                                 z3="-2.983937"/>
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                                 y3="1.359768"
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                                 z3="-1.754362"/>
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                                 y3="-0.842675"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.194282"
                                 y3="2.096926"
                                 z3="1.754362"/>
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                                 id="a24"
                                 x3="0.866166"
                                 y3="-3.231155"
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                                 id="a25"
                                 x3="0.124228"
                                 y3="1.76492"
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                                 x3="-1.390911"
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                                 y3="-2.022939"
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                                 x3="2.546527"
                                 y3="-2.446921"
                                 z3="-2.096851"/>
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                                 x3="-1.072498"
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                                 z3="0.0000"/>
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                                 x3="2.546527"
                                 y3="-2.446921"
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                                 x3="-0.134687"
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                                 z3="0.0000"/>
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                                 x3="0.775226"
                                 y3="-4.607997"
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                                 id="a38"
                                 x3="2.09806"
                                 y3="-0.080038"
                                 z3="3.416444"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.256508"
                                 y3="-2.022939"
                                 z3="-3.535394"/>
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                                 id="a40"
                                 x3="1.276951"
                                 y3="3.538567"
                                 z3="1.307752"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.775226"
                                 y3="-4.607997"
                                 z3="-2.488359"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.693532"
                                 y3="-0.684122"
                                 z3="-2.494253"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.93091"
                                 y3="4.443789"
                                 z3="2.76732"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.693532"
                                 y3="-0.684122"
                                 z3="2.494253"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.109936"
                                 y3="1.136899"
                                 z3="2.010007"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.109936"
                                 y3="1.136899"
                                 z3="-2.010007"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3357,-3.027,-1.8514;-.0098,.147,-5.3589;-.5088,3.1031,1.7316;3.033,-.7115,1.9253;-.0076,-.0829,-3.6193;2.5008,2.5067,0;-.0076,-.0829,3.6193;3.8248,3.6602,0;-.0098,.147,5.3589;.3357,-3.027,1.8514;3.033,-.7115,-1.9253;-.5088,3.1031,-1.7316;.5832,-.7267,-1.2914;-1.6151,-.3169,0;.2779,1.4559,0;.5832,-.7267,1.2914;-1.3909,-3.1518,1.6147;.1242,1.7649,-2.9839;-1.7266,-.1618,3.1736;2.9349,1.3598,-1.3518;-2.1943,2.0969,-1.7544;3.3066,-.8427,0;-2.1943,2.0969,1.7544;.8662,-3.2312,0;.1242,1.7649,2.9839;-1.3909,-3.1518,-1.6147;2.9349,1.3598,1.3518;-1.7266,-.1618,-3.1736;2.0981,-.08,-3.4164;-.9309,4.4438,-2.7673;1.277,3.5386,-1.3078;.2565,-2.0229,3.5354;2.5465,-2.4469,-2.0969;-1.0725,3.8222,0;2.5465,-2.4469,2.0969;-.1347,-.0877,0;.7752,-4.608,2.4884;2.0981,-.08,3.4164;.2565,-2.0229,-3.5354;1.277,3.5386,1.3078;.7752,-4.608,-2.4884;4.6935,-.6841,-2.4943;-.9309,4.4438,2.7673;4.6935,-.6841,2.4943;-2.1099,1.1369,2.01;-2.1099,1.1369,-2.01;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26433743</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00364526</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">0.00085804</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">0.00364526</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085804</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01337200</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">0.00234380</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="0.337764"
                                 y3="-3.029573"
                                 z3="-1.851922"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.011804"
                                 y3="0.144116"
                                 z3="-5.355998"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.507279"
                                 y3="3.10449"
                                 z3="1.731794"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.032633"
                                 y3="-0.710679"
                                 z3="1.924942"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.009949"
                                 y3="-0.084636"
                                 z3="-3.616179"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.503342"
                                 y3="2.507746"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.009949"
                                 y3="-0.084636"
                                 z3="3.616179"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.827118"
                                 y3="3.661241"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.011804"
                                 y3="0.144116"
                                 z3="5.355998"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.337764"
                                 y3="-3.029573"
                                 z3="1.851922"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.032633"
                                 y3="-0.710679"
                                 z3="-1.924942"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.507279"
                                 y3="3.10449"
                                 z3="-1.731794"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.580253"
                                 y3="-0.726326"
                                 z3="-1.291003"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.616965"
                                 y3="-0.312929"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.277982"
                                 y3="1.457161"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.580253"
                                 y3="-0.726326"
                                 z3="1.291003"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.389166"
                                 y3="-3.154236"
                                 z3="1.614438"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.122309"
                                 y3="1.763011"
                                 z3="-2.981576"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.728488"
                                 y3="-0.165238"
                                 z3="3.172218"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.935711"
                                 y3="1.3611"
                                 z3="-1.352278"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.195663"
                                 y3="2.100953"
                                 z3="-1.750856"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.305262"
                                 y3="-0.839328"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.195663"
                                 y3="2.100953"
                                 z3="1.750856"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.866599"
                                 y3="-3.232568"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.122309"
                                 y3="1.763011"
                                 z3="2.981576"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.389166"
                                 y3="-3.154236"
                                 z3="-1.614438"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.935711"
                                 y3="1.3611"
                                 z3="1.352278"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.728488"
                                 y3="-0.165238"
                                 z3="-3.172218"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.097636"
                                 y3="-0.080519"
                                 z3="-3.415295"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.929034"
                                 y3="4.443806"
                                 z3="-2.769406"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.278607"
                                 y3="3.539087"
                                 z3="-1.30931"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.25822"
                                 y3="-2.025124"
                                 z3="3.534705"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.54587"
                                 y3="-2.446889"
                                 z3="-2.095952"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.06843"
                                 y3="3.826207"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.54587"
                                 y3="-2.446889"
                                 z3="2.095952"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.13619"
                                 y3="-0.085863"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.776563"
                                 y3="-4.61146"
                                 z3="2.487259"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.097636"
                                 y3="-0.080519"
                                 z3="3.415295"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.25822"
                                 y3="-2.025124"
                                 z3="-3.534705"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.278607"
                                 y3="3.539087"
                                 z3="1.30931"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.776563"
                                 y3="-4.61146"
                                 z3="-2.487259"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.693506"
                                 y3="-0.681659"
                                 z3="-2.492368"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.929034"
                                 y3="4.443806"
                                 z3="2.769406"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.693506"
                                 y3="-0.681659"
                                 z3="2.492368"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.111041"
                                 y3="1.139404"
                                 z3="1.998412"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.111041"
                                 y3="1.139404"
                                 z3="-1.998412"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3378,-3.0296,-1.8519;-.0118,.1441,-5.356;-.5073,3.1045,1.7318;3.0326,-.7107,1.9249;-.0099,-.0846,-3.6162;2.5033,2.5077,0;-.0099,-.0846,3.6162;3.8271,3.6612,0;-.0118,.1441,5.356;.3378,-3.0296,1.8519;3.0326,-.7107,-1.9249;-.5073,3.1045,-1.7318;.5803,-.7263,-1.291;-1.617,-.3129,0;.278,1.4572,0;.5803,-.7263,1.291;-1.3892,-3.1542,1.6144;.1223,1.763,-2.9816;-1.7285,-.1652,3.1722;2.9357,1.3611,-1.3523;-2.1957,2.101,-1.7509;3.3053,-.8393,0;-2.1957,2.101,1.7509;.8666,-3.2326,0;.1223,1.763,2.9816;-1.3892,-3.1542,-1.6144;2.9357,1.3611,1.3523;-1.7285,-.1652,-3.1722;2.0976,-.0805,-3.4153;-.929,4.4438,-2.7694;1.2786,3.5391,-1.3093;.2582,-2.0251,3.5347;2.5459,-2.4469,-2.096;-1.0684,3.8262,0;2.5459,-2.4469,2.096;-.1362,-.0859,0;.7766,-4.6115,2.4873;2.0976,-.0805,3.4153;.2582,-2.0251,-3.5347;1.2786,3.5391,1.3093;.7766,-4.6115,-2.4873;4.6935,-.6817,-2.4924;-.929,4.4438,2.7694;4.6935,-.6817,2.4924;-2.111,1.1394,1.9984;-2.111,1.1394,-1.9984;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26440823</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00351035</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">0.00079487</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">0.00351035</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079487</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02309970</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">0.00366495</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="0.340602"
                                 y3="-3.033956"
                                 z3="-1.853075"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.013748"
                                 y3="0.142015"
                                 z3="-5.351802"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.50527"
                                 y3="3.106922"
                                 z3="1.731888"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.03286"
                                 y3="-0.709383"
                                 z3="1.924852"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.013824"
                                 y3="-0.086329"
                                 z3="-3.611749"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.507162"
                                 y3="2.509472"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.013824"
                                 y3="-0.086329"
                                 z3="3.611749"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.830536"
                                 y3="3.662934"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.013748"
                                 y3="0.142015"
                                 z3="5.351802"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.340602"
                                 y3="-3.033956"
                                 z3="1.853075"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.03286"
                                 y3="-0.709383"
                                 z3="-1.924852"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.50527"
                                 y3="3.106922"
                                 z3="-1.731888"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.576184"
                                 y3="-0.725729"
                                 z3="-1.290854"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.619768"
                                 y3="-0.307216"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.277726"
                                 y3="1.459018"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.576184"
                                 y3="-0.725729"
                                 z3="1.290854"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.386835"
                                 y3="-3.157162"
                                 z3="1.614875"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.119874"
                                 y3="1.760735"
                                 z3="-2.978197"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.732073"
                                 y3="-0.170587"
                                 z3="3.172104"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.937728"
                                 y3="1.363033"
                                 z3="-1.352705"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.197659"
                                 y3="2.106917"
                                 z3="-1.746556"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.303698"
                                 y3="-0.834475"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.197659"
                                 y3="2.106917"
                                 z3="1.746556"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.866599"
                                 y3="-3.236525"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.119874"
                                 y3="1.760735"
                                 z3="2.978197"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.386835"
                                 y3="-3.157162"
                                 z3="-1.614875"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.937728"
                                 y3="1.363033"
                                 z3="1.352705"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.732073"
                                 y3="-0.170587"
                                 z3="-3.172104"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.097319"
                                 y3="-0.08132"
                                 z3="-3.41333"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.927499"
                                 y3="4.443584"
                                 z3="-2.772456"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.28022"
                                 y3="3.540521"
                                 z3="-1.309924"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.261394"
                                 y3="-2.027808"
                                 z3="3.533183"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.54518"
                                 y3="-2.446958"
                                 z3="-2.093676"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.063654"
                                 y3="3.832204"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.54518"
                                 y3="-2.446958"
                                 z3="2.093676"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.138008"
                                 y3="-0.083137"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.777718"
                                 y3="-4.617264"
                                 z3="2.486525"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.097319"
                                 y3="-0.08132"
                                 z3="3.41333"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.261394"
                                 y3="-2.027808"
                                 z3="-3.533183"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.28022"
                                 y3="3.540521"
                                 z3="1.309924"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.777718"
                                 y3="-4.617264"
                                 z3="-2.486525"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.694621"
                                 y3="-0.679932"
                                 z3="-2.489807"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.927499"
                                 y3="4.443584"
                                 z3="2.772456"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.694621"
                                 y3="-0.679932"
                                 z3="2.489807"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.112931"
                                 y3="1.142026"
                                 z3="1.976987"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.112931"
                                 y3="1.142026"
                                 z3="-1.976987"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3406,-3.034,-1.8531;-.0137,.142,-5.3518;-.5053,3.1069,1.7319;3.0329,-.7094,1.9249;-.0138,-.0863,-3.6117;2.5072,2.5095,0;-.0138,-.0863,3.6117;3.8305,3.6629,0;-.0137,.142,5.3518;.3406,-3.034,1.8531;3.0329,-.7094,-1.9249;-.5053,3.1069,-1.7319;.5762,-.7257,-1.2909;-1.6198,-.3072,0;.2777,1.459,0;.5762,-.7257,1.2909;-1.3868,-3.1572,1.6149;.1199,1.7607,-2.9782;-1.7321,-.1706,3.1721;2.9377,1.363,-1.3527;-2.1977,2.1069,-1.7466;3.3037,-.8345,0;-2.1977,2.1069,1.7466;.8666,-3.2365,0;.1199,1.7607,2.9782;-1.3868,-3.1572,-1.6149;2.9377,1.363,1.3527;-1.7321,-.1706,-3.1721;2.0973,-.0813,-3.4133;-.9275,4.4436,-2.7725;1.2802,3.5405,-1.3099;.2614,-2.0278,3.5332;2.5452,-2.447,-2.0937;-1.0637,3.8322,0;2.5452,-2.447,2.0937;-.138,-.0831,0;.7777,-4.6173,2.4865;2.0973,-.0813,3.4133;.2614,-2.0278,-3.5332;1.2802,3.5405,1.3099;.7777,-4.6173,-2.4865;4.6946,-.6799,-2.4898;-.9275,4.4436,2.7725;4.6946,-.6799,2.4898;-2.1129,1.142,1.977;-2.1129,1.142,-1.977;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26453924</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00338858</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">0.00075570</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">0.00338858</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075570</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02795497</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">0.00394632</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="0.343111"
                                 y3="-3.037734"
                                 z3="-1.854217"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.014551"
                                 y3="0.141754"
                                 z3="-5.347474"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.504165"
                                 y3="3.109555"
                                 z3="1.731494"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.033958"
                                 y3="-0.708416"
                                 z3="1.924912"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.017228"
                                 y3="-0.086637"
                                 z3="-3.607226"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.510615"
                                 y3="2.511113"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.017228"
                                 y3="-0.086637"
                                 z3="3.607226"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.834157"
                                 y3="3.663916"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.014551"
                                 y3="0.141754"
                                 z3="5.347474"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.343111"
                                 y3="-3.037734"
                                 z3="1.854217"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.033958"
                                 y3="-0.708416"
                                 z3="-1.924912"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.504165"
                                 y3="3.109555"
                                 z3="-1.731494"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.571532"
                                 y3="-0.725201"
                                 z3="-1.290745"/>
                           <atom elementType="O"
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                                 x3="-1.623945"
                                 y3="-0.301655"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.275642"
                                 y3="1.460277"
                                 z3="0.0000"/>
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                                 id="a16"
                                 x3="0.571532"
                                 y3="-0.725201"
                                 z3="1.290745"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.384827"
                                 y3="-3.158556"
                                 z3="1.615372"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.118689"
                                 y3="1.759242"
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                                 x3="-1.735279"
                                 y3="-0.175976"
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                                 id="a20"
                                 x3="2.93946"
                                 y3="1.364604"
                                 z3="-1.352884"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.199003"
                                 y3="2.11203"
                                 z3="-1.743437"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.304024"
                                 y3="-0.830455"
                                 z3="0.0000"/>
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                                 x3="-2.199003"
                                 y3="2.11203"
                                 z3="1.743437"/>
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                                 y3="-3.241222"
                                 z3="0.0000"/>
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                                 y3="-0.175976"
                                 z3="-3.17219"/>
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                                 x3="2.097581"
                                 y3="-0.082498"
                                 z3="-3.411291"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.927522"
                                 y3="4.443235"
                                 z3="-2.774963"/>
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                                 id="a31"
                                 x3="1.280795"
                                 y3="3.541929"
                                 z3="-1.308963"/>
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                                 y3="-2.029494"
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                                 x3="-1.060783"
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                                 z3="0.0000"/>
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                                 y3="-2.446936"
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                                 z3="0.0000"/>
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                                 y3="-0.082498"
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                                 id="a39"
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                                 y3="-2.029494"
                                 z3="-3.531029"/>
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                                 id="a40"
                                 x3="1.280795"
                                 y3="3.541929"
                                 z3="1.308963"/>
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                                 id="a41"
                                 x3="0.778426"
                                 y3="-4.622241"
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                                 x3="-0.927522"
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                                 id="a44"
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                                 id="a46"
                                 x3="-2.113471"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3431,-3.0377,-1.8542;-.0146,.1418,-5.3475;-.5042,3.1096,1.7315;3.034,-.7084,1.9249;-.0172,-.0866,-3.6072;2.5106,2.5111,0;-.0172,-.0866,3.6072;3.8342,3.6639,0;-.0146,.1418,5.3475;.3431,-3.0377,1.8542;3.034,-.7084,-1.9249;-.5042,3.1096,-1.7315;.5715,-.7252,-1.2907;-1.6239,-.3017,0;.2756,1.4603,0;.5715,-.7252,1.2907;-1.3848,-3.1586,1.6154;.1187,1.7592,-2.9751;-1.7353,-.176,3.1722;2.9395,1.3646,-1.3529;-2.199,2.112,-1.7434;3.304,-.8305,0;-2.199,2.112,1.7434;.8663,-3.2412,0;.1187,1.7592,2.9751;-1.3848,-3.1586,-1.6154;2.9395,1.3646,1.3529;-1.7353,-.176,-3.1722;2.0976,-.0825,-3.4113;-.9275,4.4432,-2.775;1.2808,3.5419,-1.309;.2646,-2.0295,3.531;2.5448,-2.4469,-2.0899;-1.0608,3.8382,0;2.5448,-2.4469,2.0899;-.1408,-.0811,0;.7784,-4.6222,2.4867;2.0976,-.0825,3.4113;.2646,-2.0295,-3.531;1.2808,3.5419,1.309;.7784,-4.6222,-2.4867;4.6965,-.6805,-2.4882;-.9275,4.4432,2.775;4.6965,-.6805,2.4882;-2.1135,1.1427,1.9507;-2.1135,1.1427,-1.9507;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26465513</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00312345</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">0.00082126</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">0.00312345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082126</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06294403</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">0.00870749</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">
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                                 id="a1"
                                 x3="0.348183"
                                 y3="-3.044169"
                                 z3="-1.855787"/>
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                                 y3="0.142687"
                                 z3="-5.338076"/>
                           <atom elementType="Mo"
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                                 x3="-0.502754"
                                 y3="3.114361"
                                 z3="1.729593"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.036646"
                                 y3="-0.707313"
                                 z3="1.92544"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.024111"
                                 y3="-0.086795"
                                 z3="-3.597487"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.516642"
                                 y3="2.514056"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.024111"
                                 y3="-0.086795"
                                 z3="3.597487"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.841024"
                                 y3="3.665224"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.017306"
                                 y3="0.142687"
                                 z3="5.338076"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.348183"
                                 y3="-3.044169"
                                 z3="1.855787"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.036646"
                                 y3="-0.707313"
                                 z3="-1.92544"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.502754"
                                 y3="3.114361"
                                 z3="-1.729593"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.56284"
                                 y3="-0.723511"
                                 z3="-1.290486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.632487"
                                 y3="-0.288742"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.27118"
                                 y3="1.462832"
                                 z3="0.0000"/>
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                                 y3="-0.723511"
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                                 z3="-1.353031"/>
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                                 z3="-1.734768"/>
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                                 y3="-0.824318"
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                                 x3="-2.200819"
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                                 z3="1.734768"/>
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                                 x3="0.868114"
                                 y3="-3.249625"
                                 z3="0.0000"/>
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                                 x3="0.116993"
                                 y3="1.757027"
                                 z3="2.968923"/>
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                                 z3="-1.614735"/>
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                                 y3="-2.03193"
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                                 x3="2.544386"
                                 y3="-2.446883"
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                                 id="a34"
                                 x3="-1.056051"
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                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.544386"
                                 y3="-2.446883"
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                                 x3="-0.146155"
                                 y3="-0.077452"
                                 z3="0.0000"/>
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                                 x3="0.77938"
                                 y3="-4.630388"
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                                 id="a38"
                                 x3="2.098441"
                                 y3="-0.084551"
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                           <atom elementType="O"
                                 id="a39"
                                 x3="0.270542"
                                 y3="-2.03193"
                                 z3="-3.526472"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.281723"
                                 y3="3.544212"
                                 z3="1.306534"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.77938"
                                 y3="-4.630388"
                                 z3="-2.488044"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.700057"
                                 y3="-0.684927"
                                 z3="-2.487466"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.929612"
                                 y3="4.441943"
                                 z3="2.778446"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.700057"
                                 y3="-0.684927"
                                 z3="2.487466"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.114726"
                                 y3="1.143249"
                                 z3="1.88921"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.114726"
                                 y3="1.143249"
                                 z3="-1.88921"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3482,-3.0442,-1.8558;-.0173,.1427,-5.3381;-.5028,3.1144,1.7296;3.0366,-.7073,1.9254;-.0241,-.0868,-3.5975;2.5166,2.5141,0;-.0241,-.0868,3.5975;3.841,3.6652,0;-.0173,.1427,5.3381;.3482,-3.0442,1.8558;3.0366,-.7073,-1.9254;-.5028,3.1144,-1.7296;.5628,-.7235,-1.2905;-1.6325,-.2887,0;.2712,1.4628,0;.5628,-.7235,1.2905;-1.3804,-3.1591,1.6147;.117,1.757,-2.9689;-1.7407,-.1873,3.1692;2.9431,1.3675,-1.353;-2.2008,2.12,-1.7348;3.3061,-.8243,0;-2.2008,2.12,1.7348;.8681,-3.2496,0;.117,1.757,2.9689;-1.3804,-3.1591,-1.6147;2.9431,1.3675,1.353;-1.7407,-.1873,-3.1692;2.0984,-.0846,-3.4074;-.9296,4.4419,-2.7784;1.2817,3.5442,-1.3065;.2705,-2.0319,3.5265;2.5444,-2.4469,-2.0818;-1.0561,3.8506,0;2.5444,-2.4469,2.0818;-.1462,-.0775,0;.7794,-4.6304,2.488;2.0984,-.0846,3.4074;.2705,-2.0319,-3.5265;1.2817,3.5442,1.3065;.7794,-4.6304,-2.488;4.7001,-.6849,-2.4875;-.9296,4.4419,2.7784;4.7001,-.6849,2.4875;-2.1147,1.1432,1.8892;-2.1147,1.1432,-1.8892;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26485579</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00335576</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">0.00105854</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">0.00335576</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105854</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30129703</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">0.04243907</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="0.376438"
                                 y3="-3.073418"
                                 z3="-1.861135"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.035092"
                                 y3="0.141586"
                                 z3="-5.291977"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.495235"
                                 y3="3.132252"
                                 z3="1.719642"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.046964"
                                 y3="-0.7039"
                                 z3="1.927903"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.056653"
                                 y3="-0.09422"
                                 z3="-3.549996"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.543417"
                                 y3="2.52579"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.056653"
                                 y3="-0.09422"
                                 z3="3.549996"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.870241"
                                 y3="3.671561"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.035092"
                                 y3="0.141586"
                                 z3="5.291977"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.376438"
                                 y3="-3.073418"
                                 z3="1.861135"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.046964"
                                 y3="-0.7039"
                                 z3="-1.927903"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.495235"
                                 y3="3.132252"
                                 z3="-1.719642"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.524786"
                                 y3="-0.714637"
                                 z3="-1.289148"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.66876"
                                 y3="-0.227875"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.254356"
                                 y3="1.475655"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.524786"
                                 y3="-0.714637"
                                 z3="1.289148"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.354011"
                                 y3="-3.162324"
                                 z3="1.605385"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10472"
                                 y3="1.743255"
                                 z3="-2.938624"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.763725"
                                 y3="-0.240874"
                                 z3="3.148266"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.960817"
                                 y3="1.37992"
                                 z3="-1.353689"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.20945"
                                 y3="2.154163"
                                 z3="-1.683025"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.312126"
                                 y3="-0.798713"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.20945"
                                 y3="2.154163"
                                 z3="1.683025"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.88769"
                                 y3="-3.281277"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.10472"
                                 y3="1.743255"
                                 z3="2.938624"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.354011"
                                 y3="-3.162324"
                                 z3="-1.605385"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.960817"
                                 y3="1.37992"
                                 z3="1.353689"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.763725"
                                 y3="-0.240874"
                                 z3="-3.148266"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.101618"
                                 y3="-0.092585"
                                 z3="-3.390297"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.9380"
                                 y3="4.432168"
                                 z3="-2.792578"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.289103"
                                 y3="3.550663"
                                 z3="-1.300329"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.296734"
                                 y3="-2.046169"
                                 z3="3.507758"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.542097"
                                 y3="-2.44716"
                                 z3="-2.049333"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-1.027807"
                                 y3="3.908346"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.542097"
                                 y3="-2.44716"
                                 z3="2.049333"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.168838"
                                 y3="-0.060961"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.789082"
                                 y3="-4.667115"
                                 z3="2.490804"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.101618"
                                 y3="-0.092585"
                                 z3="3.390297"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.296734"
                                 y3="-2.046169"
                                 z3="-3.507758"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.289103"
                                 y3="3.550663"
                                 z3="1.300329"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.789082"
                                 y3="-4.667115"
                                 z3="-2.490804"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.712603"
                                 y3="-0.705763"
                                 z3="-2.486872"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.9380"
                                 y3="4.432168"
                                 z3="2.792578"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.712603"
                                 y3="-0.705763"
                                 z3="2.486872"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.137999"
                                 y3="1.178356"
                                 z3="1.588745"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.137999"
                                 y3="1.178356"
                                 z3="-1.588745"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3764,-3.0734,-1.8611;-.0351,.1416,-5.292;-.4952,3.1323,1.7196;3.047,-.7039,1.9279;-.0567,-.0942,-3.55;2.5434,2.5258,0;-.0567,-.0942,3.55;3.8702,3.6716,0;-.0351,.1416,5.292;.3764,-3.0734,1.8611;3.047,-.7039,-1.9279;-.4952,3.1323,-1.7196;.5248,-.7146,-1.2891;-1.6688,-.2279,0;.2544,1.4757,0;.5248,-.7146,1.2891;-1.354,-3.1623,1.6054;.1047,1.7433,-2.9386;-1.7637,-.2409,3.1483;2.9608,1.3799,-1.3537;-2.2094,2.1542,-1.683;3.3121,-.7987,0;-2.2094,2.1542,1.683;.8877,-3.2813,0;.1047,1.7433,2.9386;-1.354,-3.1623,-1.6054;2.9608,1.3799,1.3537;-1.7637,-.2409,-3.1483;2.1016,-.0926,-3.3903;-.938,4.4322,-2.7926;1.2891,3.5507,-1.3003;.2967,-2.0462,3.5078;2.5421,-2.4472,-2.0493;-1.0278,3.9083,0;2.5421,-2.4472,2.0493;-.1688,-.061,0;.7891,-4.6671,2.4908;2.1016,-.0926,3.3903;.2967,-2.0462,-3.5078;1.2891,3.5507,1.3003;.7891,-4.6671,-2.4908;4.7126,-.7058,-2.4869;-.938,4.4322,2.7926;4.7126,-.7058,2.4869;-2.138,1.1784,1.5887;-2.138,1.1784,-1.5887;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26631238</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00979125</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">0.00337670</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">0.00979125</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337670</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30520368</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">0.04397789</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="0.409865"
                                 y3="-3.103975"
                                 z3="-1.866092"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.052352"
                                 y3="0.134596"
                                 z3="-5.245793"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.48919"
                                 y3="3.14237"
                                 z3="1.709529"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.05558"
                                 y3="-0.6986"
                                 z3="1.929714"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.087049"
                                 y3="-0.106782"
                                 z3="-3.502396"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.567867"
                                 y3="2.538745"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.087049"
                                 y3="-0.106782"
                                 z3="3.502396"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.897884"
                                 y3="3.678109"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.052352"
                                 y3="0.134596"
                                 z3="5.245793"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.409865"
                                 y3="-3.103975"
                                 z3="1.866092"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.05558"
                                 y3="-0.6986"
                                 z3="-1.929714"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.48919"
                                 y3="3.14237"
                                 z3="-1.709529"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.487988"
                                 y3="-0.70541"
                                 z3="-1.287167"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.701944"
                                 y3="-0.164385"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.238728"
                                 y3="1.488466"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.487988"
                                 y3="-0.70541"
                                 z3="1.287167"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.32163"
                                 y3="-3.166261"
                                 z3="1.591727"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.091357"
                                 y3="1.724775"
                                 z3="-2.909264"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.786189"
                                 y3="-0.289132"
                                 z3="3.12728"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.978095"
                                 y3="1.389988"
                                 z3="-1.353665"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.214739"
                                 y3="2.179844"
                                 z3="-1.620841"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.316805"
                                 y3="-0.776474"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.214739"
                                 y3="2.179844"
                                 z3="1.620841"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.913242"
                                 y3="-3.3139"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.091357"
                                 y3="1.724775"
                                 z3="2.909264"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.32163"
                                 y3="-3.166261"
                                 z3="-1.591727"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.978095"
                                 y3="1.389988"
                                 z3="1.353665"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.786189"
                                 y3="-0.289132"
                                 z3="-3.12728"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.10401"
                                 y3="-0.101558"
                                 z3="-3.375768"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.949288"
                                 y3="4.413423"
                                 z3="-2.806597"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.297577"
                                 y3="3.553242"
                                 z3="-1.296672"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.321038"
                                 y3="-2.063084"
                                 z3="3.490399"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.536895"
                                 y3="-2.445798"
                                 z3="-2.01979"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.995999"
                                 y3="3.961428"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.536895"
                                 y3="-2.445798"
                                 z3="2.01979"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.189277"
                                 y3="-0.044405"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.80381"
                                 y3="-4.706049"
                                 z3="2.489488"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.10401"
                                 y3="-0.101558"
                                 z3="3.375768"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.321038"
                                 y3="-2.063084"
                                 z3="-3.490399"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.297577"
                                 y3="3.553242"
                                 z3="1.296672"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.80381"
                                 y3="-4.706049"
                                 z3="-2.489488"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.722862"
                                 y3="-0.724891"
                                 z3="-2.48529"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.949288"
                                 y3="4.413423"
                                 z3="2.806597"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.722862"
                                 y3="-0.724891"
                                 z3="2.48529"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.176285"
                                 y3="1.259971"
                                 z3="1.284642"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.176285"
                                 y3="1.259971"
                                 z3="-1.284642"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.4099,-3.104,-1.8661;-.0524,.1346,-5.2458;-.4892,3.1424,1.7095;3.0556,-.6986,1.9297;-.087,-.1068,-3.5024;2.5679,2.5387,0;-.087,-.1068,3.5024;3.8979,3.6781,0;-.0524,.1346,5.2458;.4099,-3.104,1.8661;3.0556,-.6986,-1.9297;-.4892,3.1424,-1.7095;.488,-.7054,-1.2872;-1.7019,-.1644,0;.2387,1.4885,0;.488,-.7054,1.2872;-1.3216,-3.1663,1.5917;.0914,1.7248,-2.9093;-1.7862,-.2891,3.1273;2.9781,1.39,-1.3537;-2.2147,2.1798,-1.6208;3.3168,-.7765,0;-2.2147,2.1798,1.6208;.9132,-3.3139,0;.0914,1.7248,2.9093;-1.3216,-3.1663,-1.5917;2.9781,1.39,1.3537;-1.7862,-.2891,-3.1273;2.104,-.1016,-3.3758;-.9493,4.4134,-2.8066;1.2976,3.5532,-1.2967;.321,-2.0631,3.4904;2.5369,-2.4458,-2.0198;-.996,3.9614,0;2.5369,-2.4458,2.0198;-.1893,-.0444,0;.8038,-4.706,2.4895;2.104,-.1016,3.3758;.321,-2.0631,-3.4904;1.2976,3.5532,1.2967;.8038,-4.706,-2.4895;4.7229,-.7249,-2.4853;-.9493,4.4134,2.8066;4.7229,-.7249,2.4853;-2.1763,1.26,1.2846;-2.1763,1.26,-1.2846;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26835268</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01925537</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">0.00627551</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">0.01925537</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00627551</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30223170</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">0.04203106</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="0.441497"
                                 y3="-3.126703"
                                 z3="-1.870543"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.055237"
                                 y3="0.117707"
                                 z3="-5.223182"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.490908"
                                 y3="3.130953"
                                 z3="1.700185"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.056624"
                                 y3="-0.678393"
                                 z3="1.926814"/>
                           <atom elementType="Mo"
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                                 x3="-0.100103"
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                           <atom elementType="Mo"
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                                 y3="2.563402"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
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                                 y3="-0.117026"
                                 z3="3.477079"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.919469"
                                 y3="3.686695"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.055237"
                                 y3="0.117707"
                                 z3="5.223182"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.441497"
                                 y3="-3.126703"
                                 z3="1.870543"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.056624"
                                 y3="-0.678393"
                                 z3="-1.926814"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.490908"
                                 y3="3.130953"
                                 z3="-1.700185"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.453242"
                                 y3="-0.68688"
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                           <atom elementType="O"
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                                 y3="-0.07851"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 x3="0.221051"
                                 y3="1.508533"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.453242"
                                 y3="-0.68688"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.290255"
                                 y3="-3.164398"
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                           <atom elementType="O"
                                 id="a18"
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                                 y3="-0.301324"
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                                 y3="1.393153"
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                           <atom elementType="O"
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                                 x3="-2.196166"
                                 y3="2.169015"
                                 z3="-1.545151"/>
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                                 y3="-0.760548"
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                                 y3="-0.111607"
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                                 x3="-0.971211"
                                 y3="4.376081"
                                 z3="-2.818583"/>
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                                 x3="1.311493"
                                 y3="3.546012"
                                 z3="-1.302759"/>
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                                 y3="-0.111607"
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                                 y3="-2.077823"
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                                 id="a40"
                                 x3="1.311493"
                                 y3="3.546012"
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                                 y3="-4.734641"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.4415,-3.1267,-1.8705;-.0552,.1177,-5.2232;-.4909,3.131,1.7002;3.0566,-.6784,1.9268;-.1001,-.117,-3.4771;2.5782,2.5634,0;-.1001,-.117,3.4771;3.9195,3.6867,0;-.0552,.1177,5.2232;.4415,-3.1267,1.8705;3.0566,-.6784,-1.9268;-.4909,3.131,-1.7002;.4532,-.6869,-1.2833;-1.7334,-.0785,0;.2211,1.5085,0;.4532,-.6869,1.2833;-1.2903,-3.1644,1.5738;.0908,1.7051,-2.8989;-1.8075,-.3013,3.1267;2.9864,1.3932,-1.3515;-2.1962,2.169,-1.5452;3.3175,-.7605,0;-2.1962,2.169,1.5452;.9342,-3.3496,0;.0908,1.7051,2.8989;-1.2903,-3.1644,-1.5738;2.9864,1.3932,1.3515;-1.8075,-.3013,-3.1267;2.1052,-.1116,-3.3781;-.9712,4.3761,-2.8186;1.3115,3.546,-1.3028;.3251,-2.0778,3.4808;2.5123,-2.428,-1.9942;-.9592,3.9977,0;2.5123,-2.428,1.9942;-.2074,-.02,0;.8155,-4.7346,2.4907;2.1052,-.1116,3.3781;.3251,-2.0778,-3.4808;1.3115,3.546,1.3028;.8155,-4.7346,-2.4907;4.7217,-.74,-2.4842;-.9712,4.3761,2.8186;4.7217,-.74,2.4842;-2.1877,1.3255,.9849;-2.1877,1.3255,-.9849;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26708265</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01802387</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">0.00701303</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">0.01802387</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00701303</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06615568</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">0.01077829</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">
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                                 id="a1"
                                 x3="0.431877"
                                 y3="-3.118954"
                                 z3="-1.869531"/>
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                                 z3="-5.235189"/>
                           <atom elementType="Mo"
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                                 z3="1.702673"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.054547"
                                 y3="-0.679315"
                                 z3="1.926286"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.092865"
                                 y3="-0.112763"
                                 z3="-3.489426"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.572486"
                                 y3="2.560529"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.092865"
                                 y3="-0.112763"
                                 z3="3.489426"/>
                           <atom elementType="O"
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                                 x3="3.912626"
                                 y3="3.68586"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.04994"
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                                 z3="5.235189"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.431877"
                                 y3="-3.118954"
                                 z3="1.869531"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.054547"
                                 y3="-0.679315"
                                 z3="-1.926286"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.491819"
                                 y3="3.129736"
                                 z3="-1.702673"/>
                           <atom elementType="O"
                                 id="a13"
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                                 y3="-0.687982"
                                 z3="-1.28396"/>
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                                 id="a14"
                                 x3="-1.726199"
                                 y3="-0.091811"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
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                                 y3="1.506571"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
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                                 y3="-0.687982"
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                                 y3="1.391535"
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                                 z3="-1.560528"/>
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                                 x3="3.316215"
                                 y3="-0.765637"
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                                 y3="2.163662"
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                                 id="a24"
                                 x3="0.926088"
                                 y3="-3.341449"
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                                 x3="0.094416"
                                 y3="1.710761"
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                                 y3="-2.072913"
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                                 id="a33"
                                 x3="2.512993"
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                                 id="a34"
                                 x3="-0.967349"
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                                 z3="0.0000"/>
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                                 x3="2.512993"
                                 y3="-2.427767"
                                 z3="2.000623"/>
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                                 z3="0.0000"/>
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                                 x3="0.809963"
                                 y3="-4.724263"
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                                 id="a38"
                                 x3="2.104964"
                                 y3="-0.108778"
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                           <atom elementType="O"
                                 id="a39"
                                 x3="0.318671"
                                 y3="-2.072913"
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                                 id="a40"
                                 x3="1.309861"
                                 y3="3.54602"
                                 z3="1.303887"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.809963"
                                 y3="-4.724263"
                                 z3="-2.493187"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.719213"
                                 y3="-0.735857"
                                 z3="-2.48495"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.967911"
                                 y3="4.381904"
                                 z3="2.815635"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.719213"
                                 y3="-0.735857"
                                 z3="2.48495"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.173513"
                                 y3="1.288644"
                                 z3="1.050852"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.173513"
                                 y3="1.288644"
                                 z3="-1.050852"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.4319,-3.119,-1.8695;-.0499,.1207,-5.2352;-.4918,3.1297,1.7027;3.0545,-.6793,1.9263;-.0929,-.1128,-3.4894;2.5725,2.5605,0;-.0929,-.1128,3.4894;3.9126,3.6859,0;-.0499,.1207,5.2352;.4319,-3.119,1.8695;3.0545,-.6793,-1.9263;-.4918,3.1297,-1.7027;.4618,-.688,-1.284;-1.7262,-.0918,0;.2251,1.5066,0;.4618,-.688,1.284;-1.2999,-3.1632,1.5781;.0944,1.7108,-2.9064;-1.8023,-.2895,3.1343;2.9827,1.3915,-1.3518;-2.1949,2.1637,-1.5605;3.3162,-.7656,0;-2.1949,2.1637,1.5605;.9261,-3.3414,0;.0944,1.7108,2.9064;-1.2999,-3.1632,-1.5781;2.9827,1.3915,1.3518;-1.8023,-.2895,-3.1343;2.105,-.1088,-3.3817;-.9679,4.3819,-2.8156;1.3099,3.546,-1.3039;.3187,-2.0729,3.485;2.513,-2.4278,-2.0006;-.9673,3.9862,0;2.513,-2.4278,2.0006;-.2024,-.0227,0;.81,-4.7243,2.4932;2.105,-.1088,3.3817;.3187,-2.0729,-3.485;1.3099,3.546,1.3039;.81,-4.7243,-2.4932;4.7192,-.7359,-2.4849;-.9679,4.3819,2.8156;4.7192,-.7359,2.4849;-2.1735,1.2886,1.0509;-2.1735,1.2886,-1.0509;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.26908290</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01649618</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">0.00645036</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">0.01649618</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645036</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12496481</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">0.02063630</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="0.4098"
                                 y3="-3.105461"
                                 z3="-1.868375"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.037065"
                                 y3="0.125111"
                                 z3="-5.263452"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.492861"
                                 y3="3.122938"
                                 z3="1.706663"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.05035"
                                 y3="-0.67981"
                                 z3="1.925798"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.080511"
                                 y3="-0.105364"
                                 z3="-3.518452"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.560818"
                                 y3="2.554591"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.080511"
                                 y3="-0.105364"
                                 z3="3.518452"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.893858"
                                 y3="3.689248"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.037065"
                                 y3="0.125111"
                                 z3="5.263452"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.4098"
                                 y3="-3.105461"
                                 z3="1.868375"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.05035"
                                 y3="-0.67981"
                                 z3="-1.925798"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.492861"
                                 y3="3.122938"
                                 z3="-1.706663"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.479269"
                                 y3="-0.688697"
                                 z3="-1.284435"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.710604"
                                 y3="-0.102163"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.240291"
                                 y3="1.504189"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.479269"
                                 y3="-0.688697"
                                 z3="1.284435"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.32185"
                                 y3="-3.161176"
                                 z3="1.587878"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.101117"
                                 y3="1.721021"
                                 z3="-2.92311"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.790087"
                                 y3="-0.26732"
                                 z3="3.158426"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.978379"
                                 y3="1.391186"
                                 z3="-1.352206"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.189951"
                                 y3="2.145505"
                                 z3="-1.575918"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.308636"
                                 y3="-0.775637"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.189951"
                                 y3="2.145505"
                                 z3="1.575918"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.905832"
                                 y3="-3.328005"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.101117"
                                 y3="1.721021"
                                 z3="2.92311"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.32185"
                                 y3="-3.161176"
                                 z3="-1.587878"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.978379"
                                 y3="1.391186"
                                 z3="1.352206"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.790087"
                                 y3="-0.26732"
                                 z3="-3.158426"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.107005"
                                 y3="-0.100197"
                                 z3="-3.389976"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.967192"
                                 y3="4.385949"
                                 z3="-2.809166"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.306642"
                                 y3="3.545952"
                                 z3="-1.310121"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.307213"
                                 y3="-2.062458"
                                 z3="3.494828"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.514803"
                                 y3="-2.425558"
                                 z3="-2.013039"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.978942"
                                 y3="3.961887"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.514803"
                                 y3="-2.425558"
                                 z3="2.013039"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.187728"
                                 y3="-0.026064"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.79501"
                                 y3="-4.703886"
                                 z3="2.501936"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.107005"
                                 y3="-0.100197"
                                 z3="3.389976"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.307213"
                                 y3="-2.062458"
                                 z3="-3.494828"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.306642"
                                 y3="3.545952"
                                 z3="1.310121"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.79501"
                                 y3="-4.703886"
                                 z3="-2.501936"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.714038"
                                 y3="-0.727801"
                                 z3="-2.486321"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.967192"
                                 y3="4.385949"
                                 z3="2.809166"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.714038"
                                 y3="-0.727801"
                                 z3="2.486321"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.144179"
                                 y3="1.221504"
                                 z3="1.173706"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.144179"
                                 y3="1.221504"
                                 z3="-1.173706"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.4098,-3.1055,-1.8684;-.0371,.1251,-5.2635;-.4929,3.1229,1.7067;3.0503,-.6798,1.9258;-.0805,-.1054,-3.5185;2.5608,2.5546,0;-.0805,-.1054,3.5185;3.8939,3.6892,0;-.0371,.1251,5.2635;.4098,-3.1055,1.8684;3.0503,-.6798,-1.9258;-.4929,3.1229,-1.7067;.4793,-.6887,-1.2844;-1.7106,-.1022,0;.2403,1.5042,0;.4793,-.6887,1.2844;-1.3218,-3.1612,1.5879;.1011,1.721,-2.9231;-1.7901,-.2673,3.1584;2.9784,1.3912,-1.3522;-2.19,2.1455,-1.5759;3.3086,-.7756,0;-2.19,2.1455,1.5759;.9058,-3.328,0;.1011,1.721,2.9231;-1.3218,-3.1612,-1.5879;2.9784,1.3912,1.3522;-1.7901,-.2673,-3.1584;2.107,-.1002,-3.39;-.9672,4.3859,-2.8092;1.3066,3.546,-1.3101;.3072,-2.0625,3.4948;2.5148,-2.4256,-2.013;-.9789,3.9619,0;2.5148,-2.4256,2.013;-.1877,-.0261,0;.795,-4.7039,2.5019;2.107,-.1002,3.39;.3072,-2.0625,-3.4948;1.3066,3.546,1.3101;.795,-4.7039,-2.5019;4.714,-.7278,-2.4863;-.9672,4.3859,2.8092;4.714,-.7278,2.4863;-2.1442,1.2215,1.1737;-2.1442,1.2215,-1.1737;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27128114</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01401176</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">0.00483534</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">0.01401176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00483534</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03210623</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">0.00742426</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="0.398413"
                                 y3="-3.102133"
                                 z3="-1.868506"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.019638"
                                 y3="0.125039"
                                 z3="-5.28127"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.491905"
                                 y3="3.115578"
                                 z3="1.707556"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.050081"
                                 y3="-0.677839"
                                 z3="1.925291"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.076267"
                                 y3="-0.103528"
                                 z3="-3.53699"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.557755"
                                 y3="2.552459"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.076267"
                                 y3="-0.103528"
                                 z3="3.53699"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.882692"
                                 y3="3.696522"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.019638"
                                 y3="0.125039"
                                 z3="5.28127"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.398413"
                                 y3="-3.102133"
                                 z3="1.868506"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.050081"
                                 y3="-0.677839"
                                 z3="-1.925291"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.491905"
                                 y3="3.115578"
                                 z3="-1.707556"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.478382"
                                 y3="-0.68688"
                                 z3="-1.28382"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.710446"
                                 y3="-0.098794"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.247444"
                                 y3="1.506885"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.478382"
                                 y3="-0.68688"
                                 z3="1.28382"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.332443"
                                 y3="-3.167803"
                                 z3="1.591188"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10336"
                                 y3="1.722944"
                                 z3="-2.933456"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.787522"
                                 y3="-0.260152"
                                 z3="3.18769"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.979833"
                                 y3="1.394053"
                                 z3="-1.351881"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.181783"
                                 y3="2.131472"
                                 z3="-1.569916"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.301995"
                                 y3="-0.775897"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.181783"
                                 y3="2.131472"
                                 z3="1.569916"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.894645"
                                 y3="-3.32312"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.10336"
                                 y3="1.722944"
                                 z3="2.933456"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.332443"
                                 y3="-3.167803"
                                 z3="-1.591188"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.979833"
                                 y3="1.394053"
                                 z3="1.351881"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.787522"
                                 y3="-0.260152"
                                 z3="-3.18769"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.111754"
                                 y3="-0.093266"
                                 z3="-3.393925"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.971366"
                                 y3="4.379831"
                                 z3="-2.807408"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.306189"
                                 y3="3.542318"
                                 z3="-1.316852"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.300792"
                                 y3="-2.058677"
                                 z3="3.499333"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.512897"
                                 y3="-2.420403"
                                 z3="-2.013924"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.976005"
                                 y3="3.952143"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.512897"
                                 y3="-2.420403"
                                 z3="2.013924"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.182943"
                                 y3="-0.02487"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.790125"
                                 y3="-4.694783"
                                 z3="2.509447"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.111754"
                                 y3="-0.093266"
                                 z3="3.393925"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.300792"
                                 y3="-2.058677"
                                 z3="-3.499333"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.306189"
                                 y3="3.542318"
                                 z3="1.316852"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.790125"
                                 y3="-4.694783"
                                 z3="-2.509447"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.712061"
                                 y3="-0.725764"
                                 z3="-2.489004"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.971366"
                                 y3="4.379831"
                                 z3="2.807408"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.712061"
                                 y3="-0.725764"
                                 z3="2.489004"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.134523"
                                 y3="1.207791"
                                 z3="1.174335"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.134523"
                                 y3="1.207791"
                                 z3="-1.174335"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3984,-3.1021,-1.8685;-.0196,.125,-5.2813;-.4919,3.1156,1.7076;3.0501,-.6778,1.9253;-.0763,-.1035,-3.537;2.5578,2.5525,0;-.0763,-.1035,3.537;3.8827,3.6965,0;-.0196,.125,5.2813;.3984,-3.1021,1.8685;3.0501,-.6778,-1.9253;-.4919,3.1156,-1.7076;.4784,-.6869,-1.2838;-1.7104,-.0988,0;.2474,1.5069,0;.4784,-.6869,1.2838;-1.3324,-3.1678,1.5912;.1034,1.7229,-2.9335;-1.7875,-.2602,3.1877;2.9798,1.3941,-1.3519;-2.1818,2.1315,-1.5699;3.302,-.7759,0;-2.1818,2.1315,1.5699;.8946,-3.3231,0;.1034,1.7229,2.9335;-1.3324,-3.1678,-1.5912;2.9798,1.3941,1.3519;-1.7875,-.2602,-3.1877;2.1118,-.0933,-3.3939;-.9714,4.3798,-2.8074;1.3062,3.5423,-1.3169;.3008,-2.0587,3.4993;2.5129,-2.4204,-2.0139;-.976,3.9521,0;2.5129,-2.4204,2.0139;-.1829,-.0249,0;.7901,-4.6948,2.5094;2.1118,-.0933,3.3939;.3008,-2.0587,-3.4993;1.3062,3.5423,1.3169;.7901,-4.6948,-2.5094;4.7121,-.7258,-2.489;-.9714,4.3798,2.8074;4.7121,-.7258,2.489;-2.1345,1.2078,1.1743;-2.1345,1.2078,-1.1743;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27245043</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01206299</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">0.00365445</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">0.01206299</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00365445</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07586363</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">0.01955625</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="0.37308"
                                 y3="-3.087575"
                                 z3="-1.863511"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.013411"
                                 y3="0.121416"
                                 z3="-5.323545"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.492318"
                                 y3="3.094819"
                                 z3="1.705341"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.050323"
                                 y3="-0.6754"
                                 z3="1.92341"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.06542"
                                 y3="-0.100451"
                                 z3="-3.580952"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.550166"
                                 y3="2.550349"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.06542"
                                 y3="-0.100451"
                                 z3="3.580952"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.864993"
                                 y3="3.70828"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.013411"
                                 y3="0.121416"
                                 z3="5.323545"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.37308"
                                 y3="-3.087575"
                                 z3="1.863511"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.050323"
                                 y3="-0.6754"
                                 z3="-1.92341"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.492318"
                                 y3="3.094819"
                                 z3="-1.705341"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.464179"
                                 y3="-0.681484"
                                 z3="-1.28216"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.714454"
                                 y3="-0.072903"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.2588"
                                 y3="1.516588"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.464179"
                                 y3="-0.681484"
                                 z3="1.28216"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.354193"
                                 y3="-3.182068"
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                           <atom elementType="O"
                                 id="a18"
                                 x3="0.107265"
                                 y3="1.726022"
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                                 x3="-1.780577"
                                 y3="-0.249488"
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                           <atom elementType="O"
                                 id="a20"
                                 x3="2.977395"
                                 y3="1.398297"
                                 z3="-1.351145"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.153834"
                                 y3="2.090017"
                                 z3="-1.540114"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.292004"
                                 y3="-0.7769"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.153834"
                                 y3="2.090017"
                                 z3="1.540114"/>
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                                 y3="-3.300019"
                                 z3="0.0000"/>
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                                 y3="1.726022"
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                                 y3="-3.182068"
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                                 y3="1.398297"
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                                 z3="-3.24662"/>
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                                 id="a29"
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                                 y3="-0.079034"
                                 z3="-3.397522"/>
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                                 id="a30"
                                 x3="-0.989741"
                                 y3="4.359113"
                                 z3="-2.801584"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.305967"
                                 y3="3.530988"
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                                 z3="0.0000"/>
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                                 x3="2.505311"
                                 y3="-2.410617"
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                                 z3="0.0000"/>
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                                 y3="-0.079034"
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                                 id="a39"
                                 x3="0.284196"
                                 y3="-2.048511"
                                 z3="-3.50834"/>
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                                 id="a40"
                                 x3="1.305967"
                                 y3="3.530988"
                                 z3="1.332694"/>
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                                 x3="0.783428"
                                 y3="-4.667373"
                                 z3="-2.518894"/>
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                                 id="a43"
                                 x3="-0.989741"
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                                 id="a44"
                                 x3="4.709227"
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                                 id="a46"
                                 x3="-2.103546"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3731,-3.0876,-1.8635;.0134,.1214,-5.3235;-.4923,3.0948,1.7053;3.0503,-.6754,1.9234;-.0654,-.1005,-3.581;2.5502,2.5503,0;-.0654,-.1005,3.581;3.865,3.7083,0;.0134,.1214,5.3235;.3731,-3.0876,1.8635;3.0503,-.6754,-1.9234;-.4923,3.0948,-1.7053;.4642,-.6815,-1.2822;-1.7145,-.0729,0;.2588,1.5166,0;.4642,-.6815,1.2822;-1.3542,-3.1821,1.5833;.1073,1.726,-2.9595;-1.7806,-.2495,3.2466;2.9774,1.3983,-1.3511;-2.1538,2.09,-1.5401;3.292,-.7769,0;-2.1538,2.09,1.5401;.8836,-3.3,0;.1073,1.726,2.9595;-1.3542,-3.1821,-1.5833;2.9774,1.3983,1.3511;-1.7806,-.2495,-3.2466;2.1211,-.079,-3.3975;-.9897,4.3591,-2.8016;1.306,3.531,-1.3327;.2842,-2.0485,3.5083;2.5053,-2.4106,-2.0138;-.9567,3.9398,0;2.5053,-2.4106,2.0138;-.1768,-.0172,0;.7834,-4.6674,2.5189;2.1211,-.079,3.3975;.2842,-2.0485,-3.5083;1.306,3.531,1.3327;.7834,-4.6674,-2.5189;4.7092,-.7245,-2.4954;-.9897,4.3591,2.8016;4.7092,-.7245,2.4954;-2.1035,1.1822,1.1015;-2.1035,1.1822,-1.1015;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27427547</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00933949</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">0.00244297</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">0.00933949</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244297</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04616800</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">0.00761943</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>
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                                 id="a1"
                                 x3="0.365393"
                                 y3="-3.081615"
                                 z3="-1.861285"/>
                           <atom elementType="O"
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                                 x3="0.024183"
                                 y3="0.123412"
                                 z3="-5.337011"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.493903"
                                 y3="3.091373"
                                 z3="1.704506"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.055735"
                                 y3="-0.680703"
                                 z3="1.92444"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.062401"
                                 y3="-0.098695"
                                 z3="-3.594913"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.548055"
                                 y3="2.546091"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.062401"
                                 y3="-0.098695"
                                 z3="3.594913"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.860142"
                                 y3="3.707664"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.024183"
                                 y3="0.123412"
                                 z3="5.337011"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.365393"
                                 y3="-3.081615"
                                 z3="1.861285"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.055735"
                                 y3="-0.680703"
                                 z3="-1.92444"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.493903"
                                 y3="3.091373"
                                 z3="-1.704506"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.454921"
                                 y3="-0.685893"
                                 z3="-1.282292"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.71826"
                                 y3="-0.061953"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.256913"
                                 y3="1.515519"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
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                                 y3="-0.685893"
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                                 z3="-2.967261"/>
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                                 z3="3.266375"/>
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                                 y3="1.397512"
                                 z3="-1.351239"/>
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                                 z3="-1.535619"/>
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                                 y3="-0.776531"
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                                 id="a23"
                                 x3="-2.150451"
                                 y3="2.082974"
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                                 x3="0.883973"
                                 y3="-3.287887"
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                                 x3="0.105571"
                                 y3="1.725561"
                                 z3="2.967261"/>
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                                 x3="-1.360103"
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                                 z3="-1.335958"/>
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                                 id="a32"
                                 x3="0.282859"
                                 y3="-2.045553"
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                                 id="a33"
                                 x3="2.509778"
                                 y3="-2.413214"
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                                 id="a34"
                                 x3="-0.952118"
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                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.509778"
                                 y3="-2.413214"
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                                 x3="-0.177423"
                                 y3="-0.019114"
                                 z3="0.0000"/>
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                                 x3="0.785646"
                                 y3="-4.658242"
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                           <atom elementType="O"
                                 id="a38"
                                 x3="2.125111"
                                 y3="-0.077856"
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                           <atom elementType="O"
                                 id="a39"
                                 x3="0.282859"
                                 y3="-2.045553"
                                 z3="-3.509518"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.303247"
                                 y3="3.5272"
                                 z3="1.335958"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.785646"
                                 y3="-4.658242"
                                 z3="-2.517315"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.714649"
                                 y3="-0.726443"
                                 z3="-2.497369"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.997757"
                                 y3="4.354873"
                                 z3="2.79897"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.714649"
                                 y3="-0.726443"
                                 z3="2.497369"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.103046"
                                 y3="1.193869"
                                 z3="1.058044"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.103046"
                                 y3="1.193869"
                                 z3="-1.058044"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3654,-3.0816,-1.8613;.0242,.1234,-5.337;-.4939,3.0914,1.7045;3.0557,-.6807,1.9244;-.0624,-.0987,-3.5949;2.5481,2.5461,0;-.0624,-.0987,3.5949;3.8601,3.7077,0;.0242,.1234,5.337;.3654,-3.0816,1.8613;3.0557,-.6807,-1.9244;-.4939,3.0914,-1.7045;.4549,-.6859,-1.2823;-1.7183,-.062,0;.2569,1.5155,0;.4549,-.6859,1.2823;-1.3601,-3.189,1.5777;.1056,1.7256,-2.9673;-1.7768,-.2518,3.2664;2.9758,1.3975,-1.3512;-2.1505,2.083,-1.5356;3.2939,-.7765,0;-2.1505,2.083,1.5356;.884,-3.2879,0;.1056,1.7256,2.9673;-1.3601,-3.189,-1.5777;2.9758,1.3975,1.3512;-1.7768,-.2518,-3.2664;2.1251,-.0779,-3.3946;-.9978,4.3549,-2.799;1.3032,3.5272,-1.336;.2829,-2.0456,3.5095;2.5098,-2.4132,-2.0127;-.9521,3.9416,0;2.5098,-2.4132,2.0127;-.1774,-.0191,0;.7856,-4.6582,2.5173;2.1251,-.0779,3.3946;.2829,-2.0456,-3.5095;1.3032,3.5272,1.336;.7856,-4.6582,-2.5173;4.7146,-.7264,-2.4974;-.9978,4.3549,2.799;4.7146,-.7264,2.4974;-2.103,1.1939,1.058;-2.103,1.1939,-1.058;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27466096</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00918272</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">0.00249619</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">0.00918272</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00249619</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03518182</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">0.00964831</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="0.353882"
                                 y3="-3.066262"
                                 z3="-1.856111"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.035818"
                                 y3="0.132912"
                                 z3="-5.352676"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.498008"
                                 y3="3.093752"
                                 z3="1.708868"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.064005"
                                 y3="-0.692937"
                                 z3="1.926192"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.052986"
                                 y3="-0.092929"
                                 z3="-3.611626"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.540592"
                                 y3="2.537232"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.052986"
                                 y3="-0.092929"
                                 z3="3.611626"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.852795"
                                 y3="3.699292"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.035818"
                                 y3="0.132912"
                                 z3="5.352676"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.353882"
                                 y3="-3.066262"
                                 z3="1.856111"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.064005"
                                 y3="-0.692937"
                                 z3="-1.926192"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.498008"
                                 y3="3.093752"
                                 z3="-1.708868"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.451858"
                                 y3="-0.69978"
                                 z3="-1.282071"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.719441"
                                 y3="-0.082768"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.251679"
                                 y3="1.506116"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.451858"
                                 y3="-0.69978"
                                 z3="1.282071"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.368892"
                                 y3="-3.193188"
                                 z3="1.570713"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.103587"
                                 y3="1.728082"
                                 z3="-2.977209"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.771828"
                                 y3="-0.244791"
                                 z3="3.280731"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.970429"
                                 y3="1.390054"
                                 z3="-1.351764"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.15623"
                                 y3="2.084939"
                                 z3="-1.563462"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.309984"
                                 y3="-0.783737"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.15623"
                                 y3="2.084939"
                                 z3="1.563462"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.884453"
                                 y3="-3.262106"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.103587"
                                 y3="1.728082"
                                 z3="2.977209"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.368892"
                                 y3="-3.193188"
                                 z3="-1.570713"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.970429"
                                 y3="1.390054"
                                 z3="1.351764"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.771828"
                                 y3="-0.244791"
                                 z3="-3.280731"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.123068"
                                 y3="-0.082544"
                                 z3="-3.390031"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-0.998327"
                                 y3="4.36547"
                                 z3="-2.793905"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.298342"
                                 y3="3.52477"
                                 z3="-1.335936"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.278313"
                                 y3="-2.039942"
                                 z3="3.508961"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.522664"
                                 y3="-2.42231"
                                 z3="-2.019997"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.962588"
                                 y3="3.93497"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.522664"
                                 y3="-2.42231"
                                 z3="2.019997"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.180571"
                                 y3="-0.030861"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.788948"
                                 y3="-4.6418"
                                 z3="2.504726"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.123068"
                                 y3="-0.082544"
                                 z3="3.390031"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.278313"
                                 y3="-2.039942"
                                 z3="-3.508961"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.298342"
                                 y3="3.52477"
                                 z3="1.335936"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.788948"
                                 y3="-4.6418"
                                 z3="-2.504726"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.723069"
                                 y3="-0.723249"
                                 z3="-2.499954"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.998327"
                                 y3="4.36547"
                                 z3="2.793905"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.723069"
                                 y3="-0.723249"
                                 z3="2.499954"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.100154"
                                 y3="1.191144"
                                 z3="1.091051"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.100154"
                                 y3="1.191144"
                                 z3="-1.091051"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3539,-3.0663,-1.8561;.0358,.1329,-5.3527;-.498,3.0938,1.7089;3.064,-.6929,1.9262;-.053,-.0929,-3.6116;2.5406,2.5372,0;-.053,-.0929,3.6116;3.8528,3.6993,0;.0358,.1329,5.3527;.3539,-3.0663,1.8561;3.064,-.6929,-1.9262;-.498,3.0938,-1.7089;.4519,-.6998,-1.2821;-1.7194,-.0828,0;.2517,1.5061,0;.4519,-.6998,1.2821;-1.3689,-3.1932,1.5707;.1036,1.7281,-2.9772;-1.7718,-.2448,3.2807;2.9704,1.3901,-1.3518;-2.1562,2.0849,-1.5635;3.31,-.7837,0;-2.1562,2.0849,1.5635;.8845,-3.2621,0;.1036,1.7281,2.9772;-1.3689,-3.1932,-1.5707;2.9704,1.3901,1.3518;-1.7718,-.2448,-3.2807;2.1231,-.0825,-3.39;-.9983,4.3655,-2.7939;1.2983,3.5248,-1.3359;.2783,-2.0399,3.509;2.5227,-2.4223,-2.02;-.9626,3.935,0;2.5227,-2.4223,2.02;-.1806,-.0309,0;.7889,-4.6418,2.5047;2.1231,-.0825,3.39;.2783,-2.0399,-3.509;1.2983,3.5248,1.3359;.7889,-4.6418,-2.5047;4.7231,-.7232,-2.5;-.9983,4.3655,2.7939;4.7231,-.7232,2.5;-2.1002,1.1911,1.0911;-2.1002,1.1911,-1.0911;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27520269</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00729998</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">0.00218895</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">0.00729998</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00218895</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01583033</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">0.00543606</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="0.350205"
                                 y3="-3.057814"
                                 z3="-1.852294"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.029318"
                                 y3="0.140262"
                                 z3="-5.356652"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.49926"
                                 y3="3.095745"
                                 z3="1.709918"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.070454"
                                 y3="-0.701837"
                                 z3="1.9291"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.055117"
                                 y3="-0.091481"
                                 z3="-3.616003"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.536779"
                                 y3="2.533481"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.055117"
                                 y3="-0.091481"
                                 z3="3.616003"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.850619"
                                 y3="3.694314"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.029318"
                                 y3="0.140262"
                                 z3="5.356652"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.350205"
                                 y3="-3.057814"
                                 z3="1.852294"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.070454"
                                 y3="-0.701837"
                                 z3="-1.9291"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.49926"
                                 y3="3.095745"
                                 z3="-1.709918"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.44934"
                                 y3="-0.710217"
                                 z3="-1.280993"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.719625"
                                 y3="-0.066938"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.257224"
                                 y3="1.499196"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.44934"
                                 y3="-0.710217"
                                 z3="1.280993"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.37121"
                                 y3="-3.187753"
                                 z3="1.562329"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.097986"
                                 y3="1.726409"
                                 z3="-2.97805"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.770877"
                                 y3="-0.250375"
                                 z3="3.280777"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.970635"
                                 y3="1.386289"
                                 z3="-1.35247"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.161882"
                                 y3="2.084403"
                                 z3="-1.562611"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.322653"
                                 y3="-0.787998"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.161882"
                                 y3="2.084403"
                                 z3="1.562611"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.890844"
                                 y3="-3.246467"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.097986"
                                 y3="1.726409"
                                 z3="2.97805"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.37121"
                                 y3="-3.187753"
                                 z3="-1.562329"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.970635"
                                 y3="1.386289"
                                 z3="1.35247"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.770877"
                                 y3="-0.250375"
                                 z3="-3.280777"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.116214"
                                 y3="-0.089375"
                                 z3="-3.382551"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.004285"
                                 y3="4.367021"
                                 z3="-2.79101"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.297182"
                                 y3="3.528119"
                                 z3="-1.336607"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.282368"
                                 y3="-2.038275"
                                 z3="3.505808"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.537067"
                                 y3="-2.431999"
                                 z3="-2.02588"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.96489"
                                 y3="3.937045"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.537067"
                                 y3="-2.431999"
                                 z3="2.02588"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.183398"
                                 y3="-0.0354"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.786738"
                                 y3="-4.637068"
                                 z3="2.492756"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.116214"
                                 y3="-0.089375"
                                 z3="3.382551"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.282368"
                                 y3="-2.038275"
                                 z3="-3.505808"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.297182"
                                 y3="3.528119"
                                 z3="1.336607"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.786738"
                                 y3="-4.637068"
                                 z3="-2.492756"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.731704"
                                 y3="-0.720954"
                                 z3="-2.498813"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.004285"
                                 y3="4.367021"
                                 z3="2.79101"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.731704"
                                 y3="-0.720954"
                                 z3="2.498813"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.095674"
                                 y3="1.195745"
                                 z3="1.089914"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.095674"
                                 y3="1.195745"
                                 z3="-1.089914"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3502,-3.0578,-1.8523;.0293,.1403,-5.3567;-.4993,3.0957,1.7099;3.0705,-.7018,1.9291;-.0551,-.0915,-3.616;2.5368,2.5335,0;-.0551,-.0915,3.616;3.8506,3.6943,0;.0293,.1403,5.3567;.3502,-3.0578,1.8523;3.0705,-.7018,-1.9291;-.4993,3.0957,-1.7099;.4493,-.7102,-1.281;-1.7196,-.0669,0;.2572,1.4992,0;.4493,-.7102,1.281;-1.3712,-3.1878,1.5623;.098,1.7264,-2.9781;-1.7709,-.2504,3.2808;2.9706,1.3863,-1.3525;-2.1619,2.0844,-1.5626;3.3227,-.788,0;-2.1619,2.0844,1.5626;.8908,-3.2465,0;.098,1.7264,2.9781;-1.3712,-3.1878,-1.5623;2.9706,1.3863,1.3525;-1.7709,-.2504,-3.2808;2.1162,-.0894,-3.3826;-1.0043,4.367,-2.791;1.2972,3.5281,-1.3366;.2824,-2.0383,3.5058;2.5371,-2.432,-2.0259;-.9649,3.937,0;2.5371,-2.432,2.0259;-.1834,-.0354,0;.7867,-4.6371,2.4928;2.1162,-.0894,3.3826;.2824,-2.0383,-3.5058;1.2972,3.5281,1.3366;.7867,-4.6371,-2.4928;4.7317,-.721,-2.4988;-1.0043,4.367,2.791;4.7317,-.721,2.4988;-2.0957,1.1957,1.0899;-2.0957,1.1957,-1.0899;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27547376</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00616958</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">0.00150585</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">0.00616958</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150585</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01356265</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">0.00273004</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="0.349128"
                                 y3="-3.056019"
                                 z3="-1.853412"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.032932"
                                 y3="0.142966"
                                 z3="-5.359424"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.499424"
                                 y3="3.095011"
                                 z3="1.711105"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.0737"
                                 y3="-0.702188"
                                 z3="1.929197"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.055513"
                                 y3="-0.090291"
                                 z3="-3.619076"/>
                           <atom elementType="Mo"
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                                 x3="2.535246"
                                 y3="2.532522"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.055513"
                                 y3="-0.090291"
                                 z3="3.619076"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.846992"
                                 y3="3.695149"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.032932"
                                 y3="0.142966"
                                 z3="5.359424"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.349128"
                                 y3="-3.056019"
                                 z3="1.853412"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.0737"
                                 y3="-0.702188"
                                 z3="-1.929197"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.499424"
                                 y3="3.095011"
                                 z3="-1.711105"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.446426"
                                 y3="-0.713455"
                                 z3="-1.280636"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.72165"
                                 y3="-0.06537"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.260111"
                                 y3="1.496181"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.446426"
                                 y3="-0.713455"
                                 z3="1.280636"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.372762"
                                 y3="-3.183546"
                                 z3="1.563508"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.096679"
                                 y3="1.725135"
                                 z3="-2.977632"/>
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                                 id="a19"
                                 x3="-1.772977"
                                 y3="-0.251156"
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                           <atom elementType="O"
                                 id="a20"
                                 x3="2.9731"
                                 y3="1.38487"
                                 z3="-1.351495"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.161811"
                                 y3="2.082858"
                                 z3="-1.561866"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.325105"
                                 y3="-0.786542"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.161811"
                                 y3="2.082858"
                                 z3="1.561866"/>
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                                 x3="0.888714"
                                 y3="-3.243152"
                                 z3="0.0000"/>
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                                 x3="0.096679"
                                 y3="1.725135"
                                 z3="2.977632"/>
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                                 x3="-1.372762"
                                 y3="-3.183546"
                                 z3="-1.563508"/>
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                                 x3="2.9731"
                                 y3="1.38487"
                                 z3="1.351495"/>
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                                 x3="-1.772977"
                                 y3="-0.251156"
                                 z3="-3.290923"/>
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                                 id="a29"
                                 x3="2.113165"
                                 y3="-0.091551"
                                 z3="-3.380573"/>
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                                 id="a30"
                                 x3="-1.007299"
                                 y3="4.365474"
                                 z3="-2.791344"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.297467"
                                 y3="3.527784"
                                 z3="-1.337409"/>
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                                 y3="-2.037421"
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                                 x3="-0.965268"
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                                 z3="0.0000"/>
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                                 x3="2.541947"
                                 y3="-2.432384"
                                 z3="2.026594"/>
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                                 z3="0.0000"/>
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                                 y3="-4.637125"
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                                 y3="-0.091551"
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                                 id="a39"
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                                 y3="-2.037421"
                                 z3="-3.505905"/>
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                                 id="a40"
                                 x3="1.297467"
                                 y3="3.527784"
                                 z3="1.337409"/>
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                                 id="a41"
                                 x3="0.784071"
                                 y3="-4.637125"
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                                 x3="4.734096"
                                 y3="-0.719403"
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                                 x3="-1.007299"
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                                 id="a44"
                                 x3="4.734096"
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                                 id="a46"
                                 x3="-2.092055"
                                 y3="1.198606"
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                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3491,-3.056,-1.8534;.0329,.143,-5.3594;-.4994,3.095,1.7111;3.0737,-.7022,1.9292;-.0555,-.0903,-3.6191;2.5352,2.5325,0;-.0555,-.0903,3.6191;3.847,3.6951,0;.0329,.143,5.3594;.3491,-3.056,1.8534;3.0737,-.7022,-1.9292;-.4994,3.095,-1.7111;.4464,-.7135,-1.2806;-1.7216,-.0654,0;.2601,1.4962,0;.4464,-.7135,1.2806;-1.3728,-3.1835,1.5635;.0967,1.7251,-2.9776;-1.773,-.2512,3.2909;2.9731,1.3849,-1.3515;-2.1618,2.0829,-1.5619;3.3251,-.7865,0;-2.1618,2.0829,1.5619;.8887,-3.2432,0;.0967,1.7251,2.9776;-1.3728,-3.1835,-1.5635;2.9731,1.3849,1.3515;-1.773,-.2512,-3.2909;2.1132,-.0916,-3.3806;-1.0073,4.3655,-2.7913;1.2975,3.5278,-1.3374;.2833,-2.0374,3.5059;2.5419,-2.4324,-2.0266;-.9653,3.9334,0;2.5419,-2.4324,2.0266;-.1855,-.0376,0;.7841,-4.6371,2.4928;2.1132,-.0916,3.3806;.2833,-2.0374,-3.5059;1.2975,3.5278,1.3374;.7841,-4.6371,-2.4928;4.7341,-.7194,-2.5003;-1.0073,4.3655,2.7913;4.7341,-.7194,2.5003;-2.0921,1.1986,1.0778;-2.0921,1.1986,-1.0778;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27564784</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00500875</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">0.00140951</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">0.00500875</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140951</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01865117</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">0.00435957</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>
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                                 id="a1"
                                 x3="0.347148"
                                 y3="-3.054412"
                                 z3="-1.855317"/>
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                                 x3="0.040395"
                                 y3="0.144216"
                                 z3="-5.361601"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.498783"
                                 y3="3.093693"
                                 z3="1.71403"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.077579"
                                 y3="-0.700574"
                                 z3="1.928335"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.05739"
                                 y3="-0.091192"
                                 z3="-3.622212"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.533136"
                                 y3="2.5319"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.05739"
                                 y3="-0.091192"
                                 z3="3.622212"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.839086"
                                 y3="3.700734"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.040395"
                                 y3="0.144216"
                                 z3="5.361601"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.347148"
                                 y3="-3.054412"
                                 z3="1.855317"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.077579"
                                 y3="-0.700574"
                                 z3="-1.928335"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.498783"
                                 y3="3.093693"
                                 z3="-1.71403"/>
                           <atom elementType="O"
                                 id="a13"
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                                 y3="-0.716369"
                                 z3="-1.280262"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.721992"
                                 y3="-0.05931"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 x3="0.269324"
                                 y3="1.491854"
                                 z3="0.0000"/>
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                                 x3="0.442533"
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                                 z3="3.308713"/>
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                                 z3="-1.349582"/>
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                                 z3="-1.563272"/>
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                                 y3="-0.785323"
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                                 id="a23"
                                 x3="-2.161215"
                                 y3="2.080017"
                                 z3="1.563272"/>
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                                 id="a24"
                                 x3="0.883855"
                                 y3="-3.238105"
                                 z3="0.0000"/>
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                                 x3="0.094167"
                                 y3="1.723429"
                                 z3="2.97518"/>
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                                 x3="-1.375696"
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                                 y3="-2.038444"
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                                 x3="2.548019"
                                 y3="-2.431185"
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                                 id="a34"
                                 x3="-0.965092"
                                 y3="3.924333"
                                 z3="0.0000"/>
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                                 x3="2.548019"
                                 y3="-2.431185"
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                                 x3="-0.184797"
                                 y3="-0.038829"
                                 z3="0.0000"/>
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                                 x3="0.77766"
                                 y3="-4.638826"
                                 z3="2.491909"/>
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                                 id="a38"
                                 x3="2.106313"
                                 y3="-0.093772"
                                 z3="3.376659"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.28421"
                                 y3="-2.038444"
                                 z3="-3.507548"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.297862"
                                 y3="3.526987"
                                 z3="1.338724"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.77766"
                                 y3="-4.638826"
                                 z3="-2.491909"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.734832"
                                 y3="-0.715481"
                                 z3="-2.507449"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.010842"
                                 y3="4.363014"
                                 z3="2.794083"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.734832"
                                 y3="-0.715481"
                                 z3="2.507449"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.086032"
                                 y3="1.202167"
                                 z3="1.067393"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.086032"
                                 y3="1.202167"
                                 z3="-1.067393"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3471,-3.0544,-1.8553;.0404,.1442,-5.3616;-.4988,3.0937,1.714;3.0776,-.7006,1.9283;-.0574,-.0912,-3.6222;2.5331,2.5319,0;-.0574,-.0912,3.6222;3.8391,3.7007,0;.0404,.1442,5.3616;.3471,-3.0544,1.8553;3.0776,-.7006,-1.9283;-.4988,3.0937,-1.714;.4425,-.7164,-1.2803;-1.722,-.0593,0;.2693,1.4919,0;.4425,-.7164,1.2803;-1.3757,-3.1744,1.568;.0942,1.7234,-2.9752;-1.7773,-.2562,3.3087;2.9797,1.3841,-1.3496;-2.1612,2.08,-1.5633;3.3321,-.7853,0;-2.1612,2.08,1.5633;.8839,-3.2381,0;.0942,1.7234,2.9752;-1.3757,-3.1744,-1.568;2.9797,1.3841,1.3496;-1.7773,-.2562,-3.3087;2.1063,-.0938,-3.3767;-1.0108,4.363,-2.7941;1.2979,3.527,-1.3387;.2842,-2.0384,3.5075;2.548,-2.4312,-2.0276;-.9651,3.9243,0;2.548,-2.4312,2.0276;-.1848,-.0388,0;.7777,-4.6388,2.4919;2.1063,-.0938,3.3767;.2842,-2.0384,-3.5075;1.2979,3.527,1.3387;.7777,-4.6388,-2.4919;4.7348,-.7155,-2.5074;-1.0108,4.363,2.7941;4.7348,-.7155,2.5074;-2.086,1.2022,1.0674;-2.086,1.2022,-1.0674;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27590329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00472075</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">0.00127499</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">0.00472075</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127499</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00822882</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">0.00269812</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="0.345086"
                                 y3="-3.051778"
                                 z3="-1.856565"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.044095"
                                 y3="0.143476"
                                 z3="-5.363338"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.499334"
                                 y3="3.092925"
                                 z3="1.71578"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.078032"
                                 y3="-0.698871"
                                 z3="1.927251"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.056804"
                                 y3="-0.091922"
                                 z3="-3.624419"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.530694"
                                 y3="2.531671"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.056804"
                                 y3="-0.091922"
                                 z3="3.624419"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.835333"
                                 y3="3.702142"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.044095"
                                 y3="0.143476"
                                 z3="5.363338"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.345086"
                                 y3="-3.051778"
                                 z3="1.856565"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.078032"
                                 y3="-0.698871"
                                 z3="-1.927251"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.499334"
                                 y3="3.092925"
                                 z3="-1.71578"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.440712"
                                 y3="-0.717569"
                                 z3="-1.280976"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.720912"
                                 y3="-0.055232"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.275361"
                                 y3="1.489891"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.440712"
                                 y3="-0.717569"
                                 z3="1.280976"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.378497"
                                 y3="-3.16672"
                                 z3="1.57285"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094537"
                                 y3="1.723725"
                                 z3="-2.974861"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.777943"
                                 y3="-0.258826"
                                 z3="3.316035"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.980782"
                                 y3="1.383288"
                                 z3="-1.34868"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.158759"
                                 y3="2.075705"
                                 z3="-1.565377"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.335353"
                                 y3="-0.785456"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.158759"
                                 y3="2.075705"
                                 z3="1.565377"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.880396"
                                 y3="-3.234411"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.094537"
                                 y3="1.723725"
                                 z3="2.974861"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.378497"
                                 y3="-3.16672"
                                 z3="-1.57285"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.980782"
                                 y3="1.383288"
                                 z3="1.34868"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.777943"
                                 y3="-0.258826"
                                 z3="-3.316035"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.102774"
                                 y3="-0.094125"
                                 z3="-3.374718"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.012613"
                                 y3="4.362022"
                                 z3="-2.796081"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.297377"
                                 y3="3.526039"
                                 z3="-1.339355"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.285125"
                                 y3="-2.039583"
                                 z3="3.511704"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.549641"
                                 y3="-2.429819"
                                 z3="-2.028195"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.965096"
                                 y3="3.918914"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.549641"
                                 y3="-2.429819"
                                 z3="2.028195"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.182853"
                                 y3="-0.038238"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.773196"
                                 y3="-4.638015"
                                 z3="2.490459"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.102774"
                                 y3="-0.094125"
                                 z3="3.374718"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.285125"
                                 y3="-2.039583"
                                 z3="-3.511704"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.297377"
                                 y3="3.526039"
                                 z3="1.339355"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.773196"
                                 y3="-4.638015"
                                 z3="-2.490459"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.732955"
                                 y3="-0.712112"
                                 z3="-2.512961"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.012613"
                                 y3="4.362022"
                                 z3="2.796081"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.732955"
                                 y3="-0.712112"
                                 z3="2.512961"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.078492"
                                 y3="1.197981"
                                 z3="1.067769"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.078492"
                                 y3="1.197981"
                                 z3="-1.067769"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3451,-3.0518,-1.8566;.0441,.1435,-5.3633;-.4993,3.0929,1.7158;3.078,-.6989,1.9273;-.0568,-.0919,-3.6244;2.5307,2.5317,0;-.0568,-.0919,3.6244;3.8353,3.7021,0;.0441,.1435,5.3633;.3451,-3.0518,1.8566;3.078,-.6989,-1.9273;-.4993,3.0929,-1.7158;.4407,-.7176,-1.281;-1.7209,-.0552,0;.2754,1.4899,0;.4407,-.7176,1.281;-1.3785,-3.1667,1.5729;.0945,1.7237,-2.9749;-1.7779,-.2588,3.316;2.9808,1.3833,-1.3487;-2.1588,2.0757,-1.5654;3.3354,-.7855,0;-2.1588,2.0757,1.5654;.8804,-3.2344,0;.0945,1.7237,2.9749;-1.3785,-3.1667,-1.5729;2.9808,1.3833,1.3487;-1.7779,-.2588,-3.316;2.1028,-.0941,-3.3747;-1.0126,4.362,-2.7961;1.2974,3.526,-1.3394;.2851,-2.0396,3.5117;2.5496,-2.4298,-2.0282;-.9651,3.9189,0;2.5496,-2.4298,2.0282;-.1829,-.0382,0;.7732,-4.638,2.4905;2.1028,-.0941,3.3747;.2851,-2.0396,-3.5117;1.2974,3.526,1.3394;.7732,-4.638,-2.4905;4.733,-.7121,-2.513;-1.0126,4.362,2.7961;4.733,-.7121,2.513;-2.0785,1.198,1.0678;-2.0785,1.198,-1.0678;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.27600473</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00502805</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">0.00120250</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">0.00502805</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120250</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00732436</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">0.00265655</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="0.342793"
                                 y3="-3.049743"
                                 z3="-1.857831"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.047819"
                                 y3="0.142448"
                                 z3="-5.363352"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.500392"
                                 y3="3.093968"
                                 z3="1.7179"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.077936"
                                 y3="-0.697489"
                                 z3="1.926464"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.055855"
                                 y3="-0.09332"
                                 z3="-3.624849"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.527819"
                                 y3="2.530523"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.055855"
                                 y3="-0.09332"
                                 z3="3.624849"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.831603"
                                 y3="3.702124"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.047819"
                                 y3="0.142448"
                                 z3="5.363352"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.342793"
                                 y3="-3.049743"
                                 z3="1.857831"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.077936"
                                 y3="-0.697489"
                                 z3="-1.926464"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.500392"
                                 y3="3.093968"
                                 z3="-1.7179"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.439874"
                                 y3="-0.71962"
                                 z3="-1.282255"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.718115"
                                 y3="-0.053067"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.281099"
                                 y3="1.487748"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.439874"
                                 y3="-0.71962"
                                 z3="1.282255"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.381803"
                                 y3="-3.160234"
                                 z3="1.580154"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095448"
                                 y3="1.724486"
                                 z3="-2.974697"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.777073"
                                 y3="-0.263735"
                                 z3="3.319217"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.980013"
                                 y3="1.382573"
                                 z3="-1.348295"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.157491"
                                 y3="2.073579"
                                 z3="-1.570667"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.33912"
                                 y3="-0.786501"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.157491"
                                 y3="2.073579"
                                 z3="1.570667"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.875734"
                                 y3="-3.233042"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.095448"
                                 y3="1.724486"
                                 z3="2.974697"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.381803"
                                 y3="-3.160234"
                                 z3="-1.580154"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.980013"
                                 y3="1.382573"
                                 z3="1.348295"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.777073"
                                 y3="-0.263735"
                                 z3="-3.319217"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.100876"
                                 y3="-0.09348"
                                 z3="-3.372796"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.012822"
                                 y3="4.363294"
                                 z3="-2.79843"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.295348"
                                 y3="3.525256"
                                 z3="-1.339297"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.287733"
                                 y3="-2.042052"
                                 z3="3.51699"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.550577"
                                 y3="-2.428708"
                                 z3="-2.028033"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.966504"
                                 y3="3.915023"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.550577"
                                 y3="-2.428708"
                                 z3="2.028033"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.179009"
                                 y3="-0.038047"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.769898"
                                 y3="-4.637511"
                                 z3="2.487841"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.100876"
                                 y3="-0.09348"
                                 z3="3.372796"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.287733"
                                 y3="-2.042052"
                                 z3="-3.51699"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.295348"
                                 y3="3.525256"
                                 z3="1.339297"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.769898"
                                 y3="-4.637511"
                                 z3="-2.487841"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.730609"
                                 y3="-0.708675"
                                 z3="-2.519279"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.012822"
                                 y3="4.363294"
                                 z3="2.79843"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.730609"
                                 y3="-0.708675"
                                 z3="2.519279"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.073355"
                                 y3="1.197043"
                                 z3="1.072738"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.073355"
                                 y3="1.197043"
                                 z3="-1.072738"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3428,-3.0497,-1.8578;.0478,.1424,-5.3634;-.5004,3.094,1.7179;3.0779,-.6975,1.9265;-.0559,-.0933,-3.6248;2.5278,2.5305,0;-.0559,-.0933,3.6248;3.8316,3.7021,0;.0478,.1424,5.3634;.3428,-3.0497,1.8578;3.0779,-.6975,-1.9265;-.5004,3.094,-1.7179;.4399,-.7196,-1.2823;-1.7181,-.0531,0;.2811,1.4877,0;.4399,-.7196,1.2823;-1.3818,-3.1602,1.5802;.0954,1.7245,-2.9747;-1.7771,-.2637,3.3192;2.98,1.3826,-1.3483;-2.1575,2.0736,-1.5707;3.3391,-.7865,0;-2.1575,2.0736,1.5707;.8757,-3.233,0;.0954,1.7245,2.9747;-1.3818,-3.1602,-1.5802;2.98,1.3826,1.3483;-1.7771,-.2637,-3.3192;2.1009,-.0935,-3.3728;-1.0128,4.3633,-2.7984;1.2953,3.5253,-1.3393;.2877,-2.0421,3.517;2.5506,-2.4287,-2.028;-.9665,3.915,0;2.5506,-2.4287,2.028;-.179,-.038,0;.7699,-4.6375,2.4878;2.1009,-.0935,3.3728;.2877,-2.0421,-3.517;1.2953,3.5253,1.3393;.7699,-4.6375,-2.4878;4.7306,-.7087,-2.5193;-1.0128,4.3633,2.7984;4.7306,-.7087,2.5193;-2.0734,1.197,1.0727;-2.0734,1.197,-1.0727;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27609598</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00498159</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">0.00107490</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">0.00498159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107490</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00537703</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">0.00182762</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="0.341298"
                                 y3="-3.048548"
                                 z3="-1.857936"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.048247"
                                 y3="0.141419"
                                 z3="-5.362689"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.501866"
                                 y3="3.095054"
                                 z3="1.71909"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.076876"
                                 y3="-0.696227"
                                 z3="1.92642"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.054581"
                                 y3="-0.094663"
                                 z3="-3.62425"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.524676"
                                 y3="2.529831"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.054581"
                                 y3="-0.094663"
                                 z3="3.62425"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.829212"
                                 y3="3.700819"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.048247"
                                 y3="0.141419"
                                 z3="5.362689"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.341298"
                                 y3="-3.048548"
                                 z3="1.857936"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.076876"
                                 y3="-0.696227"
                                 z3="-1.92642"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.501866"
                                 y3="3.095054"
                                 z3="-1.71909"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.440673"
                                 y3="-0.720858"
                                 z3="-1.283192"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.714728"
                                 y3="-0.050501"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.285222"
                                 y3="1.48714"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.440673"
                                 y3="-0.720858"
                                 z3="1.283192"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.384054"
                                 y3="-3.156995"
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                           <atom elementType="O"
                                 id="a18"
                                 x3="0.09647"
                                 y3="1.725062"
                                 z3="-2.975659"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.775409"
                                 y3="-0.26668"
                                 z3="3.316177"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.977307"
                                 y3="1.38189"
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                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.156221"
                                 y3="2.071964"
                                 z3="-1.572429"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.341172"
                                 y3="-0.78866"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.156221"
                                 y3="2.071964"
                                 z3="1.572429"/>
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                                 x3="0.872563"
                                 y3="-3.234674"
                                 z3="0.0000"/>
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                                 x3="0.09647"
                                 y3="1.725062"
                                 z3="2.975659"/>
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                                 x3="-1.384054"
                                 y3="-3.156995"
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                                 z3="1.348643"/>
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                                 x3="-1.775409"
                                 y3="-0.26668"
                                 z3="-3.316177"/>
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                                 id="a29"
                                 x3="2.100951"
                                 y3="-0.092123"
                                 z3="-3.372666"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.012737"
                                 y3="4.364863"
                                 z3="-2.799576"/>
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                                 id="a31"
                                 x3="1.293509"
                                 y3="3.525176"
                                 z3="-1.339445"/>
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                                 y3="-2.043992"
                                 z3="3.520543"/>
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                                 y3="-2.427604"
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                                 z3="0.0000"/>
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                                 y3="-2.427604"
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                                 z3="0.0000"/>
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                                 y3="-0.092123"
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                                 id="a39"
                                 x3="0.289717"
                                 y3="-2.043992"
                                 z3="-3.520543"/>
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                                 id="a40"
                                 x3="1.293509"
                                 y3="3.525176"
                                 z3="1.339445"/>
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                                 id="a41"
                                 x3="0.768566"
                                 y3="-4.636849"
                                 z3="-2.485375"/>
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                                 x3="4.728748"
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                                 id="a44"
                                 x3="4.728748"
                                 y3="-0.706823"
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                                 id="a46"
                                 x3="-2.068353"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3413,-3.0485,-1.8579;.0482,.1414,-5.3627;-.5019,3.0951,1.7191;3.0769,-.6962,1.9264;-.0546,-.0947,-3.6242;2.5247,2.5298,0;-.0546,-.0947,3.6242;3.8292,3.7008,0;.0482,.1414,5.3627;.3413,-3.0485,1.8579;3.0769,-.6962,-1.9264;-.5019,3.0951,-1.7191;.4407,-.7209,-1.2832;-1.7147,-.0505,0;.2852,1.4871,0;.4407,-.7209,1.2832;-1.3841,-3.157,1.5851;.0965,1.7251,-2.9757;-1.7754,-.2667,3.3162;2.9773,1.3819,-1.3486;-2.1562,2.072,-1.5724;3.3412,-.7887,0;-2.1562,2.072,1.5724;.8726,-3.2347,0;.0965,1.7251,2.9757;-1.3841,-3.157,-1.5851;2.9773,1.3819,1.3486;-1.7754,-.2667,-3.3162;2.101,-.0921,-3.3727;-1.0127,4.3649,-2.7996;1.2935,3.5252,-1.3394;.2897,-2.044,3.5205;2.5492,-2.4276,-2.028;-.9675,3.9146,0;2.5492,-2.4276,2.028;-.1753,-.0375,0;.7686,-4.6368,2.4854;2.101,-.0921,3.3727;.2897,-2.044,-3.5205;1.2935,3.5252,1.3394;.7686,-4.6368,-2.4854;4.7287,-.7068,-2.5225;-1.0127,4.3649,2.7996;4.7287,-.7068,2.5225;-2.0684,1.1959,1.0742;-2.0684,1.1959,-1.0742;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27614854</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00419477</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">0.00093120</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">0.00419477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093120</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00903899</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">0.00220638</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>
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                                 id="a1"
                                 x3="0.340914"
                                 y3="-3.048821"
                                 z3="-1.857887"/>
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                                 x3="0.044751"
                                 y3="0.141083"
                                 z3="-5.360541"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.503638"
                                 y3="3.09741"
                                 z3="1.720016"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.075698"
                                 y3="-0.695508"
                                 z3="1.92735"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.053585"
                                 y3="-0.095923"
                                 z3="-3.621855"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.520932"
                                 y3="2.528099"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.053585"
                                 y3="-0.095923"
                                 z3="3.621855"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.826243"
                                 y3="3.698243"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.044751"
                                 y3="0.141083"
                                 z3="5.360541"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.340914"
                                 y3="-3.048821"
                                 z3="1.857887"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.075698"
                                 y3="-0.695508"
                                 z3="-1.92735"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.503638"
                                 y3="3.09741"
                                 z3="-1.720016"/>
                           <atom elementType="O"
                                 id="a13"
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                                 y3="-0.72267"
                                 z3="-1.284046"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.710087"
                                 y3="-0.04964"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.289769"
                                 y3="1.486391"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
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                                 z3="-2.976336"/>
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                                 x3="2.973395"
                                 y3="1.380682"
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                                 z3="-1.573271"/>
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                                 y3="-0.791177"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.156601"
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                                 z3="1.573271"/>
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                                 id="a24"
                                 x3="0.869453"
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                                 id="a25"
                                 x3="0.096635"
                                 y3="1.725484"
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                                 x3="2.973395"
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                                 z3="-1.339367"/>
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                                 x3="0.292734"
                                 y3="-2.045236"
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                                 id="a33"
                                 x3="2.547404"
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                                 z3="-2.028674"/>
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                                 id="a34"
                                 x3="-0.968917"
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                                 z3="0.0000"/>
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                                 id="a35"
                                 x3="2.547404"
                                 y3="-2.426934"
                                 z3="2.028674"/>
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                                 x3="-0.171109"
                                 y3="-0.038063"
                                 z3="0.0000"/>
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                                 id="a37"
                                 x3="0.768796"
                                 y3="-4.637152"
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                                 id="a38"
                                 x3="2.102879"
                                 y3="-0.089733"
                                 z3="3.373999"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.292734"
                                 y3="-2.045236"
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                           <atom elementType="O"
                                 id="a40"
                                 x3="1.291291"
                                 y3="3.526206"
                                 z3="1.339367"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.768796"
                                 y3="-4.637152"
                                 z3="-2.484259"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.728146"
                                 y3="-0.706436"
                                 z3="-2.522589"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.011728"
                                 y3="4.367937"
                                 z3="2.800325"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.728146"
                                 y3="-0.706436"
                                 z3="2.522589"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.064689"
                                 y3="1.19779"
                                 z3="1.074749"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.064689"
                                 y3="1.19779"
                                 z3="-1.074749"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3409,-3.0488,-1.8579;.0448,.1411,-5.3605;-.5036,3.0974,1.72;3.0757,-.6955,1.9273;-.0536,-.0959,-3.6219;2.5209,2.5281,0;-.0536,-.0959,3.6219;3.8262,3.6982,0;.0448,.1411,5.3605;.3409,-3.0488,1.8579;3.0757,-.6955,-1.9273;-.5036,3.0974,-1.72;.4438,-.7227,-1.284;-1.7101,-.0496,0;.2898,1.4864,0;.4438,-.7227,1.284;-1.3854,-3.1561,1.5906;.0966,1.7255,-2.9763;-1.7729,-.2697,3.3074;2.9734,1.3807,-1.3491;-2.1566,2.0729,-1.5733;3.34,-.7912,0;-2.1566,2.0729,1.5733;.8695,-3.24,0;.0966,1.7255,2.9763;-1.3854,-3.1561,-1.5906;2.9734,1.3807,1.3491;-1.7729,-.2697,-3.3074;2.1029,-.0897,-3.374;-1.0117,4.3679,-2.8003;1.2913,3.5262,-1.3394;.2927,-2.0452,3.5227;2.5474,-2.4269,-2.0287;-.9689,3.9165,0;2.5474,-2.4269,2.0287;-.1711,-.0381,0;.7688,-4.6372,2.4843;2.1029,-.0897,3.374;.2927,-2.0452,-3.5227;1.2913,3.5262,1.3394;.7688,-4.6372,-2.4843;4.7281,-.7064,-2.5226;-1.0117,4.3679,2.8003;4.7281,-.7064,2.5226;-2.0647,1.1978,1.0747;-2.0647,1.1978,-1.0747;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27620789</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297951</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">0.00073500</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">0.00297951</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073500</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00626696</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">0.00199990</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="0.340806"
                                 y3="-3.049432"
                                 z3="-1.857738"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.040809"
                                 y3="0.141451"
                                 z3="-5.359536"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.504804"
                                 y3="3.099177"
                                 z3="1.720673"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.07493"
                                 y3="-0.695239"
                                 z3="1.928627"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.052773"
                                 y3="-0.096544"
                                 z3="-3.620524"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.517398"
                                 y3="2.525984"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.052773"
                                 y3="-0.096544"
                                 z3="3.620524"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.821984"
                                 y3="3.697044"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.040809"
                                 y3="0.141451"
                                 z3="5.359536"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.340806"
                                 y3="-3.049432"
                                 z3="1.857738"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.07493"
                                 y3="-0.695239"
                                 z3="-1.928627"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.504804"
                                 y3="3.099177"
                                 z3="-1.720673"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.447721"
                                 y3="-0.724186"
                                 z3="-1.284105"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.705547"
                                 y3="-0.048673"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.295196"
                                 y3="1.4856"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.447721"
                                 y3="-0.724186"
                                 z3="1.284105"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.386401"
                                 y3="-3.156754"
                                 z3="1.595091"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.095534"
                                 y3="1.725432"
                                 z3="-2.977088"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.770954"
                                 y3="-0.270926"
                                 z3="3.301225"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.970633"
                                 y3="1.379462"
                                 z3="-1.349428"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.1573"
                                 y3="2.073635"
                                 z3="-1.57294"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.336516"
                                 y3="-0.793615"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.1573"
                                 y3="2.073635"
                                 z3="1.57294"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.866276"
                                 y3="-3.245575"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.095534"
                                 y3="1.725432"
                                 z3="2.977088"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.386401"
                                 y3="-3.156754"
                                 z3="-1.595091"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.970633"
                                 y3="1.379462"
                                 z3="1.349428"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.770954"
                                 y3="-0.270926"
                                 z3="-3.301225"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.105303"
                                 y3="-0.087572"
                                 z3="-3.37662"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.010813"
                                 y3="4.370091"
                                 z3="-2.801003"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.289577"
                                 y3="3.527656"
                                 z3="-1.339799"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.294615"
                                 y3="-2.044957"
                                 z3="3.522517"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.545711"
                                 y3="-2.426441"
                                 z3="-2.030576"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.970357"
                                 y3="3.917707"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.545711"
                                 y3="-2.426441"
                                 z3="2.030576"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.167256"
                                 y3="-0.039061"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.769846"
                                 y3="-4.636943"
                                 z3="2.485435"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.105303"
                                 y3="-0.087572"
                                 z3="3.37662"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.294615"
                                 y3="-2.044957"
                                 z3="-3.522517"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.289577"
                                 y3="3.527656"
                                 z3="1.339799"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.769846"
                                 y3="-4.636943"
                                 z3="-2.485435"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.72884"
                                 y3="-0.707453"
                                 z3="-2.519662"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.010813"
                                 y3="4.370091"
                                 z3="2.801003"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.72884"
                                 y3="-0.707453"
                                 z3="2.519662"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.062375"
                                 y3="1.200298"
                                 z3="1.072158"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.062375"
                                 y3="1.200298"
                                 z3="-1.072158"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3408,-3.0494,-1.8577;.0408,.1415,-5.3595;-.5048,3.0992,1.7207;3.0749,-.6952,1.9286;-.0528,-.0965,-3.6205;2.5174,2.526,0;-.0528,-.0965,3.6205;3.822,3.697,0;.0408,.1415,5.3595;.3408,-3.0494,1.8577;3.0749,-.6952,-1.9286;-.5048,3.0992,-1.7207;.4477,-.7242,-1.2841;-1.7055,-.0487,0;.2952,1.4856,0;.4477,-.7242,1.2841;-1.3864,-3.1568,1.5951;.0955,1.7254,-2.9771;-1.771,-.2709,3.3012;2.9706,1.3795,-1.3494;-2.1573,2.0736,-1.5729;3.3365,-.7936,0;-2.1573,2.0736,1.5729;.8663,-3.2456,0;.0955,1.7254,2.9771;-1.3864,-3.1568,-1.5951;2.9706,1.3795,1.3494;-1.771,-.2709,-3.3012;2.1053,-.0876,-3.3766;-1.0108,4.3701,-2.801;1.2896,3.5277,-1.3398;.2946,-2.045,3.5225;2.5457,-2.4264,-2.0306;-.9704,3.9177,0;2.5457,-2.4264,2.0306;-.1673,-.0391,0;.7698,-4.6369,2.4854;2.1053,-.0876,3.3766;.2946,-2.045,-3.5225;1.2896,3.5277,1.3398;.7698,-4.6369,-2.4854;4.7288,-.7075,-2.5197;-1.0108,4.3701,2.801;4.7288,-.7075,2.5197;-2.0624,1.2003,1.0722;-2.0624,1.2003,-1.0722;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27627257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00189763</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">0.00058068</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">0.00189763</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058068</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00619685</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">0.00185525</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="0.341105"
                                 y3="-3.049817"
                                 z3="-1.857766"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.036743"
                                 y3="0.142173"
                                 z3="-5.360336"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.505214"
                                 y3="3.100097"
                                 z3="1.721076"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.074301"
                                 y3="-0.695613"
                                 z3="1.929625"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.052432"
                                 y3="-0.096038"
                                 z3="-3.620989"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.514917"
                                 y3="2.523832"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.052432"
                                 y3="-0.096038"
                                 z3="3.620989"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.817588"
                                 y3="3.697227"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.036743"
                                 y3="0.142173"
                                 z3="5.360336"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.341105"
                                 y3="-3.049817"
                                 z3="1.857766"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.074301"
                                 y3="-0.695613"
                                 z3="-1.929625"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.505214"
                                 y3="3.100097"
                                 z3="-1.721076"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.451564"
                                 y3="-0.724824"
                                 z3="-1.28352"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.701993"
                                 y3="-0.048787"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.301393"
                                 y3="1.484747"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.451564"
                                 y3="-0.724824"
                                 z3="1.28352"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.386749"
                                 y3="-3.15784"
                                 z3="1.598373"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093609"
                                 y3="1.725707"
                                 z3="-2.977457"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.770257"
                                 y3="-0.269805"
                                 z3="3.299397"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.969615"
                                 y3="1.378411"
                                 z3="-1.34936"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.157538"
                                 y3="2.073204"
                                 z3="-1.571872"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.330583"
                                 y3="-0.795482"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.157538"
                                 y3="2.073204"
                                 z3="1.571872"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.86432"
                                 y3="-3.248865"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.093609"
                                 y3="1.725707"
                                 z3="2.977457"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.386749"
                                 y3="-3.15784"
                                 z3="-1.598373"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.969615"
                                 y3="1.378411"
                                 z3="1.34936"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.770257"
                                 y3="-0.269805"
                                 z3="-3.299397"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.107302"
                                 y3="-0.086391"
                                 z3="-3.379826"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.010314"
                                 y3="4.370492"
                                 z3="-2.802357"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.288686"
                                 y3="3.529308"
                                 z3="-1.340626"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.294984"
                                 y3="-2.042749"
                                 z3="3.520786"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.544544"
                                 y3="-2.426452"
                                 z3="-2.034201"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.971494"
                                 y3="3.917248"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.544544"
                                 y3="-2.426452"
                                 z3="2.034201"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.164198"
                                 y3="-0.039879"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.77119"
                                 y3="-4.635916"
                                 z3="2.488733"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.107302"
                                 y3="-0.086391"
                                 z3="3.379826"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.294984"
                                 y3="-2.042749"
                                 z3="-3.520786"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.288686"
                                 y3="3.529308"
                                 z3="1.340626"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.77119"
                                 y3="-4.635916"
                                 z3="-2.488733"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.729995"
                                 y3="-0.709535"
                                 z3="-2.514519"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.010314"
                                 y3="4.370492"
                                 z3="2.802357"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.729995"
                                 y3="-0.709535"
                                 z3="2.514519"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.060683"
                                 y3="1.201028"
                                 z3="1.069182"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.060683"
                                 y3="1.201028"
                                 z3="-1.069182"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3411,-3.0498,-1.8578;.0367,.1422,-5.3603;-.5052,3.1001,1.7211;3.0743,-.6956,1.9296;-.0524,-.096,-3.621;2.5149,2.5238,0;-.0524,-.096,3.621;3.8176,3.6972,0;.0367,.1422,5.3603;.3411,-3.0498,1.8578;3.0743,-.6956,-1.9296;-.5052,3.1001,-1.7211;.4516,-.7248,-1.2835;-1.702,-.0488,0;.3014,1.4847,0;.4516,-.7248,1.2835;-1.3867,-3.1578,1.5984;.0936,1.7257,-2.9775;-1.7703,-.2698,3.2994;2.9696,1.3784,-1.3494;-2.1575,2.0732,-1.5719;3.3306,-.7955,0;-2.1575,2.0732,1.5719;.8643,-3.2489,0;.0936,1.7257,2.9775;-1.3867,-3.1578,-1.5984;2.9696,1.3784,1.3494;-1.7703,-.2698,-3.2994;2.1073,-.0864,-3.3798;-1.0103,4.3705,-2.8024;1.2887,3.5293,-1.3406;.295,-2.0427,3.5208;2.5445,-2.4265,-2.0342;-.9715,3.9172,0;2.5445,-2.4265,2.0342;-.1642,-.0399,0;.7712,-4.6359,2.4887;2.1073,-.0864,3.3798;.295,-2.0427,-3.5208;1.2887,3.5293,1.3406;.7712,-4.6359,-2.4887;4.73,-.7095,-2.5145;-1.0103,4.3705,2.8024;4.73,-.7095,2.5145;-2.0607,1.201,1.0692;-2.0607,1.201,-1.0692;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27638200</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138253</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">0.00047343</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">0.00138253</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047343</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329519</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">0.00095598</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="0.341856"
                                 y3="-3.050164"
                                 z3="-1.858035"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.035959"
                                 y3="0.142648"
                                 z3="-5.361209"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.505092"
                                 y3="3.100428"
                                 z3="1.721498"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.073802"
                                 y3="-0.696202"
                                 z3="1.929761"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.05258"
                                 y3="-0.095348"
                                 z3="-3.62181"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.5145"
                                 y3="2.52287"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.05258"
                                 y3="-0.095348"
                                 z3="3.62181"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.815863"
                                 y3="3.697844"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.035959"
                                 y3="0.142648"
                                 z3="5.361209"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.341856"
                                 y3="-3.050164"
                                 z3="1.858035"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.073802"
                                 y3="-0.696202"
                                 z3="-1.929761"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.505092"
                                 y3="3.100428"
                                 z3="-1.721498"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.452718"
                                 y3="-0.72476"
                                 z3="-1.283048"/>
                           <atom elementType="O"
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                                 x3="-1.70112"
                                 y3="-0.047813"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.304075"
                                 y3="1.484308"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.452718"
                                 y3="-0.72476"
                                 z3="1.283048"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.386241"
                                 y3="-3.159099"
                                 z3="1.599901"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.092555"
                                 y3="1.726084"
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                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.770693"
                                 y3="-0.268567"
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                           <atom elementType="O"
                                 id="a20"
                                 x3="2.969961"
                                 y3="1.378169"
                                 z3="-1.349292"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.157642"
                                 y3="2.072899"
                                 z3="-1.572659"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.327287"
                                 y3="-0.79636"
                                 z3="0.0000"/>
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                                 id="a23"
                                 x3="-2.157642"
                                 y3="2.072899"
                                 z3="1.572659"/>
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                                 x3="0.864361"
                                 y3="-3.249111"
                                 z3="0.0000"/>
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                                 x3="0.092555"
                                 y3="1.726084"
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                                 x3="-1.386241"
                                 y3="-3.159099"
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                                 x3="-1.770693"
                                 y3="-0.268567"
                                 z3="-3.300878"/>
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                                 id="a29"
                                 x3="2.107917"
                                 y3="-0.086672"
                                 z3="-3.381365"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.009669"
                                 y3="4.370091"
                                 z3="-2.804017"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.288436"
                                 y3="3.529893"
                                 z3="-1.341128"/>
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                                 id="a32"
                                 x3="0.294326"
                                 y3="-2.04135"
                                 z3="3.51955"/>
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                                 y3="-2.426883"
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                                 x3="-0.972297"
                                 y3="3.916117"
                                 z3="0.0000"/>
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                                 x3="2.544122"
                                 y3="-2.426883"
                                 z3="2.036641"/>
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                                 x3="-0.163212"
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                                 z3="0.0000"/>
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                                 y3="-4.635447"
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                                 x3="2.107917"
                                 y3="-0.086672"
                                 z3="3.381365"/>
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                                 id="a39"
                                 x3="0.294326"
                                 y3="-2.04135"
                                 z3="-3.51955"/>
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                                 id="a40"
                                 x3="1.288436"
                                 y3="3.529893"
                                 z3="1.341128"/>
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                                 id="a41"
                                 x3="0.772667"
                                 y3="-4.635447"
                                 z3="-2.490658"/>
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                                 y3="-0.710781"
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                                 id="a43"
                                 x3="-1.009669"
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                                 id="a44"
                                 x3="4.7302"
                                 y3="-0.710781"
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                                 id="a46"
                                 x3="-2.061321"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3419,-3.0502,-1.858;.036,.1426,-5.3612;-.5051,3.1004,1.7215;3.0738,-.6962,1.9298;-.0526,-.0953,-3.6218;2.5145,2.5229,0;-.0526,-.0953,3.6218;3.8159,3.6978,0;.036,.1426,5.3612;.3419,-3.0502,1.858;3.0738,-.6962,-1.9298;-.5051,3.1004,-1.7215;.4527,-.7248,-1.283;-1.7011,-.0478,0;.3041,1.4843,0;.4527,-.7248,1.283;-1.3862,-3.1591,1.5999;.0926,1.7261,-2.9774;-1.7707,-.2686,3.3009;2.97,1.3782,-1.3493;-2.1576,2.0729,-1.5727;3.3273,-.7964,0;-2.1576,2.0729,1.5727;.8644,-3.2491,0;.0926,1.7261,2.9774;-1.3862,-3.1591,-1.5999;2.97,1.3782,1.3493;-1.7707,-.2686,-3.3009;2.1079,-.0867,-3.3814;-1.0097,4.3701,-2.804;1.2884,3.5299,-1.3411;.2943,-2.0413,3.5196;2.5441,-2.4269,-2.0366;-.9723,3.9161,0;2.5441,-2.4269,2.0366;-.1632,-.0398,0;.7727,-4.6354,2.4907;2.1079,-.0867,3.3814;.2943,-2.0413,-3.5196;1.2884,3.5299,1.3411;.7727,-4.6354,-2.4907;4.7302,-.7108,-2.5119;-1.0097,4.3701,2.804;4.7302,-.7108,2.5119;-2.0613,1.2015,1.0685;-2.0613,1.2015,-1.0685;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27641494</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123945</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">0.00042659</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">0.00123945</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042659</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00248751</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">0.00088616</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">
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                                 id="a1"
                                 x3="0.342868"
                                 y3="-3.050063"
                                 z3="-1.858121"/>
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                                 y3="0.143145"
                                 z3="-5.362254"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.505293"
                                 y3="3.100674"
                                 z3="1.72208"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.072602"
                                 y3="-0.697121"
                                 z3="1.929411"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.052927"
                                 y3="-0.094272"
                                 z3="-3.622948"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.514755"
                                 y3="2.522494"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.052927"
                                 y3="-0.094272"
                                 z3="3.622948"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.815768"
                                 y3="3.698015"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.036316"
                                 y3="0.143145"
                                 z3="5.362254"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.342868"
                                 y3="-3.050063"
                                 z3="1.858121"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.072602"
                                 y3="-0.697121"
                                 z3="-1.929411"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.505293"
                                 y3="3.100674"
                                 z3="-1.72208"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.452674"
                                 y3="-0.724461"
                                 z3="-1.28283"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.700699"
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                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.305698"
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                                 z3="0.0000"/>
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                                 id="a16"
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                                 z3="3.302626"/>
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                                 z3="-1.349476"/>
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                                 z3="-1.573861"/>
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                                 y3="-0.797908"
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                                 z3="1.573861"/>
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                                 x3="0.865935"
                                 y3="-3.247247"
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                                 id="a25"
                                 x3="0.092723"
                                 y3="1.727063"
                                 z3="2.977615"/>
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                                 y3="-2.040232"
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                                 x3="2.543549"
                                 y3="-2.427987"
                                 z3="-2.039125"/>
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                                 id="a34"
                                 x3="-0.973357"
                                 y3="3.91467"
                                 z3="0.0000"/>
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                                 x3="2.543549"
                                 y3="-2.427987"
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                                 x3="-0.162386"
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                                 z3="0.0000"/>
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                                 x3="0.774194"
                                 y3="-4.635085"
                                 z3="2.490798"/>
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                                 id="a38"
                                 x3="2.10772"
                                 y3="-0.087735"
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                           <atom elementType="O"
                                 id="a39"
                                 x3="0.29324"
                                 y3="-2.040232"
                                 z3="-3.519063"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.287894"
                                 y3="3.530082"
                                 z3="1.341268"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.774194"
                                 y3="-4.635085"
                                 z3="-2.490798"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.729224"
                                 y3="-0.711368"
                                 z3="-2.510833"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.009179"
                                 y3="4.369534"
                                 z3="2.806066"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.729224"
                                 y3="-0.711368"
                                 z3="2.510833"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.061382"
                                 y3="1.200606"
                                 z3="1.06872"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061382"
                                 y3="1.200606"
                                 z3="-1.06872"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;4;5;6;7;10;11;3;12;13,14,15,16,36;21;23;2;8;9;17;18;19;20;22;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OOOOOOO1OO1OO1OOOOOP4O1OOOO1O1O1O1HH/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;s23;s21;/rC:.3429,-3.0501,-1.8581;.0363,.1431,-5.3623;-.5053,3.1007,1.7221;3.0726,-.6971,1.9294;-.0529,-.0943,-3.6229;2.5148,2.5225,0;-.0529,-.0943,3.6229;3.8158,3.698,0;.0363,.1431,5.3623;.3429,-3.0501,1.8581;3.0726,-.6971,-1.9294;-.5053,3.1007,-1.7221;.4527,-.7245,-1.2828;-1.7007,-.0465,0;.3057,1.4842,0;.4527,-.7245,1.2828;-1.3854,-3.1599,1.6009;.0927,1.7271,-2.9776;-1.7713,-.2669,3.3026;2.9701,1.3783,-1.3495;-2.1571,2.0718,-1.5739;3.3252,-.7979,0;-2.1571,2.0718,1.5739;.8659,-3.2472,0;.0927,1.7271,2.9776;-1.3854,-3.1599,-1.6009;2.9701,1.3783,1.3495;-1.7713,-.2669,-3.3026;2.1077,-.0877,-3.3819;-1.0092,4.3695,-2.8061;1.2879,3.5301,-1.3413;.2932,-2.0402,3.5191;2.5435,-2.428,-2.0391;-.9734,3.9147,0;2.5435,-2.428,2.0391;-.1624,-.039,0;.7742,-4.6351,2.4908;2.1077,-.0877,3.3819;.2932,-2.0402,-3.5191;1.2879,3.5301,1.3413;.7742,-4.6351,-2.4908;4.7292,-.7114,-2.5108;-1.0092,4.3695,2.8061;4.7292,-.7114,2.5108;-2.0614,1.2006,1.0687;-2.0614,1.2006,-1.0687;/R:/0/N:3,12,7,10,5,1,6,4,11,23,43,21,30,9,19,17,37,2,28,26,41,8,44,42,34,32,39,25,18,24,40,31,38,35,29,33,27,20,22;13,14,15,16,36/E:(1,2)(3,5)(4,6)(8,9)(10,12)(11,13)(14,15,18,19)(16,17,20,21)(23,24)(26,27)(28,29)(31,32)(33,35)(34,36)(37,38);(1,2,3,4)/CRV:11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27643218</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115011</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">0.00034056</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">0.00115011</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034056</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296508</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">0.00085521</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="0.343958"
                                 y3="-3.05019"
                                 z3="-1.858291"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.036932"
                                 y3="0.144007"
                                 z3="-5.363259"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.5057"
                                 y3="3.101042"
                                 z3="1.722684"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="3.071096"
                                 y3="-0.698115"
                                 z3="1.929376"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="-0.053533"
                                 y3="-0.093039"
                                 z3="-3.62407"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.515288"
                                 y3="2.52223"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-0.053533"
                                 y3="-0.093039"
                                 z3="3.62407"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.816486"
                                 y3="3.697576"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.036932"
                                 y3="0.144007"
                                 z3="5.363259"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="0.343958"
                                 y3="-3.05019"
                                 z3="1.858291"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="3.071096"
                                 y3="-0.698115"
                                 z3="-1.929376"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-0.5057"
                                 y3="3.101042"
                                 z3="-1.722684"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.452541"
                                 y3="-0.72457"
                                 z3="-1.283054"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.700052"
                                 y3="-0.045928"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.306402"
                                 y3="1.484173"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.452541"
                                 y3="-0.72457"
                                 z3="1.283054"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.38452"
                                 y3="-3.16061"
                                 z3="1.602247"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.093903"
                                 y3="1.727825"
                                 z3="-2.9781"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.77189"
                                 y3="-0.265413"
                                 z3="3.303897"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.969727"
                                 y3="1.378543"
                                 z3="-1.349712"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.156485"
                                 y3="2.070953"
                                 z3="-1.575109"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.322263"
                                 y3="-0.79902"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.156485"
                                 y3="2.070953"
                                 z3="1.575109"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="0.867466"
                                 y3="-3.245622"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.093903"
                                 y3="1.727825"
                                 z3="2.9781"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.38452"
                                 y3="-3.16061"
                                 z3="-1.602247"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.969727"
                                 y3="1.378543"
                                 z3="1.349712"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-1.77189"
                                 y3="-0.265413"
                                 z3="-3.303897"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.10751"
                                 y3="-0.088407"
                                 z3="-3.38207"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-1.00865"
                                 y3="4.369702"
                                 z3="-2.807352"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.287107"
                                 y3="3.530151"
                                 z3="-1.340992"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="0.292396"
                                 y3="-2.039514"
                                 z3="3.519226"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.543088"
                                 y3="-2.429324"
                                 z3="-2.041231"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-0.974506"
                                 y3="3.913773"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.543088"
                                 y3="-2.429324"
                                 z3="2.041231"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.161469"
                                 y3="-0.038505"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.77569"
                                 y3="-4.635401"
                                 z3="2.490109"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.10751"
                                 y3="-0.088407"
                                 z3="3.38207"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="0.292396"
                                 y3="-2.039514"
                                 z3="-3.519226"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.287107"
                                 y3="3.530151"
                                 z3="1.340992"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="0.77569"
                                 y3="-4.635401"
                                 z3="-2.490109"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="4.728092"
                                 y3="-0.71129"
                                 z3="-2.510143"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.00865"
                                 y3="4.369702"
                                 z3="2.807352"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="4.728092"
                                 y3="-0.71129"
                                 z3="2.510143"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.061192"
                                 y3="1.199773"
                                 z3="1.06966"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061192"
                                 y3="1.199773"
                                 z3="-1.06966"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.2H2O.28O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;2*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Mo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4/h10,12H;">
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               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.27663160</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075030</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">0.00026355</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">
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026355</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                        <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">C(S)</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H</array>
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                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:systemtime">
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               </property>
               <property dictRef="cc:elapsedtime">
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               </property>
               <property dictRef="cc:zeropoint">
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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123.2458 123.3625 123.7683 124.1049 124.2061 125.0185 125.3157 125.4728 125.7818 126.1019 126.3260 126.4750 126.8755 126.9883 127.2651 127.4839 127.5242 127.9134 128.0131 128.4265 128.5381 128.7244 128.7684 129.3448 129.4108 129.6117 129.9291 130.0468 130.3855 130.5138 130.7164 130.9886 131.2322 131.4004 131.6606 131.8175 132.0326 132.2232 132.2793 132.9677 133.0647 133.0797 133.1969 133.4042 133.7774 133.9336 134.3224 134.4576 134.6866 134.7519 134.8942 135.2351 135.5579 136.1802 136.5031 136.6196 136.6298 137.1988 137.3388 137.9423 138.0935 138.1253 138.7264 139.0306 139.1415 139.3184 139.5033 139.8404 139.8635 140.1018 141.2528 142.1413 142.1956 142.2189 142.3484 143.1731 143.5154 143.8123 144.2498 144.3424 144.6472 144.9459 145.9504 146.2083 147.0704 147.1837 147.6480 147.6537 148.2514 148.7199 148.7591 149.5852 150.7986 150.8575 151.0603 154.5144 155.5466 157.3309 158.4094 159.1960 160.3728 160.5287 162.0268 163.2919 163.7680 164.1252 165.0833 165.5660 166.9466 167.6345 168.3945 168.4241 169.2243 170.9419 172.6726 173.1009 173.5116 175.3999 177.1159 177.5031 178.3033 180.7112 304.6300 317.6070 325.2694 356.6749 915.5037 916.4995 916.6898 918.2119 918.5499 919.3108 920.1273 921.6641 923.5220 924.8506 926.8166 927.3936 930.4319 931.1195 934.7428 935.9791 936.8075 938.0994 940.1089 942.4224 942.7256 943.3376 943.9884 945.9414 946.1124 950.6080 953.2415 953.8930 961.1468 966.4938 971.9057 972.7500 975.3807 980.8596</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000074743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00037389086135</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00016563365012</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="46">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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">2.1821 -0.7955 2.2406 2.1945 2.1725 2.2797 2.1725 -0.7885 -0.7955 2.1821 2.1945 2.2406 -1.0275 -0.9300 -1.0466 -1.0275 -0.7544 -0.9326 -0.7480 -0.8882 -0.7725 -0.9445 -0.7725 -0.9498 -0.9326 -0.7544 -0.8882 -0.7480 -0.9161 -0.7667 -0.9181 -0.9561 -0.8851 -0.9191 -0.8851 2.0857 -0.7973 -0.9161 -0.9561 -0.9181 -0.7973 -0.8038 -0.7667 -0.8038 0.2788 0.2788</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="46">1.9696 1.9629 1.9518 1.9662 1.9829 1.9455 1.9829 1.9644 1.9629 1.9696 1.9662 1.9518 1.9002 1.9096 1.8976 1.9002 1.9697 1.9359 1.9698 1.9486 1.8760 1.9351 1.8760 1.9393 1.9359 1.9697 1.9486 1.9698 1.9483 1.9675 1.9464 1.9429 1.9554 1.9402 1.9554 2.5594 1.9622 1.9483 1.9429 1.9464 1.9622 1.9631 1.9675 1.9631 0.5535 0.5535</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="46">6.1278 4.8036 6.1178 6.1249 6.1293 6.0956 6.1293 4.7945 4.8036 6.1278 6.1249 6.1178 5.0907 4.9789 5.1115 5.0907 4.7546 4.9718 4.7484 4.9122 4.8687 4.9852 4.8687 4.9852 4.9718 4.7546 4.9122 4.7484 4.9418 4.7682 4.9451 4.9862 4.9019 4.9517 4.9019 7.5396 4.8065 4.9418 4.9862 4.9451 4.8065 4.8113 4.7682 4.8113 0.1677 0.1677</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="46">3.7204 0.0290 3.6897 3.7144 3.7153 3.6792 3.7153 0.0295 0.0290 3.7204 3.7144 3.6897 0.0366 0.0415 0.0375 0.0366 0.0301 0.0249 0.0298 0.0274 0.0279 0.0242 0.0279 0.0254 0.0249 0.0301 0.0274 0.0298 0.0260 0.0309 0.0265 0.0270 0.0278 0.0272 0.0278 0.8153 0.0286 0.0260 0.0270 0.0265 0.0286 0.0293 0.0309 0.0293 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="46">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 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="46">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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="46">3.142622 -1.074249 3.165067 3.145445 3.143206 3.158646 3.143206 -1.064466 -1.074249 3.142622 3.145445 3.165067 -1.118889 -0.800398 -1.130554 -1.118889 -1.038424 -1.220423 -1.028617 -1.173140 -0.763513 -1.233956 -0.763513 -1.224966 -1.220423 -1.038424 -1.173140 -1.028617 -1.192513 -1.041810 -1.185936 -1.214549 -1.164462 -1.205428 -1.164462 1.995229 -1.075303 -1.192513 -1.214549 -1.185936 -1.075303 -1.084544 -1.041810 -1.084544 0.032979 0.032979</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="46">2.355868 -0.867989 2.355362 2.355035 2.351513 2.370105 2.351513 -0.847992 -0.867989 2.355868 2.355035 2.355362 -0.871858 -0.711477 -0.873969 -0.871858 -0.835492 -0.926461 -0.831565 -0.928517 -0.883649 -0.934159 -0.883649 -0.912688 -0.926461 -0.835492 -0.928517 -0.831565 -0.979173 -0.808282 -0.965301 -0.977650 -0.961439 -0.960219 -0.961439 1.576465 -0.875578 -0.979173 -0.977650 -0.965301 -0.875578 -0.871500 -0.808282 -0.871500 0.313644 0.313644</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="46">2.439549 -0.840320 2.440385 2.436084 2.437768 2.451502 2.437768 -0.803195 -0.840320 2.439549 2.436084 2.440385 -0.914078 -0.722889 -0.922050 -0.914078 -0.839920 -1.014023 -0.853081 -0.986232 -0.976148 -1.051192 -0.976148 -0.995705 -1.014023 -0.839920 -0.986232 -0.853081 -0.991201 -0.777571 -1.012872 -1.065497 -0.965325 -1.016837 -0.965325 1.553064 -0.857819 -0.991201 -1.065497 -1.012872 -0.857819 -0.843971 -0.777571 -0.843971 0.437923 0.437923</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-23.54703070 1.71857887 -0.00000000</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">23.60966260</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">64.51862349 19.39411958 0.00000000 -23.29447908 0.00000000 -41.22414441</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-271.0098</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">350.6564</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-92.3664</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-314.6673</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-61.0998</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-388.4869</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:36  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:37  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">Feb11-2023 15:37:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:38  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">Feb11-2023 15:37:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 15:37:39  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">Feb11-2023 15:37:40  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.59592900</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.95536749</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.08886422</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.18272861</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.20953060</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.22710309</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.23383316</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.23673809</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24246144</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24405336</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24643713</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24712052</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24790093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24823093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24996229</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25070464</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24503566</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.23953001</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24450163</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24855938</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.05457035</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.16665111</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24278022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25071509</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24931801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.24464736</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25050842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25436185</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25564021</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.25921022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26139716</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26238136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26328089</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26360565</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26383501</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26413985</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26424729</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26429834</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26433743</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26440823</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26453924</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26465513</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26485579</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26631238</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26835268</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26708265</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.26908290</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27128114</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27245043</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27427547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27466096</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27520269</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27547376</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27564784</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27590329</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27600473</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27609598</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27614854</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27620789</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27627257</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27638200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27641494</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27643218</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.27663160</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
