<?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">Nov13-2019 16:05:12</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="2.5901"
                        y3="0.0005"
                        z3="-0.1816"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.3806"
                        y3="-0.0003"
                        z3="-0.0118"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.1190"
                        y3="-2.1481"
                        z3="-0.9059"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.1198"
                        y3="2.1483"
                        z3="-0.9055"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.0670"
                        y3="-0.0005"
                        z3="2.0641"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.4121"
                        y3="0.0004"
                        z3="-0.6921"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.3036"
                        y3="0.0008"
                        z3="-0.4425"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.0859"
                        y3="-0.0010"
                        z3="-0.3525"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.8524"
                        y3="-1.5461"
                        z3="-0.8683"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0212"
                        y3="1.8465"
                        z3="-0.4570"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.1870"
                        y3="0.0002"
                        z3="1.5881"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.0182"
                        y3="-0.0010"
                        z3="1.7905"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.2088"
                        y3="-2.2361"
                        z3="-2.6416"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.2102"
                        y3="2.2385"
                        z3="-2.6410"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.0694"
                        y3="-3.8078"
                        z3="-0.4097"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.0679"
                        y3="3.8073"
                        z3="-0.4070"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1250"
                        y3="-1.6810"
                        z3="1.3747"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.1241"
                        y3="1.6805"
                        z3="1.3765"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.1983"
                        y3="-0.0013"
                        z3="3.7960"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.0203"
                        y3="-1.8469"
                        z3="-0.4578"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.8515"
                        y3="1.5471"
                        z3="-0.8679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
               </bondArray>
               <formula concise="Mo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5901,.0005,-.1816;-2.3806,-.0003,-.0118;-.119,-2.1481,-.9059;-.1198,2.1483,-.9055;.067,-.0005,2.0641;-.4121,.0004,-.6921;4.3036,.0008,-.4425;-4.0859,-.001,-.3525;1.8524,-1.5461,-.8683;-2.0212,1.8465,-.457;2.187,.0002,1.5881;-2.0182,-.001,1.7905;-.2088,-2.2361,-2.6416;-.2102,2.2385,-2.641;.0694,-3.8078,-.4097;.0679,3.8073,-.407;.125,-1.681,1.3747;.1241,1.6805,1.3765;.1983,-.0013,3.796;-2.0203,-1.8469,-.4578;1.8515,1.5471,-.8679;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="154" startLine="152">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="158" startLine="156">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="167" startLine="160">
                     <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">Nov13-2019 16:05:07</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">4p</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">Nov13-2019 16:05:10</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>
            </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">-6.39572016</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01718062</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">0.00655578</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">0.01718062</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00655578</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02874665</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">0.00681278</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="2.588436"
                                 y3="0.00055"
                                 z3="-0.178984"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.378049"
                                 y3="-0.000274"
                                 z3="-0.004987"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.119023"
                                 y3="-2.148076"
                                 z3="-0.91214"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.11988"
                                 y3="2.148245"
                                 z3="-0.911725"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.066744"
                                 y3="-0.000522"
                                 z3="2.069749"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.415023"
                                 y3="0.000433"
                                 z3="-0.695919"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.31108"
                                 y3="0.000891"
                                 z3="-0.413773"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.089379"
                                 y3="-0.000964"
                                 z3="-0.347681"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.85832"
                                 y3="-1.546988"
                                 z3="-0.882934"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.024423"
                                 y3="1.850583"
                                 z3="-0.458261"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.1886"
                                 y3="0.000134"
                                 z3="1.597365"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.020349"
                                 y3="-0.000993"
                                 z3="1.802997"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.217564"
                                 y3="-2.234749"
                                 z3="-2.653039"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.219024"
                                 y3="2.237159"
                                 z3="-2.652431"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.069742"
                                 y3="-3.815838"
                                 z3="-0.415911"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.068222"
                                 y3="3.815458"
                                 z3="-0.413305"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.130299"
                                 y3="-1.68956"
                                 z3="1.374685"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.129495"
                                 y3="1.688988"
                                 z3="1.376514"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.197879"
                                 y3="-0.001301"
                                 z3="3.809242"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.023494"
                                 y3="-1.850924"
                                 z3="-0.45918"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.857443"
                                 y3="1.548037"
                                 z3="-0.882512"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5884,.0006,-.179;-2.378,-.0003,-.005;-.119,-2.1481,-.9121;-.1199,2.1482,-.9117;.0667,-.0005,2.0697;-.415,.0004,-.6959;4.3111,.0009,-.4138;-4.0894,-.001,-.3477;1.8583,-1.547,-.8829;-2.0244,1.8506,-.4583;2.1886,.0001,1.5974;-2.0203,-.001,1.803;-.2176,-2.2347,-2.653;-.219,2.2372,-2.6524;.0697,-3.8158,-.4159;.0682,3.8155,-.4133;.1303,-1.6896,1.3747;.1295,1.689,1.3765;.1979,-.0013,3.8092;-2.0235,-1.8509,-.4592;1.8574,1.548,-.8825;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39655336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00689114</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">0.00257000</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">0.00689114</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257000</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02995899</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">0.00624461</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="2.585117"
                                 y3="0.000557"
                                 z3="-0.176544"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.374758"
                                 y3="-0.000271"
                                 z3="0.002924"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.11812"
                                 y3="-2.147093"
                                 z3="-0.917901"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119021"
                                 y3="2.147282"
                                 z3="-0.917433"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.065217"
                                 y3="-0.000554"
                                 z3="2.074795"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.419027"
                                 y3="0.000418"
                                 z3="-0.698661"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.310675"
                                 y3="0.000966"
                                 z3="-0.383814"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.08595"
                                 y3="-0.000881"
                                 z3="-0.342469"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.865299"
                                 y3="-1.545683"
                                 z3="-0.899836"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.026641"
                                 y3="1.85363"
                                 z3="-0.459343"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.18777"
                                 y3="0.000086"
                                 z3="1.60315"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.022842"
                                 y3="-0.001009"
                                 z3="1.815363"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.225149"
                                 y3="-2.232162"
                                 z3="-2.658687"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.226664"
                                 y3="2.23447"
                                 z3="-2.658031"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070144"
                                 y3="-3.816734"
                                 z3="-0.423308"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.068674"
                                 y3="3.816407"
                                 z3="-0.420794"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.135458"
                                 y3="-1.69297"
                                 z3="1.375959"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.134673"
                                 y3="1.692327"
                                 z3="1.377748"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.196472"
                                 y3="-0.001297"
                                 z3="3.814388"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.025674"
                                 y3="-1.853935"
                                 z3="-0.46033"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.864397"
                                 y3="1.546736"
                                 z3="-0.899407"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5851,.0006,-.1765;-2.3748,-.0003,.0029;-.1181,-2.1471,-.9179;-.119,2.1473,-.9174;.0652,-.0006,2.0748;-.419,.0004,-.6987;4.3107,.001,-.3838;-4.086,-.0009,-.3425;1.8653,-1.5457,-.8998;-2.0266,1.8536,-.4593;2.1878,.0001,1.6032;-2.0228,-.001,1.8154;-.2251,-2.2322,-2.6587;-.2267,2.2345,-2.658;.0701,-3.8167,-.4233;.0687,3.8164,-.4208;.1355,-1.693,1.376;.1347,1.6923,1.3777;.1965,-.0013,3.8144;-2.0257,-1.8539,-.4603;1.8644,1.5467,-.8994;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39683036</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484813</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">0.00223472</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">0.00484813</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223472</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02222459</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">0.00536151</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="2.5805"
                                 y3="0.000572"
                                 z3="-0.172896"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.370456"
                                 y3="-0.000271"
                                 z3="0.011109"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116735"
                                 y3="-2.145693"
                                 z3="-0.92324"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.117674"
                                 y3="2.145908"
                                 z3="-0.922703"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.061912"
                                 y3="-0.000584"
                                 z3="2.079616"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.423522"
                                 y3="0.000397"
                                 z3="-0.701001"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.306494"
                                 y3="0.001039"
                                 z3="-0.36159"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.078798"
                                 y3="-0.000789"
                                 z3="-0.339325"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.871708"
                                 y3="-1.542523"
                                 z3="-0.915741"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.027339"
                                 y3="1.854925"
                                 z3="-0.45961"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.184549"
                                 y3="0.000065"
                                 z3="1.606516"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.025666"
                                 y3="-0.001073"
                                 z3="1.826195"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.230404"
                                 y3="-2.23043"
                                 z3="-2.662109"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.231995"
                                 y3="2.232608"
                                 z3="-2.661394"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070787"
                                 y3="-3.813964"
                                 z3="-0.42931"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.069415"
                                 y3="3.8137"
                                 z3="-0.4269"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139387"
                                 y3="-1.691434"
                                 z3="1.378518"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.138576"
                                 y3="1.690739"
                                 z3="1.38026"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.194883"
                                 y3="-0.001292"
                                 z3="3.817405"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.026369"
                                 y3="-1.855192"
                                 z3="-0.460702"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.870794"
                                 y3="1.543582"
                                 z3="-0.915328"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5805,.0006,-.1729;-2.3705,-.0003,.0111;-.1167,-2.1457,-.9232;-.1177,2.1459,-.9227;.0619,-.0006,2.0796;-.4235,.0004,-.701;4.3065,.001,-.3616;-4.0788,-.0008,-.3393;1.8717,-1.5425,-.9157;-2.0273,1.8549,-.4596;2.1845,.0001,1.6065;-2.0257,-.0011,1.8262;-.2304,-2.2304,-2.6621;-.232,2.2326,-2.6614;.0708,-3.814,-.4293;.0694,3.8137,-.4269;.1394,-1.6914,1.3785;.1386,1.6907,1.3803;.1949,-.0013,3.8174;-2.0264,-1.8552,-.4607;1.8708,1.5436,-.9153;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39699266</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00454898</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">0.00159600</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">0.00454898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00159600</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00642067</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">0.00269501</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="2.57695"
                                 y3="0.00059"
                                 z3="-0.168831"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.366392"
                                 y3="-0.000281"
                                 z3="0.015867"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116034"
                                 y3="-2.145054"
                                 z3="-0.927075"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.116997"
                                 y3="2.145295"
                                 z3="-0.926465"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.058191"
                                 y3="-0.000592"
                                 z3="2.083421"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.426199"
                                 y3="0.000374"
                                 z3="-0.703706"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.302614"
                                 y3="0.001068"
                                 z3="-0.358859"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.072708"
                                 y3="-0.000751"
                                 z3="-0.341096"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.87335"
                                 y3="-1.539636"
                                 z3="-0.922162"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.02593"
                                 y3="1.854276"
                                 z3="-0.458827"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.181539"
                                 y3="0.000074"
                                 z3="1.608416"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.027524"
                                 y3="-0.001114"
                                 z3="1.83153"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.231617"
                                 y3="-2.232526"
                                 z3="-2.664727"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.233167"
                                 y3="2.234588"
                                 z3="-2.663951"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.07143"
                                 y3="-3.811256"
                                 z3="-0.430441"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.070111"
                                 y3="3.811039"
                                 z3="-0.428076"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140441"
                                 y3="-1.687572"
                                 z3="1.380895"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.139606"
                                 y3="1.686876"
                                 z3="1.382593"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.194921"
                                 y3="-0.001292"
                                 z3="3.82098"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.024977"
                                 y3="-1.85454"
                                 z3="-0.459976"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.872444"
                                 y3="1.540724"
                                 z3="-0.92174"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.577,.0006,-.1688;-2.3664,-.0003,.0159;-.116,-2.1451,-.9271;-.117,2.1453,-.9265;.0582,-.0006,2.0834;-.4262,.0004,-.7037;4.3026,.0011,-.3589;-4.0727,-.0008,-.3411;1.8734,-1.5396,-.9222;-2.0259,1.8543,-.4588;2.1815,.0001,1.6084;-2.0275,-.0011,1.8315;-.2316,-2.2325,-2.6647;-.2332,2.2346,-2.664;.0714,-3.8113,-.4304;.0701,3.811,-.4281;.1404,-1.6876,1.3809;.1396,1.6869,1.3826;.1949,-.0013,3.821;-2.025,-1.8545,-.46;1.8724,1.5407,-.9217;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39707123</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00397804</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">0.00099719</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">0.00397804</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099719</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00699798</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">0.00322078</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="2.573655"
                                 y3="0.000608"
                                 z3="-0.164281"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.361081"
                                 y3="-0.000301"
                                 z3="0.01921"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116122"
                                 y3="-2.145283"
                                 z3="-0.931956"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.1171"
                                 y3="2.145567"
                                 z3="-0.931251"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.053751"
                                 y3="-0.000597"
                                 z3="2.088608"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.428227"
                                 y3="0.000347"
                                 z3="-0.709369"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.298509"
                                 y3="0.001069"
                                 z3="-0.364973"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.065776"
                                 y3="-0.000736"
                                 z3="-0.346813"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.870864"
                                 y3="-1.537156"
                                 z3="-0.923298"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.022701"
                                 y3="1.853245"
                                 z3="-0.457211"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.179932"
                                 y3="0.000098"
                                 z3="1.611287"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.02892"
                                 y3="-0.001148"
                                 z3="1.835665"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.231654"
                                 y3="-2.239524"
                                 z3="-2.668875"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.233233"
                                 y3="2.241469"
                                 z3="-2.668012"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.072243"
                                 y3="-3.808999"
                                 z3="-0.428515"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.070999"
                                 y3="3.808854"
                                 z3="-0.426216"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140237"
                                 y3="-1.683355"
                                 z3="1.383358"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.139378"
                                 y3="1.682674"
                                 z3="1.38499"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.197098"
                                 y3="-0.001308"
                                 z3="3.826717"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.021794"
                                 y3="-1.853513"
                                 z3="-0.458427"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.869992"
                                 y3="1.538278"
                                 z3="-0.922869"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5737,.0006,-.1643;-2.3611,-.0003,.0192;-.1161,-2.1453,-.932;-.1171,2.1456,-.9313;.0538,-.0006,2.0886;-.4282,.0003,-.7094;4.2985,.0011,-.365;-4.0658,-.0007,-.3468;1.8709,-1.5372,-.9233;-2.0227,1.8532,-.4572;2.1799,.0001,1.6113;-2.0289,-.0011,1.8357;-.2317,-2.2395,-2.6689;-.2332,2.2415,-2.668;.0722,-3.809,-.4285;.071,3.8089,-.4262;.1402,-1.6834,1.3834;.1394,1.6827,1.385;.1971,-.0013,3.8267;-2.0218,-1.8535,-.4584;1.87,1.5383,-.9229;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39713370</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311151</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">0.00093277</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">0.00311151</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093277</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01040668</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">0.00408123</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="2.570306"
                                 y3="0.000616"
                                 z3="-0.160804"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.354805"
                                 y3="-0.000332"
                                 z3="0.021756"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116792"
                                 y3="-2.146253"
                                 z3="-0.938099"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.117789"
                                 y3="2.146602"
                                 z3="-0.937268"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.04928"
                                 y3="-0.000606"
                                 z3="2.095776"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.430624"
                                 y3="0.000312"
                                 z3="-0.718657"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.294295"
                                 y3="0.001073"
                                 z3="-0.369946"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.057169"
                                 y3="-0.000728"
                                 z3="-0.355269"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.865571"
                                 y3="-1.535566"
                                 z3="-0.922477"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.018749"
                                 y3="1.853373"
                                 z3="-0.455087"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.180922"
                                 y3="0.000123"
                                 z3="1.614776"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.029888"
                                 y3="-0.00117"
                                 z3="1.840299"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.232942"
                                 y3="-2.249931"
                                 z3="-2.674345"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.234545"
                                 y3="2.251744"
                                 z3="-2.673368"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.073538"
                                 y3="-3.807053"
                                 z3="-0.425591"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.072367"
                                 y3="3.80701"
                                 z3="-0.423355"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139907"
                                 y3="-1.679749"
                                 z3="1.386187"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.139025"
                                 y3="1.679073"
                                 z3="1.387722"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.201294"
                                 y3="-0.001303"
                                 z3="3.833931"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.017889"
                                 y3="-1.853652"
                                 z3="-0.456379"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.864735"
                                 y3="1.536706"
                                 z3="-0.92203"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5703,.0006,-.1608;-2.3548,-.0003,.0218;-.1168,-2.1463,-.9381;-.1178,2.1466,-.9373;.0493,-.0006,2.0958;-.4306,.0003,-.7187;4.2943,.0011,-.3699;-4.0572,-.0007,-.3553;1.8656,-1.5356,-.9225;-2.0187,1.8534,-.4551;2.1809,.0001,1.6148;-2.0299,-.0012,1.8403;-.2329,-2.2499,-2.6743;-.2345,2.2517,-2.6734;.0735,-3.8071,-.4256;.0724,3.807,-.4234;.1399,-1.6797,1.3862;.139,1.6791,1.3877;.2013,-.0013,3.8339;-2.0179,-1.8537,-.4564;1.8647,1.5367,-.922;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39718658</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00427106</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">0.00098392</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">0.00427106</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00098392</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01299757</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">0.00462335</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="2.567129"
                                 y3="0.000602"
                                 z3="-0.159726"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.348625"
                                 y3="-0.000377"
                                 z3="0.022679"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.117647"
                                 y3="-2.147964"
                                 z3="-0.944339"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118656"
                                 y3="2.14839"
                                 z3="-0.943357"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.045415"
                                 y3="-0.000613"
                                 z3="2.104828"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.434022"
                                 y3="0.000266"
                                 z3="-0.731654"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.290763"
                                 y3="0.001063"
                                 z3="-0.37027"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.048089"
                                 y3="-0.000731"
                                 z3="-0.365916"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.858723"
                                 y3="-1.535461"
                                 z3="-0.920827"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.015012"
                                 y3="1.855519"
                                 z3="-0.452475"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.185104"
                                 y3="0.000185"
                                 z3="1.617225"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.030488"
                                 y3="-0.00118"
                                 z3="1.844589"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.236486"
                                 y3="-2.261687"
                                 z3="-2.679938"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.238038"
                                 y3="2.263392"
                                 z3="-2.678819"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.075756"
                                 y3="-3.805896"
                                 z3="-0.422769"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.074622"
                                 y3="3.805972"
                                 z3="-0.420578"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.139927"
                                 y3="-1.676673"
                                 z3="1.389681"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.139017"
                                 y3="1.675991"
                                 z3="1.391091"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.206921"
                                 y3="-0.001268"
                                 z3="3.842508"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.014188"
                                 y3="-1.855828"
                                 z3="-0.453832"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.857925"
                                 y3="1.536589"
                                 z3="-0.92033"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5671,.0006,-.1597;-2.3486,-.0004,.0227;-.1176,-2.148,-.9443;-.1187,2.1484,-.9434;.0454,-.0006,2.1048;-.434,.0003,-.7317;4.2908,.0011,-.3703;-4.0481,-.0007,-.3659;1.8587,-1.5355,-.9208;-2.015,1.8555,-.4525;2.1851,.0002,1.6172;-2.0305,-.0012,1.8446;-.2365,-2.2617,-2.6799;-.238,2.2634,-2.6788;.0758,-3.8059,-.4228;.0746,3.806,-.4206;.1399,-1.6767,1.3897;.139,1.676,1.3911;.2069,-.0013,3.8425;-2.0142,-1.8558,-.4538;1.8579,1.5366,-.9203;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39723673</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342824</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">0.00080198</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">0.00342824</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01240443</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">0.00359551</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="2.565229"
                                 y3="0.000598"
                                 z3="-0.160794"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.345144"
                                 y3="-0.000418"
                                 z3="0.021317"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.1178"
                                 y3="-2.149715"
                                 z3="-0.947638"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.11881"
                                 y3="2.15021"
                                 z3="-0.94654"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.042982"
                                 y3="-0.000624"
                                 z3="2.112902"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.438215"
                                 y3="0.000228"
                                 z3="-0.744059"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.289079"
                                 y3="0.001065"
                                 z3="-0.367719"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.042388"
                                 y3="-0.00074"
                                 z3="-0.374926"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.854355"
                                 y3="-1.536455"
                                 z3="-0.92008"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.013036"
                                 y3="1.858613"
                                 z3="-0.449918"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.190019"
                                 y3="0.000143"
                                 z3="1.616887"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.030985"
                                 y3="-0.001117"
                                 z3="1.84592"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.240916"
                                 y3="-2.269262"
                                 z3="-2.68259"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.242329"
                                 y3="2.270892"
                                 z3="-2.681371"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.078489"
                                 y3="-3.805945"
                                 z3="-0.421401"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.077296"
                                 y3="3.80612"
                                 z3="-0.419214"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.140575"
                                 y3="-1.67388"
                                 z3="1.393146"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.139676"
                                 y3="1.673169"
                                 z3="1.394433"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.210602"
                                 y3="-0.001221"
                                 z3="3.850089"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.01222"
                                 y3="-1.858994"
                                 z3="-0.45121"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.853592"
                                 y3="1.53762"
                                 z3="-0.919464"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5652,.0006,-.1608;-2.3451,-.0004,.0213;-.1178,-2.1497,-.9476;-.1188,2.1502,-.9465;.043,-.0006,2.1129;-.4382,.0002,-.7441;4.2891,.0011,-.3677;-4.0424,-.0007,-.3749;1.8544,-1.5365,-.9201;-2.013,1.8586,-.4499;2.19,.0001,1.6169;-2.031,-.0011,1.8459;-.2409,-2.2693,-2.6826;-.2423,2.2709,-2.6814;.0785,-3.8059,-.4214;.0773,3.8061,-.4192;.1406,-1.6739,1.3931;.1397,1.6732,1.3944;.2106,-.0012,3.8501;-2.0122,-1.859,-.4512;1.8536,1.5376,-.9195;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39728202</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210350</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">0.00071999</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">0.00210350</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071999</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01661265</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">0.00427211</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="2.563625"
                                 y3="0.000597"
                                 z3="-0.161812"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.342218"
                                 y3="-0.00047"
                                 z3="0.018174"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.11725"
                                 y3="-2.151899"
                                 z3="-0.949883"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118251"
                                 y3="2.152465"
                                 z3="-0.948653"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.039629"
                                 y3="-0.000631"
                                 z3="2.123242"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.445048"
                                 y3="0.000174"
                                 z3="-0.760671"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.28761"
                                 y3="0.001068"
                                 z3="-0.367259"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.037303"
                                 y3="-0.000742"
                                 z3="-0.385879"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.851309"
                                 y3="-1.537452"
                                 z3="-0.920392"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.011137"
                                 y3="1.862309"
                                 z3="-0.445861"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.195176"
                                 y3="0.000083"
                                 z3="1.615306"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.03191"
                                 y3="-0.001044"
                                 z3="1.845121"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.24636"
                                 y3="-2.276644"
                                 z3="-2.683763"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.247572"
                                 y3="2.278216"
                                 z3="-2.682441"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.082439"
                                 y3="-3.80637"
                                 z3="-0.419793"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.081138"
                                 y3="3.806657"
                                 z3="-0.417596"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.142001"
                                 y3="-1.669177"
                                 z3="1.397654"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.141148"
                                 y3="1.668423"
                                 z3="1.398773"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.212773"
                                 y3="-0.001154"
                                 z3="3.860196"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.010329"
                                 y3="-1.862789"
                                 z3="-0.447063"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.850579"
                                 y3="1.53867"
                                 z3="-0.91963"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5636,.0006,-.1618;-2.3422,-.0005,.0182;-.1172,-2.1519,-.9499;-.1183,2.1525,-.9487;.0396,-.0006,2.1232;-.445,.0002,-.7607;4.2876,.0011,-.3673;-4.0373,-.0007,-.3859;1.8513,-1.5375,-.9204;-2.0111,1.8623,-.4459;2.1952,.0001,1.6153;-2.0319,-.001,1.8451;-.2464,-2.2766,-2.6838;-.2476,2.2782,-2.6824;.0824,-3.8064,-.4198;.0811,3.8067,-.4176;.142,-1.6692,1.3977;.1411,1.6684,1.3988;.2128,-.0012,3.8602;-2.0103,-1.8628,-.4471;1.8506,1.5387,-.9196;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39733379</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00199020</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">0.00066856</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">0.00199020</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02003380</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">0.00476744</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="2.562807"
                                 y3="0.000597"
                                 z3="-0.161366"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.340062"
                                 y3="-0.000531"
                                 z3="0.013823"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116311"
                                 y3="-2.154231"
                                 z3="-0.950942"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.117291"
                                 y3="2.154846"
                                 z3="-0.949578"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.035076"
                                 y3="-0.000627"
                                 z3="2.134326"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.453874"
                                 y3="0.000107"
                                 z3="-0.780705"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.286362"
                                 y3="0.001057"
                                 z3="-0.372306"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.033531"
                                 y3="-0.000737"
                                 z3="-0.397316"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.850032"
                                 y3="-1.537268"
                                 z3="-0.921964"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.00899"
                                 y3="1.86528"
                                 z3="-0.440319"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.198633"
                                 y3="0.000008"
                                 z3="1.614268"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.032933"
                                 y3="-0.000979"
                                 z3="1.842448"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.250936"
                                 y3="-2.284973"
                                 z3="-2.683483"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.251962"
                                 y3="2.286517"
                                 z3="-2.682042"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.086679"
                                 y3="-3.806618"
                                 z3="-0.416332"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.085245"
                                 y3="3.806993"
                                 z3="-0.414095"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.144038"
                                 y3="-1.66312"
                                 z3="1.401733"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.14326"
                                 y3="1.662352"
                                 z3="1.40267"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.212665"
                                 y3="-0.001058"
                                 z3="3.871451"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.008198"
                                 y3="-1.865872"
                                 z3="-0.441427"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.849339"
                                 y3="1.538549"
                                 z3="-0.921074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5628,.0006,-.1614;-2.3401,-.0005,.0138;-.1163,-2.1542,-.9509;-.1173,2.1548,-.9496;.0351,-.0006,2.1343;-.4539,.0001,-.7807;4.2864,.0011,-.3723;-4.0335,-.0007,-.3973;1.85,-1.5373,-.922;-2.009,1.8653,-.4403;2.1986,0,1.6143;-2.0329,-.001,1.8424;-.2509,-2.285,-2.6835;-.252,2.2865,-2.682;.0867,-3.8066,-.4163;.0852,3.807,-.4141;.144,-1.6631,1.4017;.1433,1.6624,1.4027;.2127,-.0011,3.8715;-2.0082,-1.8659,-.4414;1.8493,1.5385,-.9211;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39738309</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180687</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">0.00064648</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">0.00180687</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064648</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01711117</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">0.00385829</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="2.563315"
                                 y3="0.000601"
                                 z3="-0.159991"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.339416"
                                 y3="-0.000568"
                                 z3="0.010122"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.115974"
                                 y3="-2.155997"
                                 z3="-0.95066"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.116929"
                                 y3="2.156636"
                                 z3="-0.949207"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.031406"
                                 y3="-0.000611"
                                 z3="2.140985"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.461157"
                                 y3="0.000068"
                                 z3="-0.797816"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.286127"
                                 y3="0.001035"
                                 z3="-0.379177"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.032261"
                                 y3="-0.000735"
                                 z3="-0.404519"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.849974"
                                 y3="-1.535505"
                                 z3="-0.924056"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.007224"
                                 y3="1.866447"
                                 z3="-0.435454"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.199443"
                                 y3="-0.000031"
                                 z3="1.615083"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.032842"
                                 y3="-0.000947"
                                 z3="1.839754"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.252392"
                                 y3="-2.293762"
                                 z3="-2.682283"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.253321"
                                 y3="2.295262"
                                 z3="-2.680771"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.088959"
                                 y3="-3.806291"
                                 z3="-0.410575"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.087432"
                                 y3="3.806717"
                                 z3="-0.408296"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.145757"
                                 y3="-1.658921"
                                 z3="1.402527"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.145051"
                                 y3="1.658157"
                                 z3="1.40335"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.211243"
                                 y3="-0.001001"
                                 z3="3.878412"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.006451"
                                 y3="-1.867104"
                                 z3="-0.436541"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.849308"
                                 y3="1.536841"
                                 z3="-0.923115"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5633,.0006,-.16;-2.3394,-.0006,.0101;-.116,-2.156,-.9507;-.1169,2.1566,-.9492;.0314,-.0006,2.141;-.4612,.0001,-.7978;4.2861,.001,-.3792;-4.0323,-.0007,-.4045;1.85,-1.5355,-.9241;-2.0072,1.8664,-.4355;2.1994,0,1.6151;-2.0328,-.0009,1.8398;-.2524,-2.2938,-2.6823;-.2533,2.2953,-2.6808;.089,-3.8063,-.4106;.0874,3.8067,-.4083;.1458,-1.6589,1.4025;.1451,1.6582,1.4034;.2112,-.001,3.8784;-2.0065,-1.8671,-.4365;1.8493,1.5368,-.9231;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39741971</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00187776</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">0.00064549</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">0.00187776</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064549</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01871305</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">0.00425112</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="2.564551"
                                 y3="0.000605"
                                 z3="-0.158895"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.339425"
                                 y3="-0.000574"
                                 z3="0.006913"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.116557"
                                 y3="-2.157797"
                                 z3="-0.94965"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.117463"
                                 y3="2.158434"
                                 z3="-0.948119"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.028586"
                                 y3="-0.000601"
                                 z3="2.1443"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.469071"
                                 y3="0.000047"
                                 z3="-0.816529"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.286981"
                                 y3="0.001029"
                                 z3="-0.382922"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.031612"
                                 y3="-0.000731"
                                 z3="-0.410075"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.849296"
                                 y3="-1.532358"
                                 z3="-0.926644"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005686"
                                 y3="1.867415"
                                 z3="-0.430875"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.199743"
                                 y3="-0.00004"
                                 z3="1.616773"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.031114"
                                 y3="-0.000946"
                                 z3="1.838083"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.252222"
                                 y3="-2.306327"
                                 z3="-2.680555"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.253087"
                                 y3="2.307744"
                                 z3="-2.67897"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.090165"
                                 y3="-3.805177"
                                 z3="-0.4012"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.088552"
                                 y3="3.805633"
                                 z3="-0.398916"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.147168"
                                 y3="-1.655842"
                                 z3="1.400091"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.146504"
                                 y3="1.655084"
                                 z3="1.400848"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.210985"
                                 y3="-0.00099"
                                 z3="3.881739"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.004912"
                                 y3="-1.868058"
                                 z3="-0.431947"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.848669"
                                 y3="1.533741"
                                 z3="-0.92568"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5646,.0006,-.1589;-2.3394,-.0006,.0069;-.1166,-2.1578,-.9496;-.1175,2.1584,-.9481;.0286,-.0006,2.1443;-.4691,0,-.8165;4.287,.001,-.3829;-4.0316,-.0007,-.4101;1.8493,-1.5324,-.9266;-2.0057,1.8674,-.4309;2.1997,0,1.6168;-2.0311,-.0009,1.8381;-.2522,-2.3063,-2.6806;-.2531,2.3077,-2.679;.0902,-3.8052,-.4012;.0886,3.8056,-.3989;.1472,-1.6558,1.4001;.1465,1.6551,1.4008;.211,-.001,3.8817;-2.0049,-1.8681,-.4319;1.8487,1.5337,-.9257;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39746433</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182388</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">0.00057972</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">0.00182388</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057972</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01764331</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">0.00419684</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="2.565749"
                                 y3="0.000598"
                                 z3="-0.158514"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.3395"
                                 y3="-0.000558"
                                 z3="0.004681"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.117625"
                                 y3="-2.159611"
                                 z3="-0.948078"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118488"
                                 y3="2.160251"
                                 z3="-0.946497"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.02707"
                                 y3="-0.000602"
                                 z3="2.144638"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.477389"
                                 y3="0.000054"
                                 z3="-0.834173"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.288447"
                                 y3="0.001019"
                                 z3="-0.382021"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.03064"
                                 y3="-0.000725"
                                 z3="-0.414875"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.847612"
                                 y3="-1.529335"
                                 z3="-0.928469"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.004877"
                                 y3="1.868863"
                                 z3="-0.427357"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.200547"
                                 y3="-0.000027"
                                 z3="1.617736"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.028507"
                                 y3="-0.000957"
                                 z3="1.837544"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.251688"
                                 y3="-2.319307"
                                 z3="-2.678388"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.252527"
                                 y3="2.320636"
                                 z3="-2.676759"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.09112"
                                 y3="-3.80391"
                                 z3="-0.391065"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.089435"
                                 y3="3.804397"
                                 z3="-0.388781"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148075"
                                 y3="-1.653408"
                                 z3="1.395757"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147416"
                                 y3="1.652648"
                                 z3="1.396465"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.2129"
                                 y3="-0.000998"
                                 z3="3.881864"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.004099"
                                 y3="-1.869477"
                                 z3="-0.428441"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.847018"
                                 y3="1.53074"
                                 z3="-0.927496"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5657,.0006,-.1585;-2.3395,-.0006,.0047;-.1176,-2.1596,-.9481;-.1185,2.1603,-.9465;.0271,-.0006,2.1446;-.4774,.0001,-.8342;4.2884,.001,-.382;-4.0306,-.0007,-.4149;1.8476,-1.5293,-.9285;-2.0049,1.8689,-.4274;2.2005,0,1.6177;-2.0285,-.001,1.8375;-.2517,-2.3193,-2.6784;-.2525,2.3206,-2.6768;.0911,-3.8039,-.3911;.0894,3.8044,-.3888;.1481,-1.6534,1.3958;.1474,1.6526,1.3965;.2129,-.001,3.8819;-2.0041,-1.8695,-.4284;1.847,1.5307,-.9275;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39750090</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220094</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">0.00065022</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">0.00220094</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065022</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00945466</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">0.00260065</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="2.566348"
                                 y3="0.00059"
                                 z3="-0.158591"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.339336"
                                 y3="-0.000538"
                                 z3="0.004077"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.118415"
                                 y3="-2.161234"
                                 z3="-0.945852"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119272"
                                 y3="2.161887"
                                 z3="-0.944283"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.027541"
                                 y3="-0.000613"
                                 z3="2.141954"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.483208"
                                 y3="0.00009"
                                 z3="-0.843627"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.289634"
                                 y3="0.000992"
                                 z3="-0.378345"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.029497"
                                 y3="-0.000723"
                                 z3="-0.417997"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.845778"
                                 y3="-1.528356"
                                 z3="-0.927988"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005386"
                                 y3="1.870517"
                                 z3="-0.426081"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.201744"
                                 y3="-0.000018"
                                 z3="1.617433"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.026451"
                                 y3="-0.000967"
                                 z3="1.83775"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.251395"
                                 y3="-2.325924"
                                 z3="-2.676008"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.252259"
                                 y3="2.32724"
                                 z3="-2.67439"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.091685"
                                 y3="-3.804113"
                                 z3="-0.385263"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.089977"
                                 y3="3.804626"
                                 z3="-0.383008"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148261"
                                 y3="-1.652328"
                                 z3="1.391287"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147576"
                                 y3="1.651558"
                                 z3="1.391977"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.216152"
                                 y3="-0.00101"
                                 z3="3.878942"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.004624"
                                 y3="-1.87115"
                                 z3="-0.427208"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.845196"
                                 y3="1.529764"
                                 z3="-0.92701"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5663,.0006,-.1586;-2.3393,-.0005,.0041;-.1184,-2.1612,-.9459;-.1193,2.1619,-.9443;.0275,-.0006,2.142;-.4832,.0001,-.8436;4.2896,.001,-.3783;-4.0295,-.0007,-.418;1.8458,-1.5284,-.928;-2.0054,1.8705,-.4261;2.2017,0,1.6174;-2.0265,-.001,1.8377;-.2514,-2.3259,-2.676;-.2523,2.3272,-2.6744;.0917,-3.8041,-.3853;.09,3.8046,-.383;.1483,-1.6523,1.3913;.1476,1.6516,1.392;.2162,-.001,3.8789;-2.0046,-1.8712,-.4272;1.8452,1.5298,-.927;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39753165</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276395</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">0.00059139</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">0.00276395</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059139</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559620</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">0.00192997</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="2.565814"
                                 y3="0.000592"
                                 z3="-0.15792"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.337558"
                                 y3="-0.000521"
                                 z3="0.004164"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.118572"
                                 y3="-2.163565"
                                 z3="-0.943222"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119443"
                                 y3="2.164216"
                                 z3="-0.941687"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.028353"
                                 y3="-0.000619"
                                 z3="2.139534"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.48746"
                                 y3="0.00011"
                                 z3="-0.849224"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.289175"
                                 y3="0.000972"
                                 z3="-0.377093"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.026593"
                                 y3="-0.000725"
                                 z3="-0.422655"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.843841"
                                 y3="-1.529197"
                                 z3="-0.925449"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.006145"
                                 y3="1.87253"
                                 z3="-0.425081"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.203243"
                                 y3="-0.000008"
                                 z3="1.617286"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.02558"
                                 y3="-0.000968"
                                 z3="1.83819"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.251984"
                                 y3="-2.327566"
                                 z3="-2.673507"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.252907"
                                 y3="2.328922"
                                 z3="-2.671912"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.092145"
                                 y3="-3.80666"
                                 z3="-0.38381"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.090473"
                                 y3="3.807163"
                                 z3="-0.381573"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.14823"
                                 y3="-1.651442"
                                 z3="1.387775"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147516"
                                 y3="1.65066"
                                 z3="1.388463"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.219647"
                                 y3="-0.001002"
                                 z3="3.876238"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.005401"
                                 y3="-1.873199"
                                 z3="-0.426274"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.843258"
                                 y3="1.530598"
                                 z3="-0.924473"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5658,.0006,-.1579;-2.3376,-.0005,.0042;-.1186,-2.1636,-.9432;-.1194,2.1642,-.9417;.0284,-.0006,2.1395;-.4875,.0001,-.8492;4.2892,.001,-.3771;-4.0266,-.0007,-.4227;1.8438,-1.5292,-.9254;-2.0061,1.8725,-.4251;2.2032,0,1.6173;-2.0256,-.001,1.8382;-.252,-2.3276,-2.6735;-.2529,2.3289,-2.6719;.0921,-3.8067,-.3838;.0905,3.8072,-.3816;.1482,-1.6514,1.3878;.1475,1.6507,1.3885;.2196,-.001,3.8762;-2.0054,-1.8732,-.4263;1.8433,1.5306,-.9245;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39754942</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212316</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">0.00039155</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">0.00212316</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039155</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00500880</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">0.00163599</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="2.564625"
                                 y3="0.000599"
                                 z3="-0.156851"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.335023"
                                 y3="-0.00051"
                                 z3="0.003826"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.118409"
                                 y3="-2.166047"
                                 z3="-0.941215"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119293"
                                 y3="2.166686"
                                 z3="-0.939696"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.02827"
                                 y3="-0.000617"
                                 z3="2.138978"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.489899"
                                 y3="0.000107"
                                 z3="-0.853342"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.287372"
                                 y3="0.000976"
                                 z3="-0.380057"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.023125"
                                 y3="-0.000733"
                                 z3="-0.427664"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.842595"
                                 y3="-1.530025"
                                 z3="-0.923326"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005911"
                                 y3="1.873931"
                                 z3="-0.423194"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.203924"
                                 y3="-0.000003"
                                 z3="1.618494"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.025587"
                                 y3="-0.000971"
                                 z3="1.838438"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.252544"
                                 y3="-2.327999"
                                 z3="-2.671696"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.253514"
                                 y3="2.32937"
                                 z3="-2.67011"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.092138"
                                 y3="-3.809912"
                                 z3="-0.383907"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.090515"
                                 y3="3.810386"
                                 z3="-0.381672"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148342"
                                 y3="-1.65082"
                                 z3="1.385728"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147625"
                                 y3="1.650037"
                                 z3="1.386432"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.221107"
                                 y3="-0.000991"
                                 z3="3.875411"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.005164"
                                 y3="-1.87459"
                                 z3="-0.42444"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.842005"
                                 y3="1.531418"
                                 z3="-0.922367"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5646,.0006,-.1569;-2.335,-.0005,.0038;-.1184,-2.166,-.9412;-.1193,2.1667,-.9397;.0283,-.0006,2.139;-.4899,.0001,-.8533;4.2874,.001,-.3801;-4.0231,-.0007,-.4277;1.8426,-1.53,-.9233;-2.0059,1.8739,-.4232;2.2039,0,1.6185;-2.0256,-.001,1.8384;-.2525,-2.328,-2.6717;-.2535,2.3294,-2.6701;.0921,-3.8099,-.3839;.0905,3.8104,-.3817;.1483,-1.6508,1.3857;.1476,1.65,1.3864;.2211,-.001,3.8754;-2.0052,-1.8746,-.4244;1.842,1.5314,-.9224;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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">-6.39754795</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129023</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">0.00035268</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">0.00129023</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035268</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252087</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">0.00101762</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="2.563217"
                                 y3="0.000603"
                                 z3="-0.156613"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-2.333155"
                                 y3="-0.000505"
                                 z3="0.003562"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.118212"
                                 y3="-2.167534"
                                 z3="-0.940583"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.119106"
                                 y3="2.168158"
                                 z3="-0.939075"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="0.027975"
                                 y3="-0.000612"
                                 z3="2.139097"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.489922"
                                 y3="0.000098"
                                 z3="-0.852711"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.285482"
                                 y3="0.000994"
                                 z3="-0.382501"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.020858"
                                 y3="-0.00073"
                                 z3="-0.430185"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.842387"
                                 y3="-1.53055"
                                 z3="-0.922711"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.005011"
                                 y3="1.874525"
                                 z3="-0.421553"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.203643"
                                 y3="-0.000002"
                                 z3="1.619657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.026101"
                                 y3="-0.000985"
                                 z3="1.838887"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.252915"
                                 y3="-2.32683"
                                 z3="-2.671272"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.253931"
                                 y3="2.32819"
                                 z3="-2.669696"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.092012"
                                 y3="-3.812274"
                                 z3="-0.385753"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.090432"
                                 y3="3.812718"
                                 z3="-0.383504"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.148408"
                                 y3="-1.65117"
                                 z3="1.385567"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.147699"
                                 y3="1.650403"
                                 z3="1.386313"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.22047"
                                 y3="-0.000999"
                                 z3="3.875431"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.004248"
                                 y3="-1.875141"
                                 z3="-0.422804"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.841783"
                                 y3="1.531933"
                                 z3="-0.921785"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">735.6904000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5632,.0006,-.1566;-2.3332,-.0005,.0036;-.1182,-2.1675,-.9406;-.1191,2.1682,-.9391;.028,-.0006,2.1391;-.4899,.0001,-.8527;4.2855,.001,-.3825;-4.0209,-.0007,-.4302;1.8424,-1.5306,-.9227;-2.005,1.8745,-.4216;2.2036,0,1.6197;-2.0261,-.001,1.8389;-.2529,-2.3268,-2.6713;-.2539,2.3282,-2.6697;.092,-3.8123,-.3858;.0904,3.8127,-.3835;.1484,-1.6512,1.3856;.1477,1.6504,1.3863;.2205,-.001,3.8754;-2.0042,-1.8751,-.4228;1.8418,1.5319,-.9218;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.39754261</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075156</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">0.00021851</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">0.00075156</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021851</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224855</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">0.00065599</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="21">97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">11201.7773 12224.4890 14115.1303</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">45.706</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.912</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">86.452</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">168.070</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">44.963</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">46.740</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">79.120</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">85.081</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.355293</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="57">-77.655 -55.030 45.806 65.419 73.817 101.083 101.873 110.483 121.799 136.573 144.365 148.532 150.485 157.573 159.830 166.232 170.000 179.131 182.720 184.911 192.318 197.890 200.338 213.400 244.203 249.708 266.183 300.977 304.501 321.048 350.310 351.124 354.502 357.429 379.500 382.286 403.671 434.679 470.173 499.100 553.242 583.903 636.101 642.152 701.365 719.793 743.495 762.135 778.097 804.560 844.074 854.221 858.261 864.510 875.430 879.849 887.192</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="21">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.035 0.018 0.088 0.043 0.050 0.034 0.035 0.021 0.018 -0.042 -0.052 -0.267 -0.028 -0.072 0.126 -0.070 0.092 -0.221 -0.056 0.072 -0.002 0.051 0.038 0.051 0.027 -0.004 0.073 0.026 0.068 0.066 0.116 -0.013 0.113 -0.002 -0.061 0.052 0.046 0.123 0.011 -0.308 0.509 -0.232 -0.030 -0.017 -0.084 0.294 -0.248 0.148 0.055 0.030 -0.108 0.033 -0.152 0.127 0.046 -0.162 0.131 0.050 0.053 0.031 -0.117 -0.111 -0.151 -0.078 -0.009 0.081 0.075 -0.045 0.041 -0.042 0.006 -0.278 0.014 0.018 0.007 0.019 0.071 0.148 -0.074 -0.088 -0.287 -0.109 -0.063 -0.040 0.073 -0.010 0.106 -0.119 0.058 -0.049 0.053 -0.038 0.043 0.109 0.007 0.119 0.021 0.045 0.053 0.099 -0.621 -0.269 0.019 -0.035 0.003 -0.013 0.186 0.234 -0.053 0.046 -0.055 -0.019 0.152 0.116 0.036 -0.028 -0.083 0.068 0.160 0.158 0.001 -0.034 -0.101 -0.014 0.014 0.061 0.205 0.003 0.053 -0.204 -0.025 0.044 0.022 0.186 -0.096 -0.037 -0.176 -0.011 0.023 0.021 -0.028 -0.017 -0.021 0.146 0.239 0.050 0.073 -0.301 0.029 0.333 0.079 0.008 0.124 -0.082 -0.059 -0.012 0.072 0.088 0.029 -0.014 -0.046 -0.008 0.262 0.047 -0.105 -0.069 -0.214 -0.003 -0.353 0.196 0.040 0.208 -0.193 -0.080 0.037 0.018 0.012 -0.031 0.029 -0.017 0.011 0.040 -0.026 -0.125 0.115 -0.226 0.039 -0.146 -0.042 0.182 0.030 0.032 -0.082 0.005 -0.028 -0.008 0.011 0.024 0.052 -0.016 0.009 -0.223 -0.022 0.010 -0.232 -0.006 -0.248 0.184 -0.056 -0.231 -0.050 -0.030 -0.194 -0.130 0.200 -0.071 0.011 -0.014 0.096 0.296 -0.079 0.006 -0.030 0.040 0.066 -0.275 -0.074 0.053 0.031 0.006 0.014 0.104 0.033 0.069 -0.231 0.014 0.053 0.174 0.080 -0.073 0.243 -0.137 -0.101 0.344 -0.015 -0.053 0.019 -0.031 0.257 0.018 0.023 0.081 0.037 0.024 0.151 -0.053 0.028 -0.105 -0.127 -0.044 0.073 -0.083 0.037 -0.041 0.280 -0.044 -0.057 -0.143 0.030 -0.235 0.004 -0.058 -0.109 -0.128 -0.024 0.107 -0.136 0.129 0.186 -0.127 0.031 -0.206 0.238 -0.092 0.246 0.208 -0.012 -0.193 0.086 0.001 0.049 0.243 0.153 -0.061 -0.072 -0.058 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0.004 0.001 -0.014 0.029 -0.060 0.037 0.004 0.006 0.008 0.041 -0.482 -0.259 0.027 0.214 -0.142 0.012 -0.010 0.025 0.118 -0.097 -0.044 -0.138 0.181 -0.083 0.037 0.010 -0.101 -0.005 0.001 -0.030 0.005 0.017 0.000 0.006 -0.004 -0.006 -0.004 0.002 -0.076 -0.011 0.000 0.013 0.035 0.001 0.005 0.007 -0.001 0.010 -0.144 -0.172 -0.073 0.008 0.011 -0.004 -0.240 0.005 0.741 0.111 -0.001 0.208 0.007 0.002 -0.010 0.004 -0.003 0.029 0.012 -0.064 0.011 0.002 0.016 -0.004 0.006 0.288 0.173 -0.004 -0.300 0.174 0.024 -0.001 0.082 0.019 -0.028 -0.013 -0.070 0.092 -0.041 -0.015 0.003 0.003 0.159 -0.000 0.049 0.003 -0.028 0.018 0.003 0.025 0.014 -0.004 -0.001 0.006 0.085 -0.004 -0.058 0.098 -0.000 -0.013 -0.885 -0.000 -0.238 -0.040 -0.049 -0.026 -0.013 0.041 -0.014 -0.010 0.000 0.032 -0.008 -0.000 0.023 -0.002 0.002 -0.024 -0.002 -0.002 -0.008 -0.026 0.212 -0.074 -0.034 -0.190 -0.065 -0.000 0.007 0.003 -0.000 -0.004 0.001 -0.010 0.000 -0.064 -0.015 -0.034 -0.013 -0.024 0.026 -0.015 -0.001 -0.005 -0.002 0.014 0.000 0.003 -0.018 0.103 -0.095 0.011 0.070 0.075 -0.001 0.032 0.001 -0.001 0.139 0.002 -0.018 0.000 0.002 -0.069 -0.001 -0.018 0.036 0.034 0.026 0.021 -0.007 -0.017 0.007 0.000 -0.017 0.002 0.001 0.007 0.030 -0.001 0.305 -0.018 0.002 -0.260 0.072 -0.657 0.239 -0.077 -0.469 -0.172 0.006 -0.114 -0.046 -0.007 -0.097 0.042 -0.000 -0.005 -0.005 -0.017 -0.034 0.014 0.009 -0.021 0.001 -0.018 0.002 0.004 -0.061 0.001 -0.010 0.015 -0.081 0.059 0.021 0.110 0.090 0.006 0.006 0.003 0.020 0.018 -0.021 0.127 -0.001 -0.017 0.280 0.000 0.078 -0.031 -0.034 -0.024 0.026 -0.012 -0.016 -0.004 -0.000 0.014 0.002 0.000 -0.012 -0.018 0.002 -0.179 -0.018 -0.001 -0.295 -0.052 0.467 -0.168 -0.104 -0.644 -0.232 -0.002 0.037 0.011 -0.006 -0.077 0.028 -0.003 -0.001 -0.041 0.024 0.014 -0.011 -0.012 0.003 -0.012 -0.182 0.001 0.021 -0.009 -0.000 -0.005 0.003 0.010 -0.026 0.003 -0.007 -0.029 0.006 -0.000 -0.000 -0.035 0.001 0.015 0.945 0.000 -0.119 0.067 -0.000 0.018 0.018 -0.019 -0.011 0.009 0.005 -0.000 0.021 0.000 0.032 0.003 -0.000 0.004 0.015 0.005 0.133 0.010 -0.006 0.155 0.008 -0.053 0.022 0.008 0.041 0.018 0.001 -0.017 -0.007 0.001 0.018 -0.008 0.002 0.000 -0.004 0.007 -0.003 0.001 0.023 0.013 -0.008 0.037 0.003 -0.000 -0.020 -0.004 0.003 -0.004 -0.036 -0.067 -0.004 0.066 -0.103 -0.003 -0.004 -0.009 0.028 0.023 -0.008 -0.147 -0.000 0.017 0.060 -0.001 0.016 -0.052 -0.051 -0.021 0.059 0.045 -0.020 -0.008 0.001 0.011 -0.008 0.001 -0.010 0.047 0.022 0.467 0.039 -0.034 0.733 -0.017 0.160 -0.048 -0.055 -0.329 -0.104 0.002 -0.045 -0.032 0.003 0.067 -0.048 0.015 0.001 0.121 0.027 -0.016 -0.003 -0.031 0.008 0.004 0.010 0.015 0.003 -0.001 0.012 0.001 -0.005 -0.057 -0.102 0.005 -0.040 0.063 -0.001 0.023 -0.013 0.000 -0.094 -0.001 -0.014 0.000 0.001 0.008 -0.001 0.002 -0.086 -0.096 -0.040 -0.053 -0.040 0.020 -0.007 -0.004 0.020 -0.008 -0.006 -0.016 0.075 0.037 0.724 -0.024 0.025 -0.450 -0.033 0.329 -0.107 0.040 0.242 0.080 0.003 -0.085 -0.056 -0.001 -0.045 0.035 0.012 -0.007 0.091 0.037 0.006 -0.003 -0.001 0.016 -0.009 0.014 0.002 -0.013 -0.015 0.001 -0.012 -0.001 -0.006 -0.025 -0.000 -0.000 -0.015 0.019 0.001 0.161 0.009 -0.008 0.015 -0.026 -0.000 0.004 0.046 0.000 0.013 -0.026 -0.027 -0.009 0.000 0.001 0.005 -0.045 0.000 0.089 0.042 -0.001 0.059 0.013 0.006 0.130 0.003 -0.002 0.058 -0.001 0.014 -0.001 0.005 0.026 0.013 -0.004 0.060 -0.002 -0.005 -0.067 0.003 -0.113 0.001 -0.953 0.012 -0.003 -0.002 -0.014 0.012 -0.005</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="57"
                            units="nonsi:cm-1">-77.655108 -55.029863 45.806376 65.418863 73.817039 101.083480 101.872658 110.482749 121.799224 136.573302 144.364960 148.532471 150.485313 157.572954 159.829972 166.232349 170.000278 179.130515 182.719990 184.911077 192.317997 197.889789 200.338099 213.399596 244.202551 249.707684 266.183383 300.976967 304.500637 321.048074 350.309604 351.124415 354.502325 357.429001 379.500346 382.285653 403.671012 434.679171 470.172688 499.099841 553.242248 583.902884 636.100803 642.151999 701.365293 719.793162 743.495156 762.135415 778.096515 804.560150 844.074136 854.220884 858.261171 864.510118 875.430419 879.849362 887.192055</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="57"
                            units="nonsi2:1e-40.esu2.cm2">104.423451 78.163430 133.277888 1782.193094 606.066157 385.618509 225.304100 309.214981 252.132416 661.148521 120.353637 296.779221 17.353023 541.675101 143.849723 456.685618 801.726283 216.838809 478.374113 70.275474 484.249898 352.416954 303.705878 47.615283 2397.658571 511.411796 2278.200099 488.667827 385.050944 3.450862 330.981914 203.217147 234.952973 597.114774 190.315994 58.690485 1444.283311 1055.153532 269.962244 1632.823527 4979.661852 544.294650 746.513075 5013.063974 6905.166568 3499.621414 216.674575 7077.791282 7832.881951 6342.539566 1713.958265 1822.691833 1465.577119 1275.806751 1319.697290 235.860453 249.779029</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="57"
                            units="nonsi2:km.mole-1">-2.032573 -1.078152 1.530249 29.223741 11.213849 9.770485 5.753138 8.563140 7.697528 22.633041 4.355110 11.049254 0.654557 21.394327 5.762956 19.028780 34.162829 9.736092 21.909467 3.257203 23.343584 17.480677 15.250877 2.546936 146.762671 32.009635 152.002551 36.865920 29.388977 0.277700 29.062594 17.885433 20.877481 53.496538 18.103625 5.623850 146.136273 114.964183 31.815481 204.270076 690.547028 79.662284 119.025889 806.898960 1213.937983 631.403307 40.379800 1352.097359 1527.682563 1279.086082 362.625972 390.266706 315.287107 276.460473 289.583644 52.016547 55.545859</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="2"
                               units="nonsi:cm-1">-77.655 -55.030</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="2"
                               units="nonsi:cm-1">96.970 103.918</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="2"
                               units="nonsi:hartree">0.036 0.001</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="2"
                               units="nonsi:hartree">0.032 -0.035</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="2"
                               units="nonsi:hartree">0.014 0.017</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="2"
                               units="nonsi2:km.mol-1">2.436 1.466</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="2"
                               units="nonsi:hartree">0.01857823 0.02242882</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="2"
                               units="nonsi:hartree">52.207833 54.881636</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">11201.7773 12224.4890 14115.1303</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">45.706</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.912</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">93.346</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">174.964</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">46.171</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">47.948</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">83.017</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">88.979</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="2.563217"
                        y3="0.000603"
                        z3="-0.156613"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-2.333155"
                        y3="-0.000505"
                        z3="0.003562"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.118212"
                        y3="-2.167534"
                        z3="-0.940583"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.119106"
                        y3="2.168158"
                        z3="-0.939075"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="0.027975"
                        y3="-0.000612"
                        z3="2.139097"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.489922"
                        y3="0.000098"
                        z3="-0.852711"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.285482"
                        y3="0.000994"
                        z3="-0.382501"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.020858"
                        y3="-0.00073"
                        z3="-0.430185"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.842387"
                        y3="-1.53055"
                        z3="-0.922711"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.005011"
                        y3="1.874525"
                        z3="-0.421553"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.203643"
                        y3="-0.000002"
                        z3="1.619657"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.026101"
                        y3="-0.000985"
                        z3="1.838887"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.252915"
                        y3="-2.32683"
                        z3="-2.671272"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.253931"
                        y3="2.32819"
                        z3="-2.669696"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.092012"
                        y3="-3.812274"
                        z3="-0.385753"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.090432"
                        y3="3.812718"
                        z3="-0.383504"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.148408"
                        y3="-1.65117"
                        z3="1.385567"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.147699"
                        y3="1.650403"
                        z3="1.386313"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.22047"
                        y3="-0.000999"
                        z3="3.875431"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.004248"
                        y3="-1.875141"
                        z3="-0.422804"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.841783"
                        y3="1.531933"
                        z3="-0.921785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
               </bondArray>
               <formula concise="Mo5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">735.6904000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.16O/rMo5O16/c6-1-15-2(7,8,9)18-5(14)19-3(10,11,16-1)21(5)4(12,13,17-1)20-5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21/rA:21nMoMoMoMoMoO3O1O1OOOOO1O1O1O1O1O1O1OO/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s5;s5;s5;s2s3;s1s4;/rC:2.5632,.0006,-.1566;-2.3332,-.0005,.0036;-.1182,-2.1675,-.9406;-.1191,2.1682,-.9391;.028,-.0006,2.1391;-.4899,.0001,-.8527;4.2855,.001,-.3825;-4.0209,-.0007,-.4302;1.8424,-1.5306,-.9227;-2.005,1.8745,-.4216;2.2036,0,1.6197;-2.0261,-.001,1.8389;-.2529,-2.3268,-2.6713;-.2539,2.3282,-2.6697;.092,-3.8123,-.3858;.0904,3.8127,-.3835;.1484,-1.6512,1.3856;.1477,1.6504,1.3863;.2205,-.001,3.8754;-2.0042,-1.8751,-.4228;1.8418,1.5319,-.9218;/R:/0/N:1,5,3,4,2,7,17,18,19,13,15,14,16,8,11,9,21,12,20,10,6/E:(3,4)(7,8,9)(10,11,12,13)(16,17)(19,20)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,21.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-7.449 -7.347 -7.263 -7.188 -7.145 -7.066 -7.032 -6.877 -6.874 -6.649 -3.967 -3.910 -3.907 -3.614 -3.522 -3.459 -3.373 -3.275 -3.006 -2.971</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000017459</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00016120293907</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006344148081</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">2.4089 2.3049 2.1738 2.1738 2.1522 -1.0807 -0.7168 -0.7000 -0.9528 -0.9113 -0.8608 -0.9108 -0.6988 -0.6988 -0.6980 -0.6980 -0.8464 -0.8465 -0.7300 -0.9113 -0.9528</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="21">0.0489 0.1648 0.1887 0.1887 0.1621 1.9276 1.9931 1.9875 1.9584 1.9552 1.9682 1.9633 1.9829 1.9829 1.9819 1.9819 1.9657 1.9657 1.9865 1.9552 1.9584</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="21">-0.1568 -0.2110 -0.1205 -0.1205 -0.1256 5.1305 4.7004 4.6901 4.9756 4.9345 4.8701 4.9249 4.6937 4.6937 4.6942 4.6942 4.8595 4.8596 4.7217 4.9345 4.9756</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="21">3.6991 3.7413 3.7580 3.7580 3.8113 0.0226 0.0232 0.0223 0.0188 0.0216 0.0225 0.0226 0.0223 0.0222 0.0219 0.0219 0.0212 0.0212 0.0217 0.0216 0.0188</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="21">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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="21">Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="21">2.555536 2.575015 2.611370 2.611386 2.543186 -1.194949 -0.819604 -0.814370 -1.010847 -0.992893 -0.963680 -0.989447 -0.816209 -0.816204 -0.813184 -0.813171 -1.000813 -1.000904 -0.846482 -0.992901 -1.010834</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="21">2.004754 2.000754 2.019090 2.019097 1.990234 -0.827933 -0.650172 -0.656037 -0.813487 -0.815187 -0.792315 -0.809694 -0.681432 -0.681441 -0.675518 -0.675489 -0.824480 -0.824546 -0.677519 -0.815195 -0.813485</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="21">2.028526 2.029038 2.127901 2.127914 1.998891 -0.938645 -0.610519 -0.618992 -0.859765 -0.858728 -0.811166 -0.804989 -0.694602 -0.694608 -0.640713 -0.640678 -0.893968 -0.894084 -0.632306 -0.858743 -0.859763</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.43369730 0.00126731 0.27210724</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.45929158</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.75927528 0.00521303 -5.04699734 -13.29098274 -0.00674028 5.53170745</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-123.8165</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-75.9304</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">151.9871</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-120.0740</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-6.2522</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-174.0860</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
