<?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">Nov14-2019 09:43:22</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="0.2904"
                        y3="5.4499"
                        z3="3.0683"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-0.5211"
                        y3="2.3432"
                        z3="6.8809"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-1.6488"
                        y3="2.6899"
                        z3="3.7287"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.2157"
                        y3="5.0201"
                        z3="6.3915"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="1.8969"
                        y3="2.1026"
                        z3="2.8639"/>
                  <atom elementType="O" id="a6" x3="3.2160" y3="1.3076" z3="3.7489"/>
                  <atom elementType="O" id="a7" x3="2.0248" y3="1.6520" z3="1.1481"/>
                  <atom elementType="O" id="a8" x3="2.0264" y3="3.9118" z3="3.0350"/>
                  <atom elementType="O" id="a9" x3="0.2803" y3="1.5504" z3="3.5250"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.4412"
                        y3="1.5878"
                        z3="2.6270"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.6038"
                        y3="6.3353"
                        z3="7.3753"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.6449"
                        y3="3.8788"
                        z3="2.5063"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8475"
                        y3="3.5216"
                        z3="7.6157"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.2048"
                        y3="3.8435"
                        z3="5.4296"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.0194"
                        y3="6.2156"
                        z3="1.6756"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.7599"
                        y3="2.5282"
                        z3="8.1111"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.1203"
                        y3="6.4604"
                        z3="3.3511"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.3006"
                        y3="0.8164"
                        z3="7.1663"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.6800"
                        y3="1.7514"
                        z3="5.4058"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.2389"
                        y3="5.9419"
                        z3="4.6484"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-2.9183"
                        y3="3.8529"
                        z3="4.0745"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.9621"
                        y3="4.9652"
                        z3="6.5892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="Mo5O17"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">751.6898000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                  <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.2904,5.4499,3.0683;-.5211,2.3432,6.8809;-1.6488,2.6899,3.7287;1.2157,5.0201,6.3915;1.8969,2.1026,2.8639;3.216,1.3076,3.7489;2.0248,1.652,1.1481;2.0264,3.9118,3.035;.2803,1.5504,3.525;-2.4412,1.5878,2.627;.6038,6.3353,7.3753;-.6449,3.8788,2.5063;.8475,3.5216,7.6157;-.2048,3.8435,5.4296;1.0194,6.2156,1.6756;-1.7599,2.5282,8.1111;-1.1203,6.4604,3.3511;.3006,.8164,7.1663;-1.68,1.7514,5.4058;1.2389,5.9419,4.6484;-2.9183,3.8529,4.0745;2.9621,4.9652,6.5892;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="171" startLine="169">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="175" startLine="173">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="184" startLine="177">
                     <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">Nov14-2019 09:43:20</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">Nov14-2019 09:43:21</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">-6.96677689</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02058727</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">0.00738698</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">0.02058727</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00738698</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02711058</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">0.00789232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.29065"
                                 y3="5.450832"
                                 z3="3.070349"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.52591"
                                 y3="2.348919"
                                 z3="6.885823"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.644703"
                                 y3="2.685708"
                                 z3="3.72818"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.212092"
                                 y3="5.02611"
                                 z3="6.398116"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.892168"
                                 y3="2.10083"
                                 z3="2.852498"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.229068"
                                 y3="1.297167"
                                 z3="3.72761"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.014458"
                                 y3="1.656162"
                                 z3="1.121028"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.033572"
                                 y3="3.913789"
                                 z3="3.042776"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.28253"
                                 y3="1.533823"
                                 z3="3.530822"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.437311"
                                 y3="1.575796"
                                 z3="2.623561"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.595168"
                                 y3="6.346442"
                                 z3="7.387781"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.637883"
                                 y3="3.872722"
                                 z3="2.500789"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.849377"
                                 y3="3.52353"
                                 z3="7.622588"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.202883"
                                 y3="3.844087"
                                 z3="5.431275"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.026379"
                                 y3="6.219746"
                                 z3="1.673002"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.772976"
                                 y3="2.543747"
                                 z3="8.118681"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.131515"
                                 y3="6.456677"
                                 z3="3.353114"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.300747"
                                 y3="0.815738"
                                 z3="7.171314"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.684295"
                                 y3="1.746353"
                                 z3="5.410332"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.243602"
                                 y3="5.949995"
                                 z3="4.652509"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.914866"
                                 y3="3.858904"
                                 z3="4.070319"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.966099"
                                 y3="4.959403"
                                 z3="6.593652"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.2907,5.4508,3.0703;-.5259,2.3489,6.8858;-1.6447,2.6857,3.7282;1.2121,5.0261,6.3981;1.8922,2.1008,2.8525;3.2291,1.2972,3.7276;2.0145,1.6562,1.121;2.0336,3.9138,3.0428;.2825,1.5338,3.5308;-2.4373,1.5758,2.6236;.5952,6.3464,7.3878;-.6379,3.8727,2.5008;.8494,3.5235,7.6226;-.2029,3.8441,5.4313;1.0264,6.2197,1.673;-1.773,2.5437,8.1187;-1.1315,6.4567,3.3531;.3007,.8157,7.1713;-1.6843,1.7464,5.4103;1.2436,5.95,4.6525;-2.9149,3.8589,4.0703;2.9661,4.9594,6.5937;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96767973</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00653100</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">0.00261945</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">0.00653100</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261945</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04092711</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">0.01006277</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.293685"
                                 y3="5.448739"
                                 z3="3.072574"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.531478"
                                 y3="2.356205"
                                 z3="6.891189"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.637657"
                                 y3="2.679443"
                                 z3="3.727126"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.207785"
                                 y3="5.032812"
                                 z3="6.405454"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.885965"
                                 y3="2.101732"
                                 z3="2.843188"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.236974"
                                 y3="1.283967"
                                 z3="3.686683"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.984079"
                                 y3="1.678631"
                                 z3="1.10155"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.043074"
                                 y3="3.911899"
                                 z3="3.05738"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.289646"
                                 y3="1.517756"
                                 z3="3.540435"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.427632"
                                 y3="1.565706"
                                 z3="2.623735"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.587839"
                                 y3="6.353574"
                                 z3="7.395596"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.625317"
                                 y3="3.863018"
                                 z3="2.496097"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.848823"
                                 y3="3.527368"
                                 z3="7.629617"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.199108"
                                 y3="3.843908"
                                 z3="5.43321"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.032569"
                                 y3="6.218803"
                                 z3="1.676888"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.783043"
                                 y3="2.560762"
                                 z3="8.120114"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.135676"
                                 y3="6.445815"
                                 z3="3.351392"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.295314"
                                 y3="0.822474"
                                 z3="7.180168"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.686483"
                                 y3="1.742267"
                                 z3="5.414268"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.24766"
                                 y3="5.956207"
                                 z3="4.656521"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.905685"
                                 y3="3.857803"
                                 z3="4.061982"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.962235"
                                 y3="4.957592"
                                 z3="6.600954"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.2937,5.4487,3.0726;-.5315,2.3562,6.8912;-1.6377,2.6794,3.7271;1.2078,5.0328,6.4055;1.886,2.1017,2.8432;3.237,1.284,3.6867;1.9841,1.6786,1.1016;2.0431,3.9119,3.0574;.2896,1.5178,3.5404;-2.4276,1.5657,2.6237;.5878,6.3536,7.3956;-.6253,3.863,2.4961;.8488,3.5274,7.6296;-.1991,3.8439,5.4332;1.0326,6.2188,1.6769;-1.783,2.5608,8.1201;-1.1357,6.4458,3.3514;.2953,.8225,7.1802;-1.6865,1.7423,5.4143;1.2477,5.9562,4.6565;-2.9057,3.8578,4.062;2.9622,4.9576,6.601;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96790692</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00692867</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">0.00216098</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">0.00692867</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216098</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08095233</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">0.01925825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.300533"
                                 y3="5.443138"
                                 z3="3.076588"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.541278"
                                 y3="2.369169"
                                 z3="6.900228"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.624252"
                                 y3="2.667785"
                                 z3="3.725097"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.200328"
                                 y3="5.04427"
                                 z3="6.418054"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.874438"
                                 y3="2.104664"
                                 z3="2.828265"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.249709"
                                 y3="1.259306"
                                 z3="3.605731"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.921596"
                                 y3="1.726213"
                                 z3="1.070963"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.061192"
                                 y3="3.907406"
                                 z3="3.087233"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.303892"
                                 y3="1.490881"
                                 z3="3.560543"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.409241"
                                 y3="1.548182"
                                 z3="2.624208"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.575373"
                                 y3="6.365316"
                                 z3="7.407431"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.599918"
                                 y3="3.843769"
                                 z3="2.489205"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.846543"
                                 y3="3.534728"
                                 z3="7.641629"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.19175"
                                 y3="3.84316"
                                 z3="5.436558"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.044053"
                                 y3="6.214888"
                                 z3="1.684516"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.800266"
                                 y3="2.590165"
                                 z3="8.12069"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.140942"
                                 y3="6.424103"
                                 z3="3.346617"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.283663"
                                 y3="0.835119"
                                 z3="7.197944"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.689487"
                                 y3="1.736338"
                                 z3="5.420448"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.253613"
                                 y3="5.965947"
                                 z3="4.663345"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.888563"
                                 y3="3.854064"
                                 z3="4.045622"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.954335"
                                 y3="4.957871"
                                 z3="6.615205"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3005,5.4431,3.0766;-.5413,2.3692,6.9002;-1.6243,2.6678,3.7251;1.2003,5.0443,6.4181;1.8744,2.1047,2.8283;3.2497,1.2593,3.6057;1.9216,1.7262,1.071;2.0612,3.9074,3.0872;.3039,1.4909,3.5605;-2.4092,1.5482,2.6242;.5754,6.3653,7.4074;-.5999,3.8438,2.4892;.8465,3.5347,7.6416;-.1918,3.8432,5.4366;1.0441,6.2149,1.6845;-1.8003,2.5902,8.1207;-1.1409,6.4241,3.3466;.2837,.8351,7.1979;-1.6895,1.7363,5.4204;1.2536,5.9659,4.6633;-2.8886,3.8541,4.0456;2.9543,4.9579,6.6152;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96804691</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00692447</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">0.00235239</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">0.00692447</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235239</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05190712</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">0.01205992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.305527"
                                 y3="5.438456"
                                 z3="3.078814"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.546614"
                                 y3="2.376439"
                                 z3="6.904801"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.616078"
                                 y3="2.660796"
                                 z3="3.723728"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.196383"
                                 y3="5.050302"
                                 z3="6.424671"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.867325"
                                 y3="2.107574"
                                 z3="2.821601"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.255318"
                                 y3="1.244713"
                                 z3="3.553823"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.879679"
                                 y3="1.759553"
                                 z3="1.057812"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.072352"
                                 y3="3.90405"
                                 z3="3.107456"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.312972"
                                 y3="1.476933"
                                 z3="3.574372"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.397953"
                                 y3="1.538744"
                                 z3="2.624586"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.569118"
                                 y3="6.370981"
                                 z3="7.412298"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.583187"
                                 y3="3.831294"
                                 z3="2.486396"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.844362"
                                 y3="3.53919"
                                 z3="7.64783"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.187023"
                                 y3="3.842332"
                                 z3="5.438239"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.050841"
                                 y3="6.210804"
                                 z3="1.689489"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.809095"
                                 y3="2.605842"
                                 z3="8.119357"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.142073"
                                 y3="6.409931"
                                 z3="3.342379"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.275478"
                                 y3="0.842879"
                                 z3="7.209444"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.690411"
                                 y3="1.734082"
                                 z3="5.423139"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.255922"
                                 y3="5.970295"
                                 z3="4.666788"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.878298"
                                 y3="3.850377"
                                 z3="4.034977"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.949026"
                                 y3="4.960913"
                                 z3="6.62412"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3055,5.4385,3.0788;-.5466,2.3764,6.9048;-1.6161,2.6608,3.7237;1.1964,5.0503,6.4247;1.8673,2.1076,2.8216;3.2553,1.2447,3.5538;1.8797,1.7596,1.0578;2.0724,3.904,3.1075;.313,1.4769,3.5744;-2.398,1.5387,2.6246;.5691,6.371,7.4123;-.5832,3.8313,2.4864;.8444,3.5392,7.6478;-.187,3.8423,5.4382;1.0508,6.2108,1.6895;-1.8091,2.6058,8.1194;-1.1421,6.4099,3.3424;.2755,.8429,7.2094;-1.6904,1.7341,5.4231;1.2559,5.9703,4.6668;-2.8783,3.8504,4.035;2.949,4.9609,6.6241;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96815634</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00656696</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">0.00225026</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">0.00656696</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225026</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12441894</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">0.02755588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.319728"
                                 y3="5.424606"
                                 z3="3.084587"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.558466"
                                 y3="2.391367"
                                 z3="6.915591"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.597916"
                                 y3="2.645807"
                                 z3="3.722397"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.18784"
                                 y3="5.061733"
                                 z3="6.438787"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.856807"
                                 y3="2.112654"
                                 z3="2.800969"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.26737"
                                 y3="1.211445"
                                 z3="3.429404"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.783803"
                                 y3="1.834306"
                                 z3="1.029267"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.097944"
                                 y3="3.894039"
                                 z3="3.148771"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.336298"
                                 y3="1.455668"
                                 z3="3.603643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.373939"
                                 y3="1.519793"
                                 z3="2.62612"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.553698"
                                 y3="6.382897"
                                 z3="7.418367"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.544668"
                                 y3="3.802768"
                                 z3="2.485881"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.834145"
                                 y3="3.551415"
                                 z3="7.66278"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.177602"
                                 y3="3.840128"
                                 z3="5.443421"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.066766"
                                 y3="6.198433"
                                 z3="1.699951"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.829587"
                                 y3="2.636694"
                                 z3="8.115482"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.139537"
                                 y3="6.378237"
                                 z3="3.334042"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.254118"
                                 y3="0.858934"
                                 z3="7.241296"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.690443"
                                 y3="1.732844"
                                 z3="5.428637"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.25741"
                                 y3="5.975683"
                                 z3="4.674879"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.857531"
                                 y3="3.840661"
                                 z3="4.013441"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.937332"
                                 y3="4.976368"
                                 z3="6.648405"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3197,5.4246,3.0846;-.5585,2.3914,6.9156;-1.5979,2.6458,3.7224;1.1878,5.0617,6.4388;1.8568,2.1127,2.801;3.2674,1.2114,3.4294;1.7838,1.8343,1.0293;2.0979,3.894,3.1488;.3363,1.4557,3.6036;-2.3739,1.5198,2.6261;.5537,6.3829,7.4184;-.5447,3.8028,2.4859;.8341,3.5514,7.6628;-.1776,3.8401,5.4434;1.0668,6.1984,1.7;-1.8296,2.6367,8.1155;-1.1395,6.3782,3.334;.2541,.8589,7.2413;-1.6904,1.7328,5.4286;1.2574,5.9757,4.6749;-2.8575,3.8407,4.0134;2.9373,4.9764,6.6484;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96845486</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00948381</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">0.00235515</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">0.00948381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235515</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29983507</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">0.06384572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.357328"
                                 y3="5.388968"
                                 z3="3.098575"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.586169"
                                 y3="2.424326"
                                 z3="6.941967"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.552949"
                                 y3="2.610732"
                                 z3="3.721912"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.167539"
                                 y3="5.086748"
                                 z3="6.471595"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.832317"
                                 y3="2.124138"
                                 z3="2.741556"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.275347"
                                 y3="1.152751"
                                 z3="3.129569"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.565255"
                                 y3="2.002844"
                                 z3="0.977362"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.152902"
                                 y3="3.862213"
                                 z3="3.232727"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.395996"
                                 y3="1.41681"
                                 z3="3.663701"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.314665"
                                 y3="1.475735"
                                 z3="2.630368"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.514422"
                                 y3="6.412198"
                                 z3="7.426756"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.455788"
                                 y3="3.738229"
                                 z3="2.492561"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.803642"
                                 y3="3.583279"
                                 z3="7.700722"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.157306"
                                 y3="3.834767"
                                 z3="5.458349"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.107845"
                                 y3="6.163939"
                                 z3="1.721956"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.880268"
                                 y3="2.703308"
                                 z3="8.104564"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.124343"
                                 y3="6.307615"
                                 z3="3.317088"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.204663"
                                 y3="0.89611"
                                 z3="7.320145"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.68589"
                                 y3="1.729488"
                                 z3="5.441256"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.262771"
                                 y3="5.982319"
                                 z3="4.693418"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.808795"
                                 y3="3.81462"
                                 z3="3.969141"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.909718"
                                 y3="5.015343"
                                 z3="6.710829"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3573,5.389,3.0986;-.5862,2.4243,6.942;-1.5529,2.6107,3.7219;1.1675,5.0867,6.4716;1.8323,2.1241,2.7416;3.2753,1.1528,3.1296;1.5653,2.0028,.9774;2.1529,3.8622,3.2327;.396,1.4168,3.6637;-2.3147,1.4757,2.6304;.5144,6.4122,7.4268;-.4558,3.7382,2.4926;.8036,3.5833,7.7007;-.1573,3.8348,5.4583;1.1078,6.1639,1.722;-1.8803,2.7033,8.1046;-1.1243,6.3076,3.3171;.2047,.8961,7.3201;-1.6859,1.7295,5.4413;1.2628,5.9823,4.6934;-2.8088,3.8146,3.9691;2.9097,5.0153,6.7108;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96796689</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01190470</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">0.00431586</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">0.01190470</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00431586</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04786569</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">0.01038083</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.353175"
                                 y3="5.391928"
                                 z3="3.097857"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.580893"
                                 y3="2.417835"
                                 z3="6.93714"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.561374"
                                 y3="2.615913"
                                 z3="3.721967"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.173289"
                                 y3="5.079422"
                                 z3="6.4652"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.827592"
                                 y3="2.131313"
                                 z3="2.74571"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.266778"
                                 y3="1.166777"
                                 z3="3.177435"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.603852"
                                 y3="1.974139"
                                 z3="0.976925"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.147818"
                                 y3="3.870883"
                                 z3="3.226967"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.387912"
                                 y3="1.430395"
                                 z3="3.663204"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.327156"
                                 y3="1.481994"
                                 z3="2.628219"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.518787"
                                 y3="6.404783"
                                 z3="7.422249"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.464279"
                                 y3="3.743968"
                                 z3="2.497294"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.810012"
                                 y3="3.575851"
                                 z3="7.693032"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.154741"
                                 y3="3.830382"
                                 z3="5.453855"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.100769"
                                 y3="6.167328"
                                 z3="1.716063"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.874145"
                                 y3="2.696742"
                                 z3="8.103107"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.127843"
                                 y3="6.314689"
                                 z3="3.320723"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.20757"
                                 y3="0.885548"
                                 z3="7.314583"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.683982"
                                 y3="1.731612"
                                 z3="5.437429"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.259142"
                                 y3="5.978455"
                                 z3="4.690996"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.817578"
                                 y3="3.820742"
                                 z3="3.975175"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.918864"
                                 y3="5.015782"
                                 z3="6.700989"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3532,5.3919,3.0979;-.5809,2.4178,6.9371;-1.5614,2.6159,3.722;1.1733,5.0794,6.4652;1.8276,2.1313,2.7457;3.2668,1.1668,3.1774;1.6039,1.9741,.9769;2.1478,3.8709,3.227;.3879,1.4304,3.6632;-2.3272,1.482,2.6282;.5188,6.4048,7.4222;-.4643,3.744,2.4973;.81,3.5759,7.693;-.1547,3.8304,5.4539;1.1008,6.1673,1.7161;-1.8741,2.6967,8.1031;-1.1278,6.3147,3.3207;.2076,.8855,7.3146;-1.684,1.7316,5.4374;1.2591,5.9785,4.691;-2.8176,3.8207,3.9752;2.9189,5.0158,6.701;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96837155</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00807751</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">0.00257774</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">0.00807751</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257774</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06871689</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">0.01488086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.345459"
                                 y3="5.399428"
                                 z3="3.095514"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.574172"
                                 y3="2.409891"
                                 z3="6.931622"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.572479"
                                 y3="2.62447"
                                 z3="3.72293"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.178008"
                                 y3="5.07306"
                                 z3="6.457985"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.835204"
                                 y3="2.127304"
                                 z3="2.755844"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.266629"
                                 y3="1.177992"
                                 z3="3.246152"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.655942"
                                 y3="1.932754"
                                 z3="0.985002"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.136121"
                                 y3="3.878388"
                                 z3="3.203182"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.373741"
                                 y3="1.441867"
                                 z3="3.646814"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.341973"
                                 y3="1.493298"
                                 z3="2.62791"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.526435"
                                 y3="6.397566"
                                 z3="7.418829"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.485421"
                                 y3="3.759263"
                                 z3="2.497408"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.815065"
                                 y3="3.569669"
                                 z3="7.685383"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.159882"
                                 y3="3.831703"
                                 z3="5.451109"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.09127"
                                 y3="6.175003"
                                 z3="1.71181"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.862643"
                                 y3="2.680442"
                                 z3="8.10537"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.129965"
                                 y3="6.330823"
                                 z3="3.326185"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.218213"
                                 y3="0.876763"
                                 z3="7.299209"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.683828"
                                 y3="1.733796"
                                 z3="5.434548"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.256523"
                                 y3="5.975431"
                                 z3="4.687528"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.829662"
                                 y3="3.826909"
                                 z3="3.986768"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.924984"
                                 y3="5.010662"
                                 z3="6.689017"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3455,5.3994,3.0955;-.5742,2.4099,6.9316;-1.5725,2.6245,3.7229;1.178,5.0731,6.458;1.8352,2.1273,2.7558;3.2666,1.178,3.2462;1.6559,1.9328,.985;2.1361,3.8784,3.2032;.3737,1.4419,3.6468;-2.342,1.4933,2.6279;.5264,6.3976,7.4188;-.4854,3.7593,2.4974;.8151,3.5697,7.6854;-.1599,3.8317,5.4511;1.0913,6.175,1.7118;-1.8626,2.6804,8.1054;-1.13,6.3308,3.3262;.2182,.8768,7.2992;-1.6838,1.7338,5.4345;1.2565,5.9754,4.6875;-2.8297,3.8269,3.9868;2.925,5.0107,6.689;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96868849</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00612681</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">0.00190622</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">0.00612681</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00190622</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04795107</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">0.01092814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.343893"
                                 y3="5.401808"
                                 z3="3.095112"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.567302"
                                 y3="2.401818"
                                 z3="6.927966"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.581857"
                                 y3="2.631024"
                                 z3="3.725134"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.182446"
                                 y3="5.065306"
                                 z3="6.452265"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.839981"
                                 y3="2.127075"
                                 z3="2.761067"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.263769"
                                 y3="1.187094"
                                 z3="3.294103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.690109"
                                 y3="1.902739"
                                 z3="0.98953"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.131079"
                                 y3="3.887233"
                                 z3="3.178636"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.362372"
                                 y3="1.458138"
                                 z3="3.635262"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.353806"
                                 y3="1.501749"
                                 z3="2.627438"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.526218"
                                 y3="6.39055"
                                 z3="7.410225"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.500159"
                                 y3="3.769455"
                                 z3="2.502855"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.815532"
                                 y3="3.566602"
                                 z3="7.681569"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.163203"
                                 y3="3.830883"
                                 z3="5.449905"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.0873"
                                 y3="6.176762"
                                 z3="1.707362"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.855724"
                                 y3="2.6672"
                                 z3="8.104087"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.127434"
                                 y3="6.34162"
                                 z3="3.331069"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.22517"
                                 y3="0.866913"
                                 z3="7.293841"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.679134"
                                 y3="1.737018"
                                 z3="5.431445"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.252927"
                                 y3="5.968338"
                                 z3="4.686006"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.839978"
                                 y3="3.832652"
                                 z3="3.996971"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.93137"
                                 y3="5.014504"
                                 z3="6.68427"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3439,5.4018,3.0951;-.5673,2.4018,6.928;-1.5819,2.631,3.7251;1.1824,5.0653,6.4523;1.84,2.1271,2.7611;3.2638,1.1871,3.2941;1.6901,1.9027,.9895;2.1311,3.8872,3.1786;.3624,1.4581,3.6353;-2.3538,1.5017,2.6274;.5262,6.3906,7.4102;-.5002,3.7695,2.5029;.8155,3.5666,7.6816;-.1632,3.8309,5.4499;1.0873,6.1768,1.7074;-1.8557,2.6672,8.1041;-1.1274,6.3416,3.3311;.2252,.8669,7.2938;-1.6791,1.737,5.4314;1.2529,5.9683,4.686;-2.84,3.8327,3.997;2.9314,5.0145,6.6843;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96883181</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00361398</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">0.00092998</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">0.00361398</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092998</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02102494</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">0.00456629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.347916"
                                 y3="5.399024"
                                 z3="3.096894"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.568721"
                                 y3="2.403722"
                                 z3="6.930691"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.579008"
                                 y3="2.628635"
                                 z3="3.725967"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.180464"
                                 y3="5.066636"
                                 z3="6.455364"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.839687"
                                 y3="2.126148"
                                 z3="2.754039"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.265438"
                                 y3="1.182485"
                                 z3="3.273078"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.675022"
                                 y3="1.910953"
                                 z3="0.983085"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.1349"
                                 y3="3.885441"
                                 z3="3.177544"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.366067"
                                 y3="1.457359"
                                 z3="3.636623"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.349832"
                                 y3="1.499035"
                                 z3="2.628282"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.520095"
                                 y3="6.392446"
                                 z3="7.409222"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.495497"
                                 y3="3.766148"
                                 z3="2.504724"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.811793"
                                 y3="3.570055"
                                 z3="7.68605"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.162561"
                                 y3="3.830841"
                                 z3="5.452035"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.091224"
                                 y3="6.174098"
                                 z3="1.70959"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.860022"
                                 y3="2.671644"
                                 z3="8.102627"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.124156"
                                 y3="6.337978"
                                 z3="3.331004"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.22237"
                                 y3="0.869639"
                                 z3="7.301163"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.677117"
                                 y3="1.736737"
                                 z3="5.432735"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.253661"
                                 y3="5.967575"
                                 z3="4.688354"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.836853"
                                 y3="3.830831"
                                 z3="3.99575"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.928701"
                                 y3="5.019052"
                                 z3="6.691298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3479,5.399,3.0969;-.5687,2.4037,6.9307;-1.579,2.6286,3.726;1.1805,5.0666,6.4554;1.8397,2.1261,2.754;3.2654,1.1825,3.2731;1.675,1.911,.9831;2.1349,3.8854,3.1775;.3661,1.4574,3.6366;-2.3498,1.499,2.6283;.5201,6.3924,7.4092;-.4955,3.7661,2.5047;.8118,3.5701,7.686;-.1626,3.8308,5.452;1.0912,6.1741,1.7096;-1.86,2.6716,8.1026;-1.1242,6.338,3.331;.2224,.8696,7.3012;-1.6771,1.7367,5.4327;1.2537,5.9676,4.6884;-2.8369,3.8308,3.9958;2.9287,5.0191,6.6913;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96885951</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197424</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">0.00056599</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">0.00197424</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056599</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07318739</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">0.01573260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.361656"
                                 y3="5.389394"
                                 z3="3.102491"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.573713"
                                 y3="2.410517"
                                 z3="6.939457"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.568534"
                                 y3="2.61962"
                                 z3="3.727886"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.173987"
                                 y3="5.07131"
                                 z3="6.465622"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.832613"
                                 y3="2.127898"
                                 z3="2.731557"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.265726"
                                 y3="1.170107"
                                 z3="3.199891"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.622904"
                                 y3="1.94164"
                                 z3="0.962636"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.148434"
                                 y3="3.880156"
                                 z3="3.180659"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.379464"
                                 y3="1.45326"
                                 z3="3.646292"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.33565"
                                 y3="1.487869"
                                 z3="2.629931"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.500178"
                                 y3="6.399541"
                                 z3="7.406596"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.477232"
                                 y3="3.753074"
                                 z3="2.510559"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.801137"
                                 y3="3.580422"
                                 z3="7.700278"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.158298"
                                 y3="3.829454"
                                 z3="5.458214"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.105454"
                                 y3="6.164873"
                                 z3="1.715741"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.875191"
                                 y3="2.688435"
                                 z3="8.097492"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.114664"
                                 y3="6.323794"
                                 z3="3.329237"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.212296"
                                 y3="0.877847"
                                 z3="7.325984"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.67015"
                                 y3="1.734344"
                                 z3="5.43655"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.257778"
                                 y3="5.965314"
                                 z3="4.695536"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.825578"
                                 y3="3.824562"
                                 z3="3.989658"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.920952"
                                 y3="5.033051"
                                 z3="6.713853"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3617,5.3894,3.1025;-.5737,2.4105,6.9395;-1.5685,2.6196,3.7279;1.174,5.0713,6.4656;1.8326,2.1279,2.7316;3.2657,1.1701,3.1999;1.6229,1.9416,.9626;2.1484,3.8802,3.1807;.3795,1.4533,3.6463;-2.3356,1.4879,2.6299;.5002,6.3995,7.4066;-.4772,3.7531,2.5106;.8011,3.5804,7.7003;-.1583,3.8295,5.4582;1.1055,6.1649,1.7157;-1.8752,2.6884,8.0975;-1.1147,6.3238,3.3292;.2123,.8778,7.326;-1.6702,1.7343,5.4366;1.2578,5.9653,4.6955;-2.8256,3.8246,3.9897;2.921,5.0331,6.7139;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96880887</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196161</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">0.00057391</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">0.00196161</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02877248</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">0.00640490</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.368243"
                                 y3="5.385754"
                                 z3="3.10466"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.575603"
                                 y3="2.413308"
                                 z3="6.943575"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.564047"
                                 y3="2.615555"
                                 z3="3.728733"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.170468"
                                 y3="5.073399"
                                 z3="6.470422"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.828058"
                                 y3="2.129347"
                                 z3="2.72103"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.263651"
                                 y3="1.166697"
                                 z3="3.171118"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.603384"
                                 y3="1.95163"
                                 z3="0.95329"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.153283"
                                 y3="3.878388"
                                 z3="3.178426"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.384342"
                                 y3="1.450967"
                                 z3="3.64837"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.329994"
                                 y3="1.483029"
                                 z3="2.630797"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.490768"
                                 y3="6.403242"
                                 z3="7.404971"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.471207"
                                 y3="3.748842"
                                 z3="2.512683"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.796228"
                                 y3="3.585123"
                                 z3="7.707278"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.156897"
                                 y3="3.829279"
                                 z3="5.461293"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.112491"
                                 y3="6.161769"
                                 z3="1.718331"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.881764"
                                 y3="2.694751"
                                 z3="8.095429"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.109291"
                                 y3="6.319175"
                                 z3="3.328719"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.209561"
                                 y3="0.881712"
                                 z3="7.337057"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.665862"
                                 y3="1.731912"
                                 z3="5.438191"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.261958"
                                 y3="5.963298"
                                 z3="4.698368"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.821066"
                                 y3="3.820981"
                                 z3="3.988593"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.916867"
                                 y3="5.038325"
                                 z3="6.724785"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3682,5.3858,3.1047;-.5756,2.4133,6.9436;-1.564,2.6156,3.7287;1.1705,5.0734,6.4704;1.8281,2.1293,2.721;3.2637,1.1667,3.1711;1.6034,1.9516,.9533;2.1533,3.8784,3.1784;.3843,1.451,3.6484;-2.33,1.483,2.6308;.4908,6.4032,7.405;-.4712,3.7488,2.5127;.7962,3.5851,7.7073;-.1569,3.8293,5.4613;1.1125,6.1618,1.7183;-1.8818,2.6948,8.0954;-1.1093,6.3192,3.3287;.2096,.8817,7.3371;-1.6659,1.7319,5.4382;1.262,5.9633,4.6984;-2.8211,3.821,3.9886;2.9169,5.0383,6.7248;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96877523</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210015</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">0.00057451</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">0.00210015</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01766021</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">0.00506757</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.374746"
                                 y3="5.383827"
                                 z3="3.106142"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.57658"
                                 y3="2.415132"
                                 z3="6.94756"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.560934"
                                 y3="2.612219"
                                 z3="3.729672"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.166528"
                                 y3="5.074845"
                                 z3="6.474861"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.82358"
                                 y3="2.130668"
                                 z3="2.711182"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.260634"
                                 y3="1.166494"
                                 z3="3.153458"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.592832"
                                 y3="1.952638"
                                 z3="0.944199"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.155358"
                                 y3="3.878515"
                                 z3="3.168465"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.386315"
                                 y3="1.449123"
                                 z3="3.645683"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.327102"
                                 y3="1.479728"
                                 z3="2.631742"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.481351"
                                 y3="6.407161"
                                 z3="7.402006"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.469991"
                                 y3="3.748174"
                                 z3="2.514175"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.791282"
                                 y3="3.589486"
                                 z3="7.714565"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.156664"
                                 y3="3.829907"
                                 z3="5.464647"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.118976"
                                 y3="6.161316"
                                 z3="1.720411"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.887312"
                                 y3="2.69794"
                                 z3="8.093831"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.102523"
                                 y3="6.318249"
                                 z3="3.329829"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.209559"
                                 y3="0.885273"
                                 z3="7.347017"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.659798"
                                 y3="1.727901"
                                 z3="5.439388"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.269423"
                                 y3="5.959192"
                                 z3="4.700118"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.81846"
                                 y3="3.8169"
                                 z3="3.991104"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.912349"
                                 y3="5.041793"
                                 z3="6.736064"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3747,5.3838,3.1061;-.5766,2.4151,6.9476;-1.5609,2.6122,3.7297;1.1665,5.0748,6.4749;1.8236,2.1307,2.7112;3.2606,1.1665,3.1535;1.5928,1.9526,.9442;2.1554,3.8785,3.1685;.3863,1.4491,3.6457;-2.3271,1.4797,2.6317;.4814,6.4072,7.402;-.47,3.7482,2.5142;.7913,3.5895,7.7146;-.1567,3.8299,5.4646;1.119,6.1613,1.7204;-1.8873,2.6979,8.0938;-1.1025,6.3182,3.3298;.2096,.8853,7.347;-1.6598,1.7279,5.4394;1.2694,5.9592,4.7001;-2.8185,3.8169,3.9911;2.9123,5.0418,6.7361;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96877139</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120812</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">0.00044604</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">0.00120812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01399403</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">0.00489151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.381198"
                                 y3="5.383641"
                                 z3="3.106556"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.577193"
                                 y3="2.416549"
                                 z3="6.951223"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.558559"
                                 y3="2.609283"
                                 z3="3.730083"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.162161"
                                 y3="5.076217"
                                 z3="6.478838"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.819067"
                                 y3="2.131352"
                                 z3="2.702575"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.257435"
                                 y3="1.168997"
                                 z3="3.144271"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.588011"
                                 y3="1.947764"
                                 z3="0.936282"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.154565"
                                 y3="3.87948"
                                 z3="3.154471"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.386035"
                                 y3="1.446425"
                                 z3="3.640255"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.326821"
                                 y3="1.478013"
                                 z3="2.632476"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.472729"
                                 y3="6.411977"
                                 z3="7.397828"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.471466"
                                 y3="3.749735"
                                 z3="2.514731"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.786301"
                                 y3="3.593559"
                                 z3="7.721711"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.156581"
                                 y3="3.831101"
                                 z3="5.468019"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.12375"
                                 y3="6.16444"
                                 z3="1.721764"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.892369"
                                 y3="2.698325"
                                 z3="8.092425"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.094883"
                                 y3="6.319477"
                                 z3="3.333329"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.211257"
                                 y3="0.889051"
                                 z3="7.355653"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.651978"
                                 y3="1.722392"
                                 z3="5.439633"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.280697"
                                 y3="5.952948"
                                 z3="4.699955"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.816868"
                                 y3="3.812111"
                                 z3="3.99643"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.907082"
                                 y3="5.043642"
                                 z3="6.747609"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3812,5.3836,3.1066;-.5772,2.4165,6.9512;-1.5586,2.6093,3.7301;1.1622,5.0762,6.4788;1.8191,2.1314,2.7026;3.2574,1.169,3.1443;1.588,1.9478,.9363;2.1546,3.8795,3.1545;.386,1.4464,3.6403;-2.3268,1.478,2.6325;.4727,6.412,7.3978;-.4715,3.7497,2.5147;.7863,3.5936,7.7217;-.1566,3.8311,5.468;1.1238,6.1644,1.7218;-1.8924,2.6983,8.0924;-1.0949,6.3195,3.3333;.2113,.8891,7.3557;-1.652,1.7224,5.4396;1.2807,5.9529,4.7;-2.8169,3.8121,3.9964;2.9071,5.0436,6.7476;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96881799</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132602</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">0.00039375</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">0.00132602</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039375</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00723365</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">0.00255087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.384353"
                                 y3="5.384348"
                                 z3="3.106203"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.577574"
                                 y3="2.417266"
                                 z3="6.952551"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.557411"
                                 y3="2.607995"
                                 z3="3.729535"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.160369"
                                 y3="5.076961"
                                 z3="6.480302"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.817412"
                                 y3="2.130648"
                                 z3="2.699565"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.256674"
                                 y3="1.170156"
                                 z3="3.141531"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.58557"
                                 y3="1.94477"
                                 z3="0.933709"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.153072"
                                 y3="3.879621"
                                 z3="3.1483"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.385514"
                                 y3="1.444692"
                                 z3="3.638197"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.328041"
                                 y3="1.478185"
                                 z3="2.632123"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.468777"
                                 y3="6.414983"
                                 z3="7.394193"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.471493"
                                 y3="3.750378"
                                 z3="2.515019"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.783415"
                                 y3="3.595734"
                                 z3="7.724832"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.155185"
                                 y3="3.831388"
                                 z3="5.469282"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.12364"
                                 y3="6.168441"
                                 z3="1.721483"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.895393"
                                 y3="2.697401"
                                 z3="8.090988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.091516"
                                 y3="6.319321"
                                 z3="3.338366"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.211715"
                                 y3="0.890924"
                                 z3="7.359353"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.647144"
                                 y3="1.719789"
                                 z3="5.438644"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.28793"
                                 y3="5.948661"
                                 z3="4.698324"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.815723"
                                 y3="3.809892"
                                 z3="3.999986"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.904607"
                                 y3="5.044928"
                                 z3="6.753632"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3844,5.3843,3.1062;-.5776,2.4173,6.9526;-1.5574,2.608,3.7295;1.1604,5.077,6.4803;1.8174,2.1306,2.6996;3.2567,1.1702,3.1415;1.5856,1.9448,.9337;2.1531,3.8796,3.1483;.3855,1.4447,3.6382;-2.328,1.4782,2.6321;.4688,6.415,7.3942;-.4715,3.7504,2.515;.7834,3.5957,7.7248;-.1552,3.8314,5.4693;1.1236,6.1684,1.7215;-1.8954,2.6974,8.091;-1.0915,6.3193,3.3384;.2117,.8909,7.3594;-1.6471,1.7198,5.4386;1.2879,5.9487,4.6983;-2.8157,3.8099,4;2.9046,5.0449,6.7536;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96881227</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106203</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">0.00031444</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">0.00106203</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031444</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01015190</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">0.00378436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.388772"
                                 y3="5.38481"
                                 z3="3.105606"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.578555"
                                 y3="2.418346"
                                 z3="6.954241"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.555706"
                                 y3="2.606343"
                                 z3="3.72826"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.158517"
                                 y3="5.078015"
                                 z3="6.48197"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="1.816346"
                                 y3="2.129043"
                                 z3="2.695699"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.257043"
                                 y3="1.169566"
                                 z3="3.134153"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.579599"
                                 y3="1.94349"
                                 z3="0.930655"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.152341"
                                 y3="3.87887"
                                 z3="3.142858"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.38597"
                                 y3="1.442988"
                                 z3="3.637043"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.330033"
                                 y3="1.478964"
                                 z3="2.630859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.462675"
                                 y3="6.419396"
                                 z3="7.387523"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.469571"
                                 y3="3.749768"
                                 z3="2.516117"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.778435"
                                 y3="3.599514"
                                 z3="7.729248"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.151379"
                                 y3="3.830662"
                                 z3="5.470841"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.120954"
                                 y3="6.174359"
                                 z3="1.720102"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.90072"
                                 y3="2.696758"
                                 z3="8.088106"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.087632"
                                 y3="6.316221"
                                 z3="3.348518"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.211086"
                                 y3="0.893381"
                                 z3="7.36484"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.640842"
                                 y3="1.717492"
                                 z3="5.436899"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.297657"
                                 y3="5.942527"
                                 z3="4.69542"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-2.813076"
                                 y3="3.807983"
                                 z3="4.004888"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.901688"
                                 y3="5.047987"
                                 z3="6.762274"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="Mo5O17"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">751.6898000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                           <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3888,5.3848,3.1056;-.5786,2.4183,6.9542;-1.5557,2.6063,3.7283;1.1585,5.078,6.482;1.8163,2.129,2.6957;3.257,1.1696,3.1342;1.5796,1.9435,.9307;2.1523,3.8789,3.1429;.386,1.443,3.637;-2.33,1.479,2.6309;.4627,6.4194,7.3875;-.4696,3.7498,2.5161;.7784,3.5995,7.7292;-.1514,3.8307,5.4708;1.121,6.1744,1.7201;-1.9007,2.6968,8.0881;-1.0876,6.3162,3.3485;.2111,.8934,7.3648;-1.6408,1.7175,5.4369;1.2977,5.9425,4.6954;-2.8131,3.808,4.0049;2.9017,5.048,6.7623;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.96881462</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086167</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">0.00025795</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">0.00086167</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025795</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00698286</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">0.00273825</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">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O 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="22">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 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">12011.3066 14917.4892 17752.2393</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">45.769</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">36.407</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">91.790</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">173.966</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">45.992</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">47.769</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">80.030</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">85.992</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">1.389653</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="60">-126.463 -107.537 -89.799 -55.503 20.722 30.621 51.444 64.999 98.370 107.162 111.314 118.652 131.503 139.806 142.759 150.253 156.771 159.277 174.177 179.478 184.951 191.279 199.338 207.302 212.324 258.881 267.832 289.976 294.063 299.353 302.999 306.319 321.019 333.352 336.188 344.773 347.420 391.346 423.612 447.131 462.569 501.070 532.949 568.593 594.605 664.462 678.329 721.289 748.335 761.255 793.589 800.358 827.223 838.403 841.149 845.412 852.995 858.626 862.285 866.345</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O 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="3960">-0.019 -0.023 0.019 -0.014 0.024 -0.004 -0.013 -0.051 -0.047 -0.011 0.084 0.102 0.008 -0.026 -0.069 -0.005 0.000 0.019 0.139 -0.092 -0.103 -0.039 -0.021 -0.032 -0.011 -0.012 -0.077 -0.052 -0.046 -0.037 0.577 0.352 0.261 -0.010 -0.027 -0.021 -0.245 0.210 0.169 -0.058 0.090 0.091 0.030 -0.008 0.053 -0.076 -0.171 -0.031 -0.043 -0.040 -0.060 0.137 0.081 -0.070 0.063 -0.034 -0.046 -0.123 0.034 0.070 -0.003 -0.049 -0.014 0.016 -0.314 -0.175 -0.032 0.021 0.033 -0.024 0.030 0.057 0.010 0.015 0.039 0.004 -0.022 0.034 0.044 -0.053 -0.187 0.010 0.053 0.140 0.449 -0.317 -0.292 -0.088 -0.022 -0.208 -0.023 0.029 -0.219 -0.054 0.045 0.056 -0.156 -0.041 -0.090 -0.094 0.066 -0.025 -0.030 0.028 0.073 0.103 -0.084 -0.009 -0.072 0.095 0.052 -0.142 0.207 -0.139 -0.007 0.041 0.151 -0.136 0.048 0.333 0.138 -0.087 -0.007 0.082 -0.088 0.002 0.017 -0.006 0.177 -0.011 0.085 0.150 -0.025 -0.016 0.042 0.020 0.017 -0.076 0.005 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-0.064 0.552 -0.002 0.100 0.002 0.007 -0.025 0.030 0.028 -0.072 0.084 -0.044 0.013 0.008 -0.033 -0.015 -0.031 -0.013 0.017 -0.002 0.002 -0.004 0.008 0.001 0.010 0.001 -0.008 -0.008 0.226 0.060 -0.124 -0.118 -0.160 -0.163 -0.075 0.128 0.082 0.074 0.104 -0.022 0.046 0.061 0.005 0.030 0.062 0.005 -0.084 -0.086 0.147 -0.362 0.068 0.299 0.041 -0.029 -0.006 0.132 -0.281 0.083 -0.005 -0.029 0.091 -0.002 -0.001 0.008 -0.454 0.441 0.100 -0.025 -0.001 0.001 -0.022 0.095 -0.081 -0.005 0.003 0.002 -0.034 0.002 -0.000 0.001 0.016 0.026 0.008 -0.030 -0.013 -0.016 0.012 -0.003 -0.002 0.006 0.006 -0.011 0.210 0.049 -0.060 -0.012 0.035 0.041 0.056 0.055 0.068 -0.114 -0.082 0.062 0.102 0.000 0.017 0.025 -0.007 0.012 0.024 -0.042 -0.307 -0.329 0.554 -0.001 -0.001 -0.001 0.476 -0.300 -0.073 0.018 -0.040 0.010 0.004 0.001 -0.005 -0.031 -0.028 -0.056 0.131 -0.132 -0.027 -0.072 -0.004 -0.011</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="60"
                            units="nonsi:cm-1">-126.463007 -107.537395 -89.798551 -55.502652 20.721565 30.620526 51.444409 64.999213 98.369541 107.162273 111.314131 118.651532 131.503381 139.806128 142.759060 150.252731 156.770728 159.277115 174.177400 179.477880 184.950549 191.278809 199.338343 207.302135 212.324173 258.881277 267.832277 289.976269 294.063161 299.352861 302.999304 306.319043 321.019345 333.351728 336.188162 344.773466 347.420249 391.346129 423.612288 447.131441 462.569225 501.069540 532.949327 568.593358 594.604841 664.462490 678.329373 721.288641 748.335307 761.254779 793.588600 800.358105 827.223287 838.403012 841.149205 845.412033 852.994672 858.625829 862.285168 866.345255</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="60"
                            units="nonsi2:1e-40.esu2.cm2">13.937273 69.330932 51.287925 241.847439 148.529181 1306.058258 100.195397 243.827098 132.890114 254.305853 81.560711 725.860486 148.560406 974.963443 93.586083 49.677015 245.636131 1015.318828 274.876585 550.709061 2567.498515 792.692248 663.751428 717.286880 876.447792 2225.415361 107.674561 805.066372 732.615447 474.330277 602.823838 104.684828 302.195768 892.675394 448.420715 310.127830 585.116813 755.165011 3061.294346 1166.154715 1018.781458 2261.386752 563.303156 360.687466 119.404727 14099.501084 16461.435763 2397.982091 3901.201871 8139.316156 2730.898068 922.373280 2168.658199 2214.085310 465.618017 3974.336144 501.106167 277.978199 761.208660 285.602863</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="60"
                            units="nonsi2:km.mole-1">-0.441794 -1.868808 -1.154417 -3.364599 0.771458 10.024282 1.292004 3.972539 3.276660 6.830875 2.275670 21.587611 4.896864 34.165880 3.348829 1.870923 9.652400 40.535347 12.000729 24.774861 119.026564 38.005770 33.164571 37.271316 46.644835 144.407515 7.228598 58.515674 54.000125 35.591175 45.783619 8.037774 24.316309 74.588925 37.787325 26.801102 50.953706 74.076588 325.051152 130.698154 118.123372 284.021304 75.249943 51.405656 17.796231 2348.293007 2798.893703 433.543919 731.766848 1553.087844 543.224040 185.041496 449.667946 465.291641 98.170473 842.191961 107.140615 59.826384 164.525306 62.019981</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="4"
                               units="nonsi:cm-1">-126.463 -107.537 -89.799 -55.503</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="4"
                               units="nonsi:cm-1">88.823 97.065 92.377 89.218</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="4"
                               units="nonsi:hartree">0.025 -0.002 -0.028 -0.030</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="4"
                               units="nonsi:hartree">0.016 -0.003 0.022 0.010</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="4"
                               units="nonsi:hartree">0.004 -0.063 0.023 -0.041</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="4"
                               units="nonsi2:km.mol-1">0.850 3.832 1.754 2.592</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="4"
                               units="nonsi:hartree">0.00867248 0.01285885 0.00847407 0.00636207</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="4"
                               units="nonsi:hartree">29.046840 36.064771 26.240076 21.120247</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">12011.3066 14917.4892 17752.2393</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">45.769</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">36.407</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">106.275</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">188.451</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">48.401</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">50.178</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">87.850</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">93.812</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.388772"
                        y3="5.38481"
                        z3="3.105606"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-0.578555"
                        y3="2.418346"
                        z3="6.954241"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-1.555706"
                        y3="2.606343"
                        z3="3.72826"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.158517"
                        y3="5.078015"
                        z3="6.48197"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="1.816346"
                        y3="2.129043"
                        z3="2.695699"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.257043"
                        y3="1.169566"
                        z3="3.134153"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.579599"
                        y3="1.94349"
                        z3="0.930655"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.152341"
                        y3="3.87887"
                        z3="3.142858"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.38597"
                        y3="1.442988"
                        z3="3.637043"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.330033"
                        y3="1.478964"
                        z3="2.630859"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.462675"
                        y3="6.419396"
                        z3="7.387523"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.469571"
                        y3="3.749768"
                        z3="2.516117"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.778435"
                        y3="3.599514"
                        z3="7.729248"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.151379"
                        y3="3.830662"
                        z3="5.470841"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.120954"
                        y3="6.174359"
                        z3="1.720102"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.90072"
                        y3="2.696758"
                        z3="8.088106"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.087632"
                        y3="6.316221"
                        z3="3.348518"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.211086"
                        y3="0.893381"
                        z3="7.36484"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.640842"
                        y3="1.717492"
                        z3="5.436899"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.297657"
                        y3="5.942527"
                        z3="4.69542"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-2.813076"
                        y3="3.807983"
                        z3="4.004888"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.901688"
                        y3="5.047987"
                        z3="6.762274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="Mo5O17"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">751.6898000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Mo.17O/rMo5O17/c6-1(7,8)17-3(11,12)18-2(9,10)19-4(13,14)21-5(15,16,20-3)22-4">
                  <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;22/rA:22nMoMoMoMoMoO1O1O1OO1O1OOOO1O1O1O1OOO1O1/rB:;;;;s5;s5;s5;s3s5;s3;s4;s1s3;s2s4;s2s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.3888,5.3848,3.1056;-.5786,2.4183,6.9542;-1.5557,2.6063,3.7283;1.1585,5.078,6.482;1.8163,2.129,2.6957;3.257,1.1696,3.1342;1.5796,1.9435,.9307;2.1523,3.8789,3.1429;.386,1.443,3.637;-2.33,1.479,2.6309;.4627,6.4194,7.3875;-.4696,3.7498,2.5161;.7784,3.5995,7.7292;-.1514,3.8307,5.4708;1.121,6.1744,1.7201;-1.9007,2.6968,8.0881;-1.0876,6.3162,3.3485;.2111,.8934,7.3648;-1.6408,1.7175,5.4369;1.2977,5.9425,4.6954;-2.8131,3.808,4.0049;2.9017,5.048,6.7623;/R:/0/N:5,1,3,4,2,6,7,8,15,17,10,21,11,22,16,18,9,12,20,19,13,14/E:(6,7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.363 -6.326 -6.274 -6.213 -6.152 -6.024 -6.005 -5.825 -5.751 -5.731 -3.171 -2.924 -2.843 -2.680 -2.515 -2.347 -2.309 -2.031 -1.977 -1.612</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">0.00000000018504</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00016962066954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006320329443</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O 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="22">2.1673 2.1679 2.1588 2.1807 2.1223 -0.8778 -0.8811 -0.9501 -0.9575 -0.7586 -0.7740 -1.0096 -0.9542 -1.0826 -0.7667 -0.7805 -0.7518 -0.7802 -0.9734 -0.9841 -0.7425 -0.7723</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="22">0.1520 0.1385 0.1848 0.1332 0.0753 1.9677 1.9662 1.9596 1.9571 1.9793 1.9771 1.9495 1.9446 1.9326 1.9808 1.9762 1.9748 1.9757 1.9481 1.9474 1.9757 1.9756</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="22">-0.0915 -0.0892 -0.1090 -0.0884 -0.0107 4.8927 4.8981 4.9722 4.9822 4.7585 4.7768 5.0394 4.9882 5.1316 4.7653 4.7844 4.7567 4.7849 5.0060 5.0183 4.7464 4.7770</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="22">3.7721 3.7828 3.7654 3.7746 3.8131 0.0175 0.0168 0.0183 0.0182 0.0208 0.0201 0.0206 0.0213 0.0185 0.0207 0.0199 0.0203 0.0196 0.0193 0.0184 0.0205 0.0197</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="22">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Mo Mo Mo Mo Mo O 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="22">2.587080 2.566423 2.603525 2.573809 2.509485 -1.021481 -1.025331 -1.087696 -1.092325 -0.875882 -0.907950 -1.092770 -1.063082 -1.199108 -0.889269 -0.914558 -0.885556 -0.910814 -1.043299 -1.051118 -0.878517 -0.901565</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="22">2.013843 1.985744 2.021298 1.989765 1.957048 -0.893057 -0.906434 -0.907128 -0.901069 -0.742680 -0.777666 -0.839518 -0.876772 -0.804793 -0.752172 -0.785554 -0.766896 -0.777186 -0.853398 -0.850161 -0.761676 -0.771541</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="22">2.075212 2.110959 2.089231 2.121868 2.020203 -0.901759 -0.906928 -0.943242 -0.942429 -0.716490 -0.785195 -0.911529 -0.937689 -0.960237 -0.729237 -0.793131 -0.764584 -0.777863 -0.901572 -0.911737 -0.766779 -0.767072</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.52436597 -64.99462082 -85.63046836</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">107.76592193</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">238.43612148 -27.25656552 -22.02130926 -11.29265136 -334.18933972 -227.14347012</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-121.9406</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-62.5729</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">158.2117</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-139.5986</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-23.7307</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-189.6311</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
