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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="547" startLine="545">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="551" startLine="549">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="560" startLine="553">
                     <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="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">Jul07-2020 13:07:25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Jul07-2020 13:07:24</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="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul07-2020 13:07:22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.44959847</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14207959</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">0.01702556</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">0.14207959</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01702556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23151996</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">0.05025303</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="O"
                                 id="a1"
                                 x3="5.757571"
                                 y3="2.941878"
                                 z3="4.217194"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.471373"
                                 y3="1.775894"
                                 z3="3.441276"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.943268"
                                 y3="2.872007"
                                 z3="5.484218"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.764968"
                                 y3="0.751542"
                                 z3="6.029965"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.960208"
                                 y3="4.550926"
                                 z3="3.966277"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.276674"
                                 y3="7.190385"
                                 z3="4.988225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.417805"
                                 y3="5.566546"
                                 z3="1.67867"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.303668"
                                 y3="5.416101"
                                 z3="4.223387"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.34874"
                                 y3="7.85362"
                                 z3="2.729447"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.957551"
                                 y3="6.44249"
                                 z3="2.832387"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.789348"
                                 y3="5.478789"
                                 z3="4.641011"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.049494"
                                 y3="3.728429"
                                 z3="1.400965"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.014359"
                                 y3="10.663433"
                                 z3="2.689167"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.523958"
                                 y3="9.715552"
                                 z3="1.708586"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.178487"
                                 y3="0.814055"
                                 z3="2.613518"/>
                           <atom elementType="O"
                                 id="a16"
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                        </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">-52.50535617</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05825572</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">0.00905230</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">0.05825572</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00905230</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19204105</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">0.06508459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.244488"/>
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                                 z3="3.522178"/>
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                                 id="a3"
                                 x3="1.948786"
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                                 z3="5.552823"/>
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                                 id="a4"
                                 x3="3.787964"
                                 y3="0.718929"
                                 z3="6.134577"/>
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                                 id="a5"
                                 x3="3.940602"
                                 y3="4.463446"
                                 z3="3.980803"/>
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                                 id="a6"
                                 x3="3.241635"
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                                 z3="4.989848"/>
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                                 x3="2.386344"
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                                 z3="1.690909"/>
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                                 x3="2.300403"
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                                 x3="4.919246"
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                                 z3="2.833285"/>
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                                 id="a11"
                                 x3="6.765872"
                                 y3="5.412369"
                                 z3="4.635913"/>
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                                 id="a12"
                                 x3="5.02549"
                                 y3="3.639367"
                                 z3="1.404863"/>
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                                 id="a13"
                                 x3="2.945563"
                                 y3="10.551965"
                                 z3="2.686563"/>
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                                 x3="0.46161"
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                                 y3="0.716459"
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                                 x3="9.826626"
                                 y3="-1.729525"
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                                 z3="1.709678"/>
                           <atom elementType="Mo"
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                        </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">-52.51274257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07403782</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">0.00838167</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">0.07403782</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00838167</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18255621</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">0.04824033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
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                                 z3="4.246394"/>
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                                 z3="3.563493"/>
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                                 id="a3"
                                 x3="1.983126"
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                                 z3="5.614533"/>
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                                 id="a4"
                                 x3="3.853629"
                                 y3="0.703879"
                                 z3="6.174745"/>
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                                 id="a5"
                                 x3="3.929098"
                                 y3="4.431387"
                                 z3="3.987591"/>
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                                 id="a6"
                                 x3="3.189006"
                                 y3="7.055184"
                                 z3="4.992511"/>
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                                 id="a7"
                                 x3="2.357279"
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                                 x3="2.234656"
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                                 id="a10"
                                 x3="4.875463"
                                 y3="6.335221"
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                                 x3="6.739893"
                                 y3="5.424836"
                                 z3="4.633991"/>
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                                 id="a12"
                                 x3="5.02396"
                                 y3="3.622481"
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                                 id="a13"
                                 x3="2.831835"
                                 y3="10.500149"
                                 z3="2.686136"/>
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                                 id="a14"
                                 x3="0.364904"
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                                 y3="-1.67403"
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                                 y3="-1.594309"
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                                 x3="5.975392"
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                                 z3="1.709674"/>
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                        </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">-52.52136531</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02240806</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">0.00291142</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">0.02240806</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00291142</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08872472</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">0.03030590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.250563"/>
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                                 z3="3.557766"/>
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                                 id="a3"
                                 x3="1.963257"
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                                 z3="5.596451"/>
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                                 id="a4"
                                 x3="3.825055"
                                 y3="0.72377"
                                 z3="6.17636"/>
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                                 id="a5"
                                 x3="3.931683"
                                 y3="4.450767"
                                 z3="3.98544"/>
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                                 x3="3.216802"
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                                 z3="4.991032"/>
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                                 x3="2.375688"
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                                 x3="2.27309"
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                                 x3="4.899083"
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                                 z3="2.832297"/>
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                                 x3="6.754897"
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                                 id="a12"
                                 x3="5.018796"
                                 y3="3.631211"
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                                 x3="2.901898"
                                 y3="10.53459"
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                                 x3="0.424416"
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                                 x3="11.124889"
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                                 y3="-1.723413"
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                        </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">-52.52215950</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03417491</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">0.00437137</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">0.03417491</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437137</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07011027</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">0.01871103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.254091"/>
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                                 x3="3.446463"
                                 y3="1.648408"
                                 z3="3.595085"/>
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                                 id="a3"
                                 x3="1.975859"
                                 y3="2.799751"
                                 z3="5.647733"/>
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                                 id="a4"
                                 x3="3.84695"
                                 y3="0.725156"
                                 z3="6.215395"/>
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                                 id="a5"
                                 x3="3.922271"
                                 y3="4.431148"
                                 z3="3.990487"/>
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                                 id="a6"
                                 x3="3.197459"
                                 y3="7.058447"
                                 z3="4.992359"/>
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                                 id="a7"
                                 x3="2.362166"
                                 y3="5.395366"
                                 z3="1.693227"/>
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                                 z3="4.241348"/>
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                                 id="a9"
                                 x3="2.249377"
                                 y3="7.688511"
                                 z3="2.731285"/>
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                                 id="a10"
                                 x3="4.880697"
                                 y3="6.329351"
                                 z3="2.832224"/>
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                                 id="a11"
                                 x3="6.743136"
                                 y3="5.411893"
                                 z3="4.629082"/>
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                                 id="a12"
                                 x3="5.009965"
                                 y3="3.613415"
                                 z3="1.405193"/>
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                                 id="a13"
                                 x3="2.865738"
                                 y3="10.508029"
                                 z3="2.686596"/>
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                                 id="a14"
                                 x3="0.392976"
                                 y3="9.515947"
                                 z3="1.706024"/>
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                                 id="a15"
                                 x3="11.120706"
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                                 x3="9.827925"
                                 y3="-1.72997"
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                                 x3="9.313432"
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                           <atom elementType="Mo"
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                                 x3="5.893109"
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                                 z3="0.0000"/>
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                                 x3="2.070319"
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                                 y3="-1.581967"
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                                 y3="-2.183185"
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                        <formula concise="H34Mo36O128"/>
                        <property dictRef="cml:molmass">
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                        <formula convention="iupac:inchi"
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                        </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">-52.52463576</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02778259</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">0.00325072</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">0.02778259</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325072</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08187374</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">0.02001618</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.261126"/>
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                                 y3="1.630032"
                                 z3="3.632631"/>
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                                 id="a3"
                                 x3="1.980306"
                                 y3="2.798077"
                                 z3="5.690025"/>
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                                 id="a4"
                                 x3="3.861542"
                                 y3="0.730452"
                                 z3="6.258586"/>
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                                 id="a5"
                                 x3="3.911749"
                                 y3="4.411503"
                                 z3="3.995248"/>
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                                 id="a6"
                                 x3="3.183011"
                                 y3="7.037135"
                                 z3="4.993181"/>
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                                 id="a7"
                                 x3="2.351278"
                                 y3="5.368657"
                                 z3="1.695174"/>
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                                 z3="4.242921"/>
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                                 id="a9"
                                 x3="2.232761"
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                                 z3="2.731204"/>
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                                 id="a10"
                                 x3="4.865856"
                                 y3="6.309829"
                                 z3="2.831634"/>
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                                 id="a11"
                                 x3="6.733585"
                                 y3="5.399082"
                                 z3="4.625314"/>
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                                 id="a12"
                                 x3="4.997451"
                                 y3="3.592642"
                                 z3="1.405766"/>
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                                 id="a13"
                                 x3="2.84468"
                                 y3="10.483787"
                                 z3="2.686382"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.374058"
                                 y3="9.487724"
                                 z3="1.704875"/>
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                                 id="a15"
                                 x3="11.096334"
                                 y3="0.689763"
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                                 x3="9.797387"
                                 y3="-1.758496"
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                                 x3="5.880964"
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                                 z3="0.0000"/>
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                                 y3="-1.582139"
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                                 x3="6.188241"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.52673535</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00888810</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">0.00155258</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">0.00888810</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155258</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06087942</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">0.01253494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.264529"/>
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                                 x3="3.413191"
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                                 z3="3.649845"/>
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                                 id="a3"
                                 x3="1.97619"
                                 y3="2.805116"
                                 z3="5.708708"/>
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                                 id="a4"
                                 x3="3.862599"
                                 y3="0.74034"
                                 z3="6.280267"/>
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                                 id="a5"
                                 x3="3.905069"
                                 y3="4.405598"
                                 z3="3.996246"/>
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                                 id="a6"
                                 x3="3.180574"
                                 y3="7.031629"
                                 z3="4.993181"/>
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                                 id="a7"
                                 x3="2.347631"
                                 y3="5.363981"
                                 z3="1.694571"/>
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                                 x3="1.227627"
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                                 z3="4.241062"/>
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                                 id="a9"
                                 x3="2.231714"
                                 y3="7.6590"
                                 z3="2.73062"/>
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                                 id="a10"
                                 x3="4.862135"
                                 y3="6.302106"
                                 z3="2.830689"/>
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                                 id="a11"
                                 x3="6.730841"
                                 y3="5.390497"
                                 z3="4.622412"/>
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                                 id="a12"
                                 x3="4.987744"
                                 y3="3.583366"
                                 z3="1.405848"/>
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                                 id="a13"
                                 x3="2.849355"
                                 y3="10.479316"
                                 z3="2.686599"/>
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                                 id="a14"
                                 x3="0.377458"
                                 y3="9.488324"
                                 z3="1.703721"/>
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                                 x3="11.068718"
                                 y3="0.654795"
                                 z3="2.600266"/>
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                                 x3="9.760904"
                                 y3="-1.789458"
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                                 x3="9.297358"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.87443"
                                 y3="4.628453"
                                 z3="3.341861"/>
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                                 x3="6.872734"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="2.054591"
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                                 x3="3.957838"
                                 y3="-1.575976"
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                                 x3="6.181557"
                                 y3="-2.191275"
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                                 x3="8.379896"
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                                 x3="5.533326"
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                                 id="a35"
                                 x3="4.371197"
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                                 z3="2.855304"/>
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                        </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">-52.52771835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00916621</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">0.00143238</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">0.00916621</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00143238</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28910883</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">0.05358702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.27623"/>
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                                 x3="3.359943"
                                 y3="1.59424"
                                 z3="3.716332"/>
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                                 id="a3"
                                 x3="1.963963"
                                 y3="2.81071"
                                 z3="5.781793"/>
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                                 id="a4"
                                 x3="3.884081"
                                 y3="0.770665"
                                 z3="6.362767"/>
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                                 id="a5"
                                 x3="3.874543"
                                 y3="4.366393"
                                 z3="3.998714"/>
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                                 id="a6"
                                 x3="3.153743"
                                 y3="6.989903"
                                 z3="4.992756"/>
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                                 id="a7"
                                 x3="2.323566"
                                 y3="5.321857"
                                 z3="1.691913"/>
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                                 x3="1.195434"
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                                 id="a9"
                                 x3="2.207352"
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                                 z3="2.728465"/>
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                                 id="a10"
                                 x3="4.834155"
                                 y3="6.259182"
                                 z3="2.82686"/>
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                                 id="a11"
                                 x3="6.711191"
                                 y3="5.352104"
                                 z3="4.610941"/>
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                                 id="a12"
                                 x3="4.948289"
                                 y3="3.535868"
                                 z3="1.405898"/>
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                                 id="a13"
                                 x3="2.834518"
                                 y3="10.439385"
                                 z3="2.687581"/>
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                                 id="a14"
                                 x3="0.362122"
                                 y3="9.456991"
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                                 x3="10.971974"
                                 y3="0.534511"
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                                 x3="9.645202"
                                 y3="-1.903054"
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                                 x3="9.272425"
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                           <atom elementType="Mo"
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                                 x3="5.843551"
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                                 z3="0.0000"/>
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                                 x3="2.037941"
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                                 y3="-0.221421"
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                                 x3="3.945718"
                                 y3="-1.553998"
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                                 x3="4.373583"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.53063715</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02216791</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">0.00255290</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">0.02216791</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255290</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29556374</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">0.04853942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.284187"/>
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                                 z3="3.767021"/>
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                                 id="a3"
                                 x3="1.960586"
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                                 z3="5.840238"/>
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                                 x3="3.921875"
                                 y3="0.786786"
                                 z3="6.423962"/>
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                                 id="a5"
                                 x3="3.846514"
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                                 z3="4.000329"/>
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                                 x3="3.115585"
                                 y3="6.940791"
                                 z3="4.992413"/>
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                                 x3="2.294815"
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                                 x3="2.167805"
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                                 id="a10"
                                 x3="4.798674"
                                 y3="6.216672"
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                                 id="a11"
                                 x3="6.687044"
                                 y3="5.321948"
                                 z3="4.601704"/>
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                                 id="a12"
                                 x3="4.916843"
                                 y3="3.490546"
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                                 id="a13"
                                 x3="2.788086"
                                 y3="10.389515"
                                 z3="2.688453"/>
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                                 id="a14"
                                 x3="0.320343"
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                                 x3="10.910673"
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                                 y3="-1.977415"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.53353478</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03202864</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">0.00394843</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">0.03202864</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00394843</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30078653</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">0.02708375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.28554"/>
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                                 z3="3.787041"/>
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                                 id="a3"
                                 x3="1.958498"
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                                 z3="5.86936"/>
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                                 x3="3.937446"
                                 y3="0.803246"
                                 z3="6.447556"/>
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                                 id="a5"
                                 x3="3.831329"
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                                 z3="3.999141"/>
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                                 id="a6"
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                                 z3="4.991652"/>
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                                 x3="2.281685"
                                 y3="5.252037"
                                 z3="1.687874"/>
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                                 x3="1.145891"
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                                 x3="2.151504"
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                                 id="a10"
                                 x3="4.782704"
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                                 x3="6.675354"
                                 y3="5.31151"
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                                 id="a12"
                                 x3="4.899736"
                                 y3="3.475941"
                                 z3="1.404949"/>
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                                 x3="2.772785"
                                 y3="10.375593"
                                 z3="2.689049"/>
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                                 id="a14"
                                 x3="0.306157"
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                                 x3="10.871384"
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                                 y3="-2.016776"
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                                 x3="9.231294"
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                                 x3="5.799246"
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                                 x3="4.3915"
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                        <formula concise="H34Mo36O128"/>
                        <property dictRef="cml:molmass">
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                        <formula convention="iupac:inchi"
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                        </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">-52.53479056</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04342629</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">0.00573011</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">0.04342629</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00573011</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.26126001</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">0.01765935</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.665748"
                                 y3="2.767431"
                                 z3="4.285112"/>
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                                 x3="3.304118"
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                                 z3="3.782057"/>
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                                 id="a3"
                                 x3="1.961405"
                                 y3="2.78313"
                                 z3="5.870008"/>
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                                 id="a4"
                                 x3="3.951706"
                                 y3="0.800041"
                                 z3="6.444506"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.827829"
                                 y3="4.302556"
                                 z3="3.998485"/>
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                                 id="a6"
                                 x3="3.085102"
                                 y3="6.916108"
                                 z3="4.991503"/>
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                                 id="a7"
                                 x3="2.274143"
                                 y3="5.240173"
                                 z3="1.688005"/>
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                                 id="a8"
                                 x3="1.140048"
                                 y3="5.100325"
                                 z3="4.223365"/>
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                                 id="a9"
                                 x3="2.136493"
                                 y3="7.538912"
                                 z3="2.725795"/>
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                                 id="a10"
                                 x3="4.772608"
                                 y3="6.199444"
                                 z3="2.821733"/>
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                                 id="a11"
                                 x3="6.668589"
                                 y3="5.314314"
                                 z3="4.596115"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.898752"
                                 y3="3.472899"
                                 z3="1.405101"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.747982"
                                 y3="10.36544"
                                 z3="2.689204"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.284942"
                                 y3="9.369742"
                                 z3="1.693215"/>
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                                 id="a15"
                                 x3="10.880447"
                                 y3="0.439939"
                                 z3="2.596781"/>
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                                 x3="9.562542"
                                 y3="-2.006513"
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                                 x3="9.22455"
                                 y3="5.218272"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="5.795292"
                                 y3="4.539086"
                                 z3="3.334983"/>
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                                 id="a19"
                                 x3="6.783498"
                                 y3="7.689211"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.962979"
                                 y3="8.987406"
                                 z3="1.5472"/>
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                                 x3="2.052078"
                                 y3="7.703945"
                                 z3="0.0000"/>
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                                 x3="9.45104"
                                 y3="-0.328872"
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                                 z3="2.698218"/>
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                                 id="a24"
                                 x3="3.981843"
                                 y3="-1.522676"
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                                 id="a25"
                                 x3="6.201001"
                                 y3="-2.239144"
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                                 x3="9.87448"
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                                 x3="8.359007"
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                                 x3="5.496579"
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                                 id="a35"
                                 x3="4.398793"
                                 y3="-5.11381"
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                                 x3="7.465089"
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                                 id="a37"
                                 x3="8.701983"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.53590113</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05911971</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">0.00628820</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">0.05911971</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00628820</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25355527</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">0.03287929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.666385"
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                                 z3="4.282568"/>
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                                 y3="1.532256"
                                 z3="3.772835"/>
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                                 id="a3"
                                 x3="1.96496"
                                 y3="2.750052"
                                 z3="5.875794"/>
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                                 id="a4"
                                 x3="3.98394"
                                 y3="0.793007"
                                 z3="6.437749"/>
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                                 id="a5"
                                 x3="3.813914"
                                 y3="4.284166"
                                 z3="3.996452"/>
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                                 x3="3.048688"
                                 y3="6.891623"
                                 z3="4.990745"/>
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                                 id="a7"
                                 x3="2.251674"
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                                 z3="1.68724"/>
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                                 id="a8"
                                 x3="1.120634"
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                                 id="a9"
                                 x3="2.09617"
                                 y3="7.507603"
                                 z3="2.725606"/>
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                                 id="a10"
                                 x3="4.743469"
                                 y3="6.188132"
                                 z3="2.821515"/>
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                                 id="a11"
                                 x3="6.647257"
                                 y3="5.317844"
                                 z3="4.595304"/>
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                                 id="a12"
                                 x3="4.891081"
                                 y3="3.46282"
                                 z3="1.404645"/>
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                                 id="a13"
                                 x3="2.685206"
                                 y3="10.338829"
                                 z3="2.689515"/>
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                                 id="a14"
                                 x3="0.230674"
                                 y3="9.323762"
                                 z3="1.692575"/>
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                                 x3="10.895607"
                                 y3="0.475066"
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                                 x3="9.605364"
                                 y3="-1.986045"
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                                 x3="9.203574"
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                                 z3="0.0000"/>
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                                 x3="5.780275"
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                                 z3="0.0000"/>
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                                 y3="-1.521043"
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                                 x3="6.230616"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.54341641</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05232278</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">0.00698231</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">0.05232278</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00698231</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30539301</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">0.05554869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.672781"
                                 y3="2.751158"
                                 z3="4.280104"/>
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                                 id="a2"
                                 x3="3.311261"
                                 y3="1.492309"
                                 z3="3.769742"/>
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                                 id="a3"
                                 x3="1.980503"
                                 y3="2.680267"
                                 z3="5.892053"/>
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                                 id="a4"
                                 x3="4.045762"
                                 y3="0.768897"
                                 z3="6.434259"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.791853"
                                 y3="4.244631"
                                 z3="3.99606"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.981031"
                                 y3="6.839431"
                                 z3="4.990328"/>
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                                 id="a7"
                                 x3="2.212693"
                                 y3="5.144461"
                                 z3="1.687047"/>
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                                 id="a8"
                                 x3="1.08679"
                                 y3="4.970834"
                                 z3="4.222551"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.019104"
                                 y3="7.43957"
                                 z3="2.725482"/>
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                                 id="a10"
                                 x3="4.688863"
                                 y3="6.162851"
                                 z3="2.821763"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.607177"
                                 y3="5.323897"
                                 z3="4.59531"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.883124"
                                 y3="3.441044"
                                 z3="1.403994"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.559894"
                                 y3="10.280053"
                                 z3="2.689647"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.123022"
                                 y3="9.223097"
                                 z3="1.692507"/>
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                                 id="a15"
                                 x3="10.941972"
                                 y3="0.55876"
                                 z3="2.597011"/>
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                                 id="a16"
                                 x3="9.70188"
                                 y3="-1.926688"
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                                 id="a17"
                                 x3="9.164246"
                                 y3="5.295314"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="5.754126"
                                 y3="4.529057"
                                 z3="3.332829"/>
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                                 id="a19"
                                 x3="6.660117"
                                 y3="7.705687"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.810279"
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                                 z3="1.546988"/>
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                                 z3="0.0000"/>
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                                 x3="9.539112"
                                 y3="-0.254878"
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                                 x3="7.354668"
                                 y3="3.322433"
                                 z3="2.693191"/>
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                                 id="a24"
                                 x3="4.110594"
                                 y3="-1.530091"
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                                 id="a25"
                                 x3="6.298938"
                                 y3="-2.277553"
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                                 id="a26"
                                 x3="9.87121"
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                                 x3="4.474203"
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                                 x3="3.383757"
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                                 z3="4.686135"/>
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                                 x3="8.387738"
                                 y3="1.988708"
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                                 x3="5.476209"
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                                 id="a35"
                                 x3="4.446181"
                                 y3="-5.107414"
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                                 id="a36"
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                                 z3="0.0000"/>
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                                 id="a37"
                                 x3="8.613253"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.54967295</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05112672</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">0.00788137</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">0.05112672</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00788137</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29997575</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">0.07192657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.278312"/>
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                                 z3="3.753579"/>
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                                 id="a3"
                                 x3="2.007892"
                                 y3="2.586958"
                                 z3="5.903073"/>
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                                 id="a4"
                                 x3="4.134406"
                                 y3="0.744477"
                                 z3="6.422189"/>
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                                 id="a5"
                                 x3="3.770282"
                                 y3="4.196718"
                                 z3="3.995298"/>
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                                 x3="2.893839"
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                                 z3="4.989349"/>
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                                 x3="2.167272"
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                                 x3="1.919546"
                                 y3="7.35045"
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                                 id="a10"
                                 x3="4.620258"
                                 y3="6.133071"
                                 z3="2.821851"/>
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                                 id="a11"
                                 x3="6.558389"
                                 y3="5.33947"
                                 z3="4.595341"/>
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                                 id="a12"
                                 x3="4.880744"
                                 y3="3.416275"
                                 z3="1.403335"/>
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                                 id="a13"
                                 x3="2.391312"
                                 y3="10.203402"
                                 z3="2.690426"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.018896"
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                                 x3="11.015775"
                                 y3="0.688531"
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                                 y3="-1.828974"
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                                 id="a35"
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                        <formula concise="H34Mo36O128"/>
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                        </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">-52.55431049</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07287648</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">0.00905641</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">0.07287648</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00905641</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16134446</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">0.04387163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.697452"
                                 y3="2.781021"
                                 z3="4.279251"/>
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                                 x3="3.368786"
                                 y3="1.533503"
                                 z3="3.710981"/>
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                                 id="a3"
                                 x3="2.003264"
                                 y3="2.633033"
                                 z3="5.872931"/>
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                                 id="a4"
                                 x3="4.104093"
                                 y3="0.780562"
                                 z3="6.37249"/>
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                                 id="a5"
                                 x3="3.787024"
                                 y3="4.256078"
                                 z3="3.996673"/>
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                                 id="a6"
                                 x3="2.923538"
                                 y3="6.841855"
                                 z3="4.989857"/>
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                                 id="a7"
                                 x3="2.184369"
                                 y3="5.14166"
                                 z3="1.686908"/>
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                                 id="a8"
                                 x3="1.07122"
                                 y3="4.93726"
                                 z3="4.226506"/>
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                                 id="a9"
                                 x3="1.955426"
                                 y3="7.429911"
                                 z3="2.725027"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.648961"
                                 y3="6.183325"
                                 z3="2.824276"/>
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                                 id="a11"
                                 x3="6.576831"
                                 y3="5.372329"
                                 z3="4.603037"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.895203"
                                 y3="3.465146"
                                 z3="1.403701"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.446442"
                                 y3="10.279391"
                                 z3="2.691145"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.027198"
                                 y3="9.178676"
                                 z3="1.694561"/>
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                                 id="a15"
                                 x3="11.052042"
                                 y3="0.742683"
                                 z3="2.597071"/>
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                                 x3="9.893014"
                                 y3="-1.771724"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="9.134199"
                                 y3="5.405301"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.74434"
                                 y3="4.567498"
                                 z3="3.332835"/>
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                                 id="a19"
                                 x3="6.585492"
                                 y3="7.76324"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.720893"
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                                 z3="1.547641"/>
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                                 x3="1.864362"
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                                 z3="0.0000"/>
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                                 x3="9.676737"
                                 y3="-0.106129"
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                                 x3="7.373634"
                                 y3="3.393331"
                                 z3="2.696404"/>
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                                 id="a24"
                                 x3="4.215926"
                                 y3="-1.502875"
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                                 id="a25"
                                 x3="6.350204"
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                                 x3="4.38472"
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                                 x3="3.303831"
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                                 z3="4.688185"/>
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                                 id="a33"
                                 x3="8.42572"
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                                 id="a34"
                                 x3="5.427079"
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                                 id="a35"
                                 x3="4.483181"
                                 y3="-5.108729"
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                                 x3="7.458944"
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                                 z3="0.0000"/>
                           <atom elementType="H"
                                 id="a37"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </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">-52.55575198</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10226010</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">0.00823756</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">0.10226010</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00823756</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10243425</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">0.02403662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.691921"
                                 y3="2.761874"
                                 z3="4.283558"/>
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                                 x3="3.333948"
                                 y3="1.486362"
                                 z3="3.753279"/>
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                                 id="a3"
                                 x3="2.01158"
                                 y3="2.616766"
                                 z3="5.915525"/>
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                                 id="a4"
                                 x3="4.128347"
                                 y3="0.773791"
                                 z3="6.397984"/>
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                                 id="a5"
                                 x3="3.773676"
                                 y3="4.22839"
                                 z3="4.00107"/>
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                                 id="a6"
                                 x3="2.900888"
                                 y3="6.812786"
                                 z3="4.99163"/>
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                                 id="a7"
                                 x3="2.164865"
                                 y3="5.106547"
                                 z3="1.691505"/>
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                                 id="a8"
                                 x3="1.05549"
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                                 z3="4.232171"/>
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                                 id="a9"
                                 x3="1.92795"
                                 y3="7.394296"
                                 z3="2.726673"/>
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                                 id="a10"
                                 x3="4.626104"
                                 y3="6.158061"
                                 z3="2.825005"/>
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                                 id="a11"
                                 x3="6.559056"
                                 y3="5.357228"
                                 z3="4.602573"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.884697"
                                 y3="3.440037"
                                 z3="1.404416"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.407791"
                                 y3="10.245749"
                                 z3="2.69082"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.007573"
                                 y3="9.136081"
                                 z3="1.695104"/>
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                                 id="a15"
                                 x3="11.055698"
                                 y3="0.749486"
                                 z3="2.597334"/>
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                                 id="a16"
                                 x3="9.905083"
                                 y3="-1.770203"
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                                 x3="9.113767"
                                 y3="5.400607"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.729022"
                                 y3="4.547414"
                                 z3="3.333871"/>
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                                 x3="6.555008"
                                 y3="7.745588"
                                 z3="0.0000"/>
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                                 x3="1.686909"
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                                 z3="1.547899"/>
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                                 z3="0.0000"/>
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                                 y3="-0.10544"
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                                 x3="7.363334"
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                                 id="a24"
                                 x3="4.244867"
                                 y3="-1.506186"
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                                 id="a25"
                                 x3="6.374177"
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                                 id="a35"
                                 x3="4.48403"
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                                 z3="2.874694"/>
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                        <formula concise="H34Mo36O128"/>
                        <property dictRef="cml:molmass">
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.56335236</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08007937</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">0.00679389</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">0.08007937</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00679389</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16850376</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">0.02646779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.676631"
                                 y3="2.772716"
                                 z3="4.283019"/>
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                                 id="a2"
                                 x3="3.290905"
                                 y3="1.531168"
                                 z3="3.728647"/>
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                                 id="a3"
                                 x3="1.994971"
                                 y3="2.631432"
                                 z3="5.918897"/>
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                                 id="a4"
                                 x3="4.127323"
                                 y3="0.791511"
                                 z3="6.364941"/>
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                                 id="a5"
                                 x3="3.759208"
                                 y3="4.250997"
                                 z3="4.001499"/>
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                                 id="a6"
                                 x3="2.892657"
                                 y3="6.842697"
                                 z3="4.992815"/>
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                                 id="a7"
                                 x3="2.147232"
                                 y3="5.140842"
                                 z3="1.694748"/>
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                                 id="a8"
                                 x3="1.045901"
                                 y3="4.927523"
                                 z3="4.237053"/>
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                                 id="a9"
                                 x3="1.921175"
                                 y3="7.42833"
                                 z3="2.729531"/>
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                                 id="a10"
                                 x3="4.615701"
                                 y3="6.176232"
                                 z3="2.826645"/>
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                                 id="a11"
                                 x3="6.545283"
                                 y3="5.367454"
                                 z3="4.606105"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.869095"
                                 y3="3.457471"
                                 z3="1.404455"/>
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                                 id="a13"
                                 x3="2.413198"
                                 y3="10.277909"
                                 z3="2.690779"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.007618"
                                 y3="9.178838"
                                 z3="1.697064"/>
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                                 id="a15"
                                 x3="11.057059"
                                 y3="0.783272"
                                 z3="2.600013"/>
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                                 x3="9.912894"
                                 y3="-1.739552"
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                           <atom elementType="O"
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                                 x3="9.097724"
                                 y3="5.415393"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.715227"
                                 y3="4.562135"
                                 z3="3.334665"/>
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                                 x3="6.545969"
                                 y3="7.758764"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="1.685025"
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                                 y3="-0.075489"
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                                 y3="3.394836"
                                 z3="2.696023"/>
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                                 x3="4.236057"
                                 y3="-1.481896"
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                                 id="a25"
                                 x3="6.368733"
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                                 id="a32"
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                                 z3="4.689365"/>
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                                 x3="8.403568"
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                                 x3="5.430961"
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                                 id="a35"
                                 x3="4.496649"
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                                 z3="0.0000"/>
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                                 id="a37"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.56684989</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05864736</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">0.00766325</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">0.05864736</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00766325</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11953058</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">0.01615363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.669579"
                                 y3="2.768462"
                                 z3="4.294685"/>
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                                 x3="3.297155"
                                 y3="1.523453"
                                 z3="3.763818"/>
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                                 id="a3"
                                 x3="2.00026"
                                 y3="2.642285"
                                 z3="5.957842"/>
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                                 id="a4"
                                 x3="4.139753"
                                 y3="0.812886"
                                 z3="6.382115"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.754034"
                                 y3="4.250316"
                                 z3="4.010101"/>
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                                 id="a6"
                                 x3="2.887517"
                                 y3="6.84776"
                                 z3="4.994018"/>
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                                 id="a7"
                                 x3="2.136685"
                                 y3="5.139539"
                                 z3="1.70164"/>
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                                 x3="1.042835"
                                 y3="4.927427"
                                 z3="4.246622"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.915766"
                                 y3="7.429307"
                                 z3="2.73232"/>
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                                 id="a10"
                                 x3="4.608626"
                                 y3="6.170226"
                                 z3="2.828351"/>
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                                 x3="6.538849"
                                 y3="5.361085"
                                 z3="4.607887"/>
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                                 x3="4.859589"
                                 y3="3.450238"
                                 z3="1.406306"/>
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                                 id="a13"
                                 x3="2.412146"
                                 y3="10.277798"
                                 z3="2.690018"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.010438"
                                 y3="9.181563"
                                 z3="1.698396"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.052529"
                                 y3="0.784959"
                                 z3="2.600637"/>
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                                 id="a16"
                                 x3="9.904557"
                                 y3="-1.736175"
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                           <atom elementType="O"
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                                 x3="9.087007"
                                 y3="5.405881"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.707456"
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                                 y3="-0.071937"
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                                 y3="-1.464346"
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                                 x3="6.367636"
                                 y3="-2.308827"
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                                 id="a32"
                                 x3="3.255179"
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                                 z3="4.68842"/>
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                                 id="a33"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.57369087</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04354801</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">0.00561728</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">0.04354801</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00561728</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07429605</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">0.02286322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.668827"
                                 y3="2.786112"
                                 z3="4.298736"/>
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                                 id="a2"
                                 x3="3.292659"
                                 y3="1.56127"
                                 z3="3.765061"/>
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                                 id="a3"
                                 x3="2.013223"
                                 y3="2.666678"
                                 z3="5.985294"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.155371"
                                 y3="0.84153"
                                 z3="6.355911"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.754155"
                                 y3="4.27423"
                                 z3="4.016248"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.880391"
                                 y3="6.874913"
                                 z3="4.995971"/>
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                                 id="a7"
                                 x3="2.127522"
                                 y3="5.163799"
                                 z3="1.707532"/>
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                                 id="a8"
                                 x3="1.045968"
                                 y3="4.943692"
                                 z3="4.25647"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.908197"
                                 y3="7.452272"
                                 z3="2.735879"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.602692"
                                 y3="6.190034"
                                 z3="2.830862"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.532295"
                                 y3="5.380654"
                                 z3="4.612542"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.858117"
                                 y3="3.469968"
                                 z3="1.407489"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.401724"
                                 y3="10.299994"
                                 z3="2.689091"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.019546"
                                 y3="9.199709"
                                 z3="1.700316"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.076028"
                                 y3="0.844168"
                                 z3="2.602532"/>
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                                 id="a16"
                                 x3="9.941204"
                                 y3="-1.681738"
                                 z3="1.916981"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.078067"
                                 y3="5.43707"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="5.704245"
                                 y3="4.576005"
                                 z3="3.339427"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.527176"
                                 y3="7.769743"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.672714"
                                 y3="8.892873"
                                 z3="1.550523"/>
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                                 id="a21"
                                 x3="1.815625"
                                 y3="7.609741"
                                 z3="0.0000"/>
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                                 id="a22"
                                 x3="9.714794"
                                 y3="-0.018528"
                                 z3="1.543122"/>
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                                 id="a23"
                                 x3="7.342562"
                                 y3="3.410979"
                                 z3="2.701036"/>
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                                 id="a24"
                                 x3="4.244526"
                                 y3="-1.438715"
                                 z3="7.935409"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="6.366593"
                                 y3="-2.316725"
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                                 x3="9.882622"
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                                 id="a27"
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                                 z3="0.0000"/>
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                                 id="a30"
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                                 id="a31"
                                 x3="4.324501"
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                                 z3="1.62887"/>
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                                 id="a32"
                                 x3="3.238754"
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                                 z3="4.690133"/>
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                                 id="a33"
                                 x3="8.390011"
                                 y3="2.102952"
                                 z3="4.976085"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.43036"
                                 y3="3.906259"
                                 z3="6.249009"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.49043"
                                 y3="-5.13721"
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                                 id="a36"
                                 x3="7.421522"
                                 y3="3.660371"
                                 z3="0.0000"/>
                           <atom elementType="H"
                                 id="a37"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.58019166</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03439420</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">0.00502525</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">0.03439420</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00502525</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18813382</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">0.05971435</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.688729"
                                 y3="2.822636"
                                 z3="4.298521"/>
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                                 id="a2"
                                 x3="3.350023"
                                 y3="1.594092"
                                 z3="3.689647"/>
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                                 id="a3"
                                 x3="2.031797"
                                 y3="2.628202"
                                 z3="5.951907"/>
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                                 id="a4"
                                 x3="4.214393"
                                 y3="0.873027"
                                 z3="6.254331"/>
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                                 id="a5"
                                 x3="3.755862"
                                 y3="4.298996"
                                 z3="4.010149"/>
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                                 id="a6"
                                 x3="2.8340"
                                 y3="6.891237"
                                 z3="4.995121"/>
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                                 id="a7"
                                 x3="2.109022"
                                 y3="5.184114"
                                 z3="1.701864"/>
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                                 id="a8"
                                 x3="1.047209"
                                 y3="4.921094"
                                 z3="4.254041"/>
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                                 id="a9"
                                 x3="1.86195"
                                 y3="7.462102"
                                 z3="2.739351"/>
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                                 id="a10"
                                 x3="4.574576"
                                 y3="6.220486"
                                 z3="2.832211"/>
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                                 id="a11"
                                 x3="6.507248"
                                 y3="5.4305"
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                                 id="a12"
                                 x3="4.872569"
                                 y3="3.502677"
                                 z3="1.407347"/>
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                                 id="a13"
                                 x3="2.325489"
                                 y3="10.315307"
                                 z3="2.688321"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.082982"
                                 y3="9.186433"
                                 z3="1.703952"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.165759"
                                 y3="1.029744"
                                 z3="2.607689"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="10.084884"
                                 y3="-1.517067"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="9.05428"
                                 y3="5.54089"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.699154"
                                 y3="4.619964"
                                 z3="3.34062"/>
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                                 x3="6.47344"
                                 y3="7.825042"
                                 z3="0.0000"/>
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                                 x3="9.829008"
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                                 x3="7.362277"
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                                 z3="2.705787"/>
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                                 id="a24"
                                 x3="4.296579"
                                 y3="-1.392489"
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                                 x3="6.408286"
                                 y3="-2.339878"
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                                 x3="9.911783"
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                                 x3="5.480806"
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                                 x3="5.394275"
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                                 x3="4.256767"
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                                 id="a32"
                                 x3="3.161245"
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                                 z3="4.696144"/>
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                                 x3="8.398732"
                                 y3="2.180988"
                                 z3="5.007107"/>
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.58979544</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05336343</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">0.00586186</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">0.05336343</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00586186</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27000394</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">0.02302356</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.686776"
                                 y3="2.828023"
                                 z3="4.300851"/>
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                                 id="a2"
                                 x3="3.351424"
                                 y3="1.60701"
                                 z3="3.687608"/>
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                                 id="a3"
                                 x3="2.029185"
                                 y3="2.648039"
                                 z3="5.950805"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.205204"
                                 y3="0.890227"
                                 z3="6.249466"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.760375"
                                 y3="4.311539"
                                 z3="4.009241"/>
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                                 id="a6"
                                 x3="2.845992"
                                 y3="6.906412"
                                 z3="4.99514"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.116605"
                                 y3="5.203284"
                                 z3="1.700829"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.055034"
                                 y3="4.940204"
                                 z3="4.25209"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.877312"
                                 y3="7.481442"
                                 z3="2.739631"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.585596"
                                 y3="6.229189"
                                 z3="2.831737"/>
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                                 id="a11"
                                 x3="6.515563"
                                 y3="5.432426"
                                 z3="4.622749"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.872929"
                                 y3="3.509861"
                                 z3="1.407833"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.352729"
                                 y3="10.332731"
                                 z3="2.68836"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.059668"
                                 y3="9.213488"
                                 z3="1.703641"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.15172"
                                 y3="1.008704"
                                 z3="2.608009"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="10.059995"
                                 y3="-1.534712"
                                 z3="1.921997"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.063151"
                                 y3="5.531077"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.704514"
                                 y3="4.624874"
                                 z3="3.340762"/>
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                                 id="a19"
                                 x3="6.490839"
                                 y3="7.826458"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.634639"
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                                 z3="1.552243"/>
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                                 x3="1.785986"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="9.812315"
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                                 id="a23"
                                 x3="7.361949"
                                 y3="3.480769"
                                 z3="2.70486"/>
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                                 id="a24"
                                 x3="4.267864"
                                 y3="-1.379871"
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                           <atom elementType="O"
                                 id="a25"
                                 x3="6.386193"
                                 y3="-2.337806"
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                                 id="a26"
                                 x3="9.912168"
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                                 id="a27"
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                                 x3="5.485422"
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                                 id="a30"
                                 x3="5.372399"
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                                 x3="4.276743"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="3.174983"
                                 y3="7.780299"
                                 z3="4.697651"/>
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                                 id="a33"
                                 x3="8.393616"
                                 y3="2.174303"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.58682432</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05256890</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">0.00606949</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">0.05256890</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00606949</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07618925</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">0.00761632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.684003"
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                                 z3="4.302531"/>
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                                 x3="3.34896"
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                                 z3="3.683132"/>
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                                 id="a3"
                                 x3="2.02276"
                                 y3="2.647796"
                                 z3="5.948699"/>
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                                 id="a4"
                                 x3="4.205287"
                                 y3="0.885312"
                                 z3="6.252338"/>
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                                 id="a5"
                                 x3="3.759846"
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                                 z3="4.010356"/>
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                                 x3="2.84806"
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                                 x3="2.117052"
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                                 id="a8"
                                 x3="1.055048"
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                                 z3="4.252872"/>
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                                 id="a9"
                                 x3="1.877945"
                                 y3="7.478038"
                                 z3="2.74005"/>
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                                 x3="4.585106"
                                 y3="6.227207"
                                 z3="2.831937"/>
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                                 x3="4.871129"
                                 y3="3.507675"
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                                 x3="2.352145"
                                 y3="10.32979"
                                 z3="2.688561"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.059428"
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                                 x3="11.146764"
                                 y3="1.003351"
                                 z3="2.607697"/>
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                                 id="a16"
                                 x3="10.047631"
                                 y3="-1.536871"
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                           <atom elementType="O"
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                           <atom elementType="Mo"
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                                 x3="5.703091"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.59738893</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04708426</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">0.00490738</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">0.04708426</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00490738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17166854</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">0.01995098</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="O"
                                 id="a1"
                                 x3="5.70315"
                                 y3="2.827431"
                                 z3="4.307686"/>
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                                 id="a2"
                                 x3="3.412698"
                                 y3="1.597946"
                                 z3="3.653943"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.034724"
                                 y3="2.608524"
                                 z3="5.918496"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.22559"
                                 y3="0.865233"
                                 z3="6.244698"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.772202"
                                 y3="4.292038"
                                 z3="4.011628"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.839756"
                                 y3="6.875761"
                                 z3="4.998959"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.122707"
                                 y3="5.164449"
                                 z3="1.702599"/>
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                                 id="a8"
                                 x3="1.064676"
                                 y3="4.896487"
                                 z3="4.254284"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.863459"
                                 y3="7.439991"
                                 z3="2.74163"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.579988"
                                 y3="6.215374"
                                 z3="2.832784"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.516157"
                                 y3="5.435518"
                                 z3="4.623797"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.887434"
                                 y3="3.500125"
                                 z3="1.408567"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.309992"
                                 y3="10.295565"
                                 z3="2.688736"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.089097"
                                 y3="9.151104"
                                 z3="1.702457"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="11.175187"
                                 y3="1.041218"
                                 z3="2.607004"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="10.080343"
                                 y3="-1.502192"
                                 z3="1.916737"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.061702"
                                 y3="5.549157"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="5.710583"
                                 y3="4.619911"
                                 z3="3.344068"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.473257"
                                 y3="7.825247"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.608069"
                                 y3="8.875755"
                                 z3="1.55184"/>
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                                 id="a21"
                                 x3="1.770852"
                                 y3="7.592537"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="9.832383"
                                 y3="0.157554"
                                 z3="1.543681"/>
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                                 id="a23"
                                 x3="7.376881"
                                 y3="3.489798"
                                 z3="2.712677"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.281864"
                                 y3="-1.413702"
                                 z3="7.830437"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="6.428664"
                                 y3="-2.350623"
                                 z3="6.276598"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="9.92258"
                                 y3="3.442541"
                                 z3="1.703976"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="5.617554"
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                           <atom elementType="Mo"
                                 id="a28"
                                 x3="5.49209"
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                                 z3="0.0000"/>
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                                 id="a29"
                                 x3="8.624171"
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                                 id="a30"
                                 x3="5.399976"
                                 y3="-0.741187"
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                                 id="a31"
                                 x3="4.250624"
                                 y3="8.651547"
                                 z3="1.627305"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.158961"
                                 y3="7.754299"
                                 z3="4.70472"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="8.405558"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.60662082</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03605380</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">0.00463144</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">0.03605380</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00463144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29128743</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">0.02526756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.701958"
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                                 z3="4.307299"/>
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                                 id="a2"
                                 x3="3.413123"
                                 y3="1.585516"
                                 z3="3.652422"/>
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                                 id="a3"
                                 x3="2.028326"
                                 y3="2.608259"
                                 z3="5.906616"/>
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                                 id="a4"
                                 x3="4.214557"
                                 y3="0.860727"
                                 z3="6.256242"/>
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                                 id="a5"
                                 x3="3.774794"
                                 y3="4.283957"
                                 z3="4.009606"/>
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                                 id="a6"
                                 x3="2.84888"
                                 y3="6.866973"
                                 z3="4.998594"/>
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                                 id="a7"
                                 x3="2.130871"
                                 y3="5.158101"
                                 z3="1.699892"/>
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                                 x3="1.067649"
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                                 z3="4.24991"/>
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                                 id="a9"
                                 x3="1.873273"
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                                 z3="2.740475"/>
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                                 id="a10"
                                 x3="4.587194"
                                 y3="6.207212"
                                 z3="2.831845"/>
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                                 id="a11"
                                 x3="6.52245"
                                 y3="5.42523"
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                                 id="a12"
                                 x3="4.888813"
                                 y3="3.491716"
                                 z3="1.408172"/>
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                                 id="a13"
                                 x3="2.324981"
                                 y3="10.289492"
                                 z3="2.689099"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.075786"
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                                 id="a15"
                                 x3="11.163024"
                                 y3="1.006579"
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                                 x3="10.055502"
                                 y3="-1.532116"
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                                 x3="9.069495"
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                           <atom elementType="Mo"
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                                 x3="5.714357"
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                                 z3="0.0000"/>
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.60984442</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02802427</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">0.00367906</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">0.02802427</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00367906</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30002798</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">0.03267610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.701754"
                                 y3="2.79029"
                                 z3="4.305004"/>
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                                 id="a2"
                                 x3="3.424612"
                                 y3="1.530695"
                                 z3="3.606212"/>
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                                 id="a3"
                                 x3="2.006982"
                                 y3="2.582116"
                                 z3="5.836138"/>
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                                 id="a4"
                                 x3="4.193398"
                                 y3="0.859059"
                                 z3="6.249167"/>
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                                 id="a5"
                                 x3="3.781668"
                                 y3="4.254032"
                                 z3="3.99656"/>
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                                 id="a6"
                                 x3="2.862014"
                                 y3="6.831053"
                                 z3="4.996495"/>
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                                 id="a7"
                                 x3="2.150678"
                                 y3="5.139075"
                                 z3="1.684825"/>
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                                 z3="4.228401"/>
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                                 x3="1.888311"
                                 y3="7.411652"
                                 z3="2.737396"/>
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                                 id="a10"
                                 x3="4.599322"
                                 y3="6.180109"
                                 z3="2.828691"/>
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                                 id="a11"
                                 x3="6.529917"
                                 y3="5.398093"
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                                 id="a12"
                                 x3="4.899471"
                                 y3="3.464437"
                                 z3="1.40614"/>
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                                 id="a13"
                                 x3="2.350144"
                                 y3="10.268089"
                                 z3="2.690754"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.052738"
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                                 id="a15"
                                 x3="11.167856"
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                                 y3="-1.565481"
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                                 x3="9.085558"
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                           <atom elementType="Mo"
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                                 z3="0.0000"/>
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                                 x3="1.642686"
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                                 id="a36"
                                 x3="7.458857"
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                        <formula concise="H34Mo36O128"/>
                        <property dictRef="cml:molmass">
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.61700376</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03651433</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">0.00380495</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">0.03651433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00380495</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29909702</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">0.04049524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="3.538431"/>
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                                 z3="5.753468"/>
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                                 x3="4.212872"
                                 y3="0.838533"
                                 z3="6.190679"/>
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                                 id="a5"
                                 x3="3.79705"
                                 y3="4.244879"
                                 z3="3.986784"/>
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                                 x3="2.847893"
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                                 z3="4.995076"/>
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                                 x3="2.155466"
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                                 z3="1.678569"/>
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                                 x3="2.299813"
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                                 x3="-0.090818"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62075736</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03842574</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">0.00384874</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">0.03842574</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00384874</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.28823987</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">0.05661815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.693492"
                                 y3="2.783278"
                                 z3="4.309908"/>
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                                 id="a2"
                                 x3="3.402685"
                                 y3="1.527337"
                                 z3="3.591122"/>
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                                 id="a3"
                                 x3="1.986107"
                                 y3="2.621789"
                                 z3="5.797294"/>
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                                 id="a4"
                                 x3="4.148811"
                                 y3="0.882445"
                                 z3="6.240671"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.793432"
                                 y3="4.263732"
                                 z3="3.999359"/>
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                                 id="a6"
                                 x3="2.910477"
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                                 z3="5.001456"/>
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                                 id="a7"
                                 x3="2.16885"
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                                 id="a8"
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                                 id="a9"
                                 x3="1.92934"
                                 y3="7.442941"
                                 z3="2.740641"/>
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                                 id="a10"
                                 x3="4.626849"
                                 y3="6.183452"
                                 z3="2.831234"/>
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                                 id="a11"
                                 x3="6.546651"
                                 y3="5.386033"
                                 z3="4.626678"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.9090"
                                 y3="3.465766"
                                 z3="1.407793"/>
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                                 id="a13"
                                 x3="2.417826"
                                 y3="10.294042"
                                 z3="2.69251"/>
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                                 id="a14"
                                 x3="0.006362"
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                                 z3="1.697424"/>
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                                 x3="11.180625"
                                 y3="0.935932"
                                 z3="2.60125"/>
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                                 x3="9.988828"
                                 y3="-1.568121"
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                           <atom elementType="O"
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                                 x3="9.108245"
                                 y3="5.470002"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.737334"
                                 y3="4.576602"
                                 z3="3.346284"/>
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                                 x3="6.5461"
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                                 z3="0.0000"/>
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                                 x3="1.698706"
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                                 y3="-1.440577"
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                                 x3="6.398803"
                                 y3="-2.31604"
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                                 x3="3.246097"
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                                 x3="8.385071"
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                                 x3="5.363743"
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                                 id="a35"
                                 x3="4.478991"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.61893324</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07833066</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">0.00705204</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">0.07833066</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00705204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05975466</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">0.00869810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="4.303699"/>
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                                 z3="3.570528"/>
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                                 z3="5.771427"/>
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                                 x3="4.160837"
                                 y3="0.876506"
                                 z3="6.228849"/>
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                                 x3="3.797108"
                                 y3="4.259509"
                                 z3="3.991911"/>
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                                 x3="2.905426"
                                 y3="6.843524"
                                 z3="4.996585"/>
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                                 z3="4.218483"/>
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                                 x3="1.924863"
                                 y3="7.435922"
                                 z3="2.737501"/>
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                                 id="a10"
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                                 x3="2.407979"
                                 y3="10.287712"
                                 z3="2.692475"/>
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                                 x3="-0.000948"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62439121</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02935655</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">0.00345129</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">0.02935655</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00345129</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09444072</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">0.01315469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="5.758084"/>
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                                 x3="4.17116"
                                 y3="0.869805"
                                 z3="6.218946"/>
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                                 x3="3.794817"
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                                 z3="3.989867"/>
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                                 x3="-0.018704"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62593080</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02194291</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">0.00254100</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">0.02194291</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00254100</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03579535</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">0.00946166</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62712640</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01766829</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">0.00173106</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">0.01766829</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173106</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09560752</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">0.00917641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 z3="3.535813"/>
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                                 x3="1.980992"
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                                 z3="5.708004"/>
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                                 x3="4.165563"
                                 y3="0.868011"
                                 z3="6.193984"/>
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                                 id="a5"
                                 x3="3.787281"
                                 y3="4.264231"
                                 z3="3.981123"/>
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                                 id="a6"
                                 x3="2.89862"
                                 y3="6.852621"
                                 z3="4.99497"/>
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                                 id="a7"
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                                 z3="4.213628"/>
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                                 x3="1.912542"
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                                 z3="2.739324"/>
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                                 id="a10"
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                                 x3="2.396953"
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                                 x3="-0.011272"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="5.679744"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62787614</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00712918</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">0.00105938</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">0.00712918</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105938</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03282563</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">0.00868983</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
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                                 z3="4.284253"/>
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                                 x3="3.48595"
                                 y3="1.523193"
                                 z3="3.513493"/>
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                                 id="a3"
                                 x3="1.97937"
                                 y3="2.548114"
                                 z3="5.675186"/>
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                                 id="a4"
                                 x3="4.166542"
                                 y3="0.861612"
                                 z3="6.1765"/>
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                                 id="a5"
                                 x3="3.787487"
                                 y3="4.264328"
                                 z3="3.974706"/>
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                                 x3="2.901662"
                                 y3="6.853247"
                                 z3="4.994392"/>
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                                 x3="2.167311"
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                                 x3="1.911882"
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                                 z3="2.739817"/>
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                                 id="a10"
                                 x3="4.619966"
                                 y3="6.203138"
                                 z3="2.829169"/>
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                                 id="a11"
                                 x3="6.529634"
                                 y3="5.404322"
                                 z3="4.635227"/>
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                                 id="a12"
                                 x3="4.921671"
                                 y3="3.491298"
                                 z3="1.40461"/>
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                                 id="a13"
                                 x3="2.395677"
                                 y3="10.304864"
                                 z3="2.693668"/>
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                                 id="a14"
                                 x3="-0.011429"
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                                 x3="11.248732"
                                 y3="1.022901"
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                                 x3="10.072075"
                                 y3="-1.48802"
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                                 x3="9.11013"
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                           <atom elementType="Mo"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62859278</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00412729</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">0.00084477</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">0.00412729</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084477</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02943066</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">0.00887589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.70726"
                                 y3="2.80059"
                                 z3="4.276025"/>
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                                 id="a2"
                                 x3="3.49585"
                                 y3="1.524095"
                                 z3="3.493019"/>
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                                 id="a3"
                                 x3="1.980628"
                                 y3="2.537063"
                                 z3="5.645774"/>
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                                 id="a4"
                                 x3="4.17041"
                                 y3="0.855483"
                                 z3="6.159125"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.788133"
                                 y3="4.264644"
                                 z3="3.968713"/>
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                                 id="a6"
                                 x3="2.904872"
                                 y3="6.854013"
                                 z3="4.994126"/>
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                                 id="a7"
                                 x3="2.168092"
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                                 z3="1.672399"/>
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                                 x3="1.087727"
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                                 z3="4.210782"/>
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                                 id="a9"
                                 x3="1.910495"
                                 y3="7.45734"
                                 z3="2.740591"/>
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                                 id="a10"
                                 x3="4.620916"
                                 y3="6.208157"
                                 z3="2.829105"/>
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                                 id="a11"
                                 x3="6.527432"
                                 y3="5.407526"
                                 z3="4.637521"/>
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                                 id="a12"
                                 x3="4.926386"
                                 y3="3.497928"
                                 z3="1.403675"/>
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                                 id="a13"
                                 x3="2.392363"
                                 y3="10.307874"
                                 z3="2.6939"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.012958"
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                                 id="a15"
                                 x3="11.267332"
                                 y3="1.044723"
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                                 x3="10.095399"
                                 y3="-1.467512"
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                                 x3="9.11288"
                                 y3="5.539884"
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                           <atom elementType="Mo"
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                                 x3="5.739769"
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                                 z3="0.0000"/>
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                                 y3="-1.460582"
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                                 x3="6.442605"
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                                 id="a32"
                                 x3="3.253401"
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                                 x3="8.386886"
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                                 x3="5.303869"
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                                 id="a35"
                                 x3="4.518553"
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                                 id="a36"
                                 x3="7.48445"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62885292</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00435807</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">0.00086558</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">0.00435807</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086558</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02927641</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">0.00895606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.709698"
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                                 z3="4.267619"/>
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                                 x3="3.505664"
                                 y3="1.525533"
                                 z3="3.473162"/>
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                                 id="a3"
                                 x3="1.98296"
                                 y3="2.526483"
                                 z3="5.617487"/>
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                                 id="a4"
                                 x3="4.175299"
                                 y3="0.849547"
                                 z3="6.141723"/>
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                                 id="a5"
                                 x3="3.788934"
                                 y3="4.265095"
                                 z3="3.962851"/>
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                                 id="a6"
                                 x3="2.908177"
                                 y3="6.854894"
                                 z3="4.993958"/>
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                                 id="a7"
                                 x3="2.168781"
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                                 z3="1.671235"/>
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                                 id="a9"
                                 x3="1.908907"
                                 y3="7.460057"
                                 z3="2.741466"/>
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                                 id="a10"
                                 x3="4.621814"
                                 y3="6.213342"
                                 z3="2.829072"/>
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                                 id="a11"
                                 x3="6.525257"
                                 y3="5.410922"
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                                 id="a12"
                                 x3="4.931194"
                                 y3="3.504797"
                                 z3="1.402747"/>
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                                 id="a13"
                                 x3="2.388463"
                                 y3="10.310824"
                                 z3="2.694107"/>
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                                 id="a14"
                                 x3="-0.014862"
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                                 x3="11.286074"
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                                 x3="10.119456"
                                 y3="-1.446482"
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                                 id="a35"
                                 x3="4.526452"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62890322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00706923</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">0.00105808</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">0.00706923</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105808</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03172194</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">0.00983797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.714193"
                                 y3="2.805829"
                                 z3="4.259195"/>
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                                 id="a2"
                                 x3="3.517935"
                                 y3="1.52623"
                                 z3="3.45951"/>
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                                 id="a3"
                                 x3="1.992115"
                                 y3="2.514208"
                                 z3="5.599344"/>
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                                 id="a4"
                                 x3="4.188639"
                                 y3="0.842478"
                                 z3="6.127266"/>
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                                 id="a5"
                                 x3="3.79043"
                                 y3="4.263557"
                                 z3="3.958702"/>
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                                 id="a6"
                                 x3="2.909052"
                                 y3="6.852793"
                                 z3="4.994554"/>
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                                 id="a7"
                                 x3="2.167909"
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                                 x3="1.089587"
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                                 z3="4.213415"/>
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                                 id="a9"
                                 x3="1.902868"
                                 y3="7.456861"
                                 z3="2.742804"/>
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                                 id="a10"
                                 x3="4.62018"
                                 y3="6.217122"
                                 z3="2.829325"/>
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                                 id="a11"
                                 x3="6.522239"
                                 y3="5.415459"
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                                 id="a12"
                                 x3="4.936754"
                                 y3="3.510884"
                                 z3="1.40199"/>
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                                 id="a13"
                                 x3="2.374838"
                                 y3="10.308752"
                                 z3="2.694155"/>
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                                 id="a14"
                                 x3="-0.02429"
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                                 x3="11.307585"
                                 y3="1.096595"
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                                 x3="10.151174"
                                 y3="-1.420748"
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                                 x3="9.116499"
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                           <atom elementType="Mo"
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                                 x3="5.743546"
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                                 id="a20"
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                                 x3="6.468417"
                                 y3="-2.297789"
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                                 id="a35"
                                 x3="4.534366"
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                                 x3="7.493683"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62908112</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518909</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">0.00100283</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">0.00518909</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00100283</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04080024</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">0.01169103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.720915"
                                 y3="2.806809"
                                 z3="4.250848"/>
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                                 id="a2"
                                 x3="3.531902"
                                 y3="1.524198"
                                 z3="3.452936"/>
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                                 id="a3"
                                 x3="2.008632"
                                 y3="2.500565"
                                 z3="5.592897"/>
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                                 id="a4"
                                 x3="4.210755"
                                 y3="0.83381"
                                 z3="6.117154"/>
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                                 id="a5"
                                 x3="3.792841"
                                 y3="4.258226"
                                 z3="3.956453"/>
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                                 id="a6"
                                 x3="2.907296"
                                 y3="6.84571"
                                 z3="4.995928"/>
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                                 id="a7"
                                 x3="2.165637"
                                 y3="5.180748"
                                 z3="1.67539"/>
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                                 id="a8"
                                 x3="1.090256"
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                                 id="a9"
                                 x3="1.891979"
                                 y3="7.445388"
                                 z3="2.744511"/>
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                                 id="a10"
                                 x3="4.615825"
                                 y3="6.217251"
                                 z3="2.829817"/>
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                                 id="a11"
                                 x3="6.518393"
                                 y3="5.419259"
                                 z3="4.643723"/>
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                                 id="a12"
                                 x3="4.943265"
                                 y3="3.514046"
                                 z3="1.401428"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.350744"
                                 y3="10.299379"
                                 z3="2.694044"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.041934"
                                 y3="9.164452"
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                                 id="a15"
                                 x3="11.332321"
                                 y3="1.131955"
                                 z3="2.61795"/>
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                                 id="a16"
                                 x3="10.191965"
                                 y3="-1.391072"
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                                 id="a17"
                                 x3="9.115357"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.745003"
                                 y3="4.622338"
                                 z3="3.332699"/>
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                                 id="a19"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
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                                 id="a22"
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                                 id="a23"
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                                 y3="-1.484172"
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                                 x3="6.491489"
                                 y3="-2.299829"
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                                 id="a32"
                                 x3="3.270146"
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                                 x3="8.393146"
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                                 id="a34"
                                 x3="5.305805"
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                                 id="a35"
                                 x3="4.544129"
                                 y3="-5.081497"
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                           <atom elementType="O"
                                 id="a36"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62938293</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00523829</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">0.00094584</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">0.00523829</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094584</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05883663</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">0.01738189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.733012"
                                 y3="2.803539"
                                 z3="4.244279"/>
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                                 id="a2"
                                 x3="3.549498"
                                 y3="1.514486"
                                 z3="3.462582"/>
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                                 id="a3"
                                 x3="2.04088"
                                 y3="2.485254"
                                 z3="5.613072"/>
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                                 id="a4"
                                 x3="4.250427"
                                 y3="0.822884"
                                 z3="6.118168"/>
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                                 id="a5"
                                 x3="3.797872"
                                 y3="4.24455"
                                 z3="3.958312"/>
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                                 id="a6"
                                 x3="2.897304"
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                                 z3="4.997838"/>
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                                 id="a7"
                                 x3="2.162192"
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                                 x3="1.090722"
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                                 z3="4.230887"/>
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                                 id="a9"
                                 x3="1.871165"
                                 y3="7.41522"
                                 z3="2.746123"/>
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                                 id="a10"
                                 x3="4.605929"
                                 y3="6.208174"
                                 z3="2.830415"/>
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                                 id="a11"
                                 x3="6.513248"
                                 y3="5.421009"
                                 z3="4.644818"/>
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                                 id="a12"
                                 x3="4.952664"
                                 y3="3.509129"
                                 z3="1.401413"/>
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                                 id="a13"
                                 x3="2.305812"
                                 y3="10.273656"
                                 z3="2.693574"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.076428"
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                                 x3="11.362778"
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                                 id="a16"
                                 x3="10.250801"
                                 y3="-1.354358"
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                                 x3="9.110113"
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                           <atom elementType="Mo"
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                                 x3="5.746278"
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                                 id="a20"
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                                 y3="-1.496542"
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                                 y3="-2.306078"
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                                 x3="3.26423"
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                                 x3="5.327375"
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                                 id="a35"
                                 x3="4.555561"
                                 y3="-5.066654"
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                                 id="a36"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62976639</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415484</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">0.00083294</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">0.00415484</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083294</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06359730</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">0.01865043</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.745514"
                                 y3="2.800607"
                                 z3="4.237517"/>
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                                 x3="3.570751"
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                                 z3="3.467633"/>
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                                 id="a3"
                                 x3="2.070187"
                                 y3="2.466181"
                                 z3="5.625733"/>
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                                 id="a4"
                                 x3="4.28739"
                                 y3="0.810718"
                                 z3="6.115236"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.802504"
                                 y3="4.230855"
                                 z3="3.959079"/>
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                                 id="a6"
                                 x3="2.885839"
                                 y3="6.807362"
                                 z3="4.999241"/>
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                                 id="a7"
                                 x3="2.158339"
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                                 z3="1.686228"/>
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                                 id="a8"
                                 x3="1.09072"
                                 y3="4.854182"
                                 z3="4.240017"/>
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                                 id="a9"
                                 x3="1.849565"
                                 y3="7.385293"
                                 z3="2.747324"/>
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                                 id="a10"
                                 x3="4.595229"
                                 y3="6.199264"
                                 z3="2.830819"/>
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                                 id="a11"
                                 x3="6.507108"
                                 y3="5.423294"
                                 z3="4.646224"/>
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                                 id="a12"
                                 x3="4.962495"
                                 y3="3.504532"
                                 z3="1.40123"/>
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                                 id="a13"
                                 x3="2.260463"
                                 y3="10.247851"
                                 z3="2.693178"/>
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                                 id="a14"
                                 x3="-0.111707"
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                                 z3="1.689253"/>
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                                 x3="11.396651"
                                 y3="1.231714"
                                 z3="2.630365"/>
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                                 x3="10.314325"
                                 y3="-1.310528"
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                                 x3="9.10366"
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                           <atom elementType="Mo"
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                                 x3="5.747236"
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                                 y3="-1.509921"
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                                 x3="6.566112"
                                 y3="-2.312051"
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                                 id="a32"
                                 x3="3.255495"
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                                 id="a34"
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                                 id="a35"
                                 x3="4.5689"
                                 y3="-5.050587"
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                           <atom elementType="O"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62988266</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00430732</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">0.00086600</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">0.00430732</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086600</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07455782</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">0.02169570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.760266"
                                 y3="2.795713"
                                 z3="4.231185"/>
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                                 x3="3.59595"
                                 y3="1.483662"
                                 z3="3.474086"/>
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                                 id="a3"
                                 x3="2.102313"
                                 y3="2.442804"
                                 z3="5.640525"/>
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                                 id="a4"
                                 x3="4.32784"
                                 y3="0.795702"
                                 z3="6.113411"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.80782"
                                 y3="4.213362"
                                 z3="3.960437"/>
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                                 id="a6"
                                 x3="2.870915"
                                 y3="6.782476"
                                 z3="5.000523"/>
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                                 id="a7"
                                 x3="2.153969"
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                                 z3="1.690877"/>
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                                 x3="1.090335"
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                                 z3="4.249131"/>
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                                 id="a9"
                                 x3="1.824229"
                                 y3="7.348171"
                                 z3="2.748169"/>
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                                 id="a10"
                                 x3="4.582141"
                                 y3="6.186393"
                                 z3="2.831088"/>
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                                 id="a11"
                                 x3="6.499819"
                                 y3="5.424483"
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                                 id="a12"
                                 x3="4.973906"
                                 y3="3.496529"
                                 z3="1.401092"/>
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                                 x3="2.207976"
                                 y3="10.21532"
                                 z3="2.692733"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.15304"
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                                 x3="11.435315"
                                 y3="1.294989"
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                                 x3="10.388881"
                                 y3="-1.257674"
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                                 x3="9.094649"
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                           <atom elementType="Mo"
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                                 y3="-1.526875"
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                                 id="a25"
                                 x3="6.609505"
                                 y3="-2.318883"
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                                 id="a32"
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                                 x3="5.362321"
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                                 id="a35"
                                 x3="4.584577"
                                 y3="-5.030562"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62973656</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00438926</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">0.00092591</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">0.00438926</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092591</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06065768</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">0.01964536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.228301"/>
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                                 x3="3.613914"
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                                 z3="3.489149"/>
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                                 id="a3"
                                 x3="2.131296"
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                                 z3="5.665026"/>
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                                 id="a4"
                                 x3="4.361464"
                                 y3="0.781058"
                                 z3="6.121557"/>
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                                 x3="3.81247"
                                 y3="4.192892"
                                 z3="3.964398"/>
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                                 x3="2.856795"
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                                 z3="5.00126"/>
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                                 id="a7"
                                 x3="2.150028"
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                                 z3="2.748046"/>
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                                 x3="4.569748"
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                                 z3="2.830992"/>
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                                 x3="6.493672"
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                                 id="a12"
                                 x3="4.983024"
                                 y3="3.48125"
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                                 x3="2.162509"
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                                 z3="2.692281"/>
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                                 id="a14"
                                 x3="-0.190091"
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                                 x3="10.449533"
                                 y3="-1.214938"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62959144</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00402367</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">0.00094015</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">0.00402367</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07643013</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">0.01197636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.773812"
                                 y3="2.771464"
                                 z3="4.231591"/>
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                                 x3="3.613596"
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                                 z3="3.506274"/>
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                                 id="a3"
                                 x3="2.140328"
                                 y3="2.419954"
                                 z3="5.689049"/>
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                                 id="a4"
                                 x3="4.368091"
                                 y3="0.772599"
                                 z3="6.137777"/>
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                                 id="a5"
                                 x3="3.813064"
                                 y3="4.178124"
                                 z3="3.97029"/>
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                                 x3="2.850303"
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                                 z3="5.000599"/>
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                                 x3="2.147059"
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                                 z3="1.699729"/>
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                                 x3="1.08658"
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                                 z3="4.26412"/>
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                                 id="a9"
                                 x3="1.792706"
                                 y3="7.283873"
                                 z3="2.746552"/>
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                                 id="a10"
                                 x3="4.563353"
                                 y3="6.147983"
                                 z3="2.830276"/>
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                                 id="a11"
                                 x3="6.491085"
                                 y3="5.406449"
                                 z3="4.647725"/>
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                                 id="a12"
                                 x3="4.984364"
                                 y3="3.462854"
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                                 id="a13"
                                 x3="2.147998"
                                 y3="10.156342"
                                 z3="2.691892"/>
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                                 id="a14"
                                 x3="-0.204414"
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                                 x3="11.472716"
                                 y3="1.355399"
                                 z3="2.6475"/>
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                                 x3="10.466654"
                                 y3="-1.202812"
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                                 x3="9.078946"
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                           <atom elementType="Mo"
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                                 y3="-1.565148"
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                                 x3="6.669133"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62968725</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00439313</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">0.00092978</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">0.00439313</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092978</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03728160</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">0.01259642</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.763661"
                                 y3="2.757551"
                                 z3="4.239854"/>
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                                 x3="3.595314"
                                 y3="1.422765"
                                 z3="3.519637"/>
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                                 id="a3"
                                 x3="2.124488"
                                 y3="2.429481"
                                 z3="5.700933"/>
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                                 id="a4"
                                 x3="4.342959"
                                 y3="0.770966"
                                 z3="6.157609"/>
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                                 id="a5"
                                 x3="3.807989"
                                 y3="4.171913"
                                 z3="3.976607"/>
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                                 id="a6"
                                 x3="2.853291"
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                                 z3="4.998205"/>
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                                 id="a7"
                                 x3="2.144028"
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                                 z3="4.264616"/>
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                                 id="a9"
                                 x3="1.799373"
                                 y3="7.281763"
                                 z3="2.743763"/>
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                                 id="a10"
                                 x3="4.563833"
                                 y3="6.133055"
                                 z3="2.828789"/>
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                                 id="a11"
                                 x3="6.491728"
                                 y3="5.389281"
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                                 id="a12"
                                 x3="4.976511"
                                 y3="3.444918"
                                 z3="1.403086"/>
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                                 id="a13"
                                 x3="2.170111"
                                 y3="10.152738"
                                 z3="2.691751"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.191413"
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                                 x3="11.456837"
                                 y3="1.326582"
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                                 x3="10.438785"
                                 y3="-1.221219"
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                                 x3="9.076863"
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                                 y3="-1.58152"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62999031</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374335</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">0.00086553</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">0.00374335</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00086553</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02735845</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">0.00713222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.764646"
                                 y3="2.751925"
                                 z3="4.239152"/>
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                                 x3="3.598494"
                                 y3="1.407034"
                                 z3="3.519541"/>
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                                 id="a3"
                                 x3="2.123327"
                                 y3="2.42378"
                                 z3="5.692925"/>
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                                 id="a4"
                                 x3="4.340422"
                                 y3="0.762215"
                                 z3="6.160817"/>
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                                 id="a5"
                                 x3="3.806082"
                                 y3="4.163598"
                                 z3="3.977813"/>
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                                 id="a6"
                                 x3="2.851307"
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                                 z3="4.99671"/>
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                                 id="a7"
                                 x3="2.140212"
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                                 z3="4.265704"/>
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                                 id="a9"
                                 x3="1.79524"
                                 y3="7.271632"
                                 z3="2.742436"/>
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                                 id="a10"
                                 x3="4.559858"
                                 y3="6.123977"
                                 z3="2.82758"/>
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                                 id="a11"
                                 x3="6.488889"
                                 y3="5.383815"
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                                 id="a12"
                                 x3="4.976833"
                                 y3="3.436259"
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                                 id="a13"
                                 x3="2.167015"
                                 y3="10.143134"
                                 z3="2.691857"/>
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                                 id="a14"
                                 x3="-0.19568"
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                                 x3="11.469284"
                                 y3="1.3442"
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                                 x3="10.458793"
                                 y3="-1.201028"
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                                 x3="9.073367"
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                           <atom elementType="Mo"
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                                 x3="5.739683"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.62996133</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382890</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">0.00082472</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">0.00382890</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082472</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06283373</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">0.01937824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.752272"
                                 y3="2.759978"
                                 z3="4.242298"/>
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                                 id="a2"
                                 x3="3.581507"
                                 y3="1.424397"
                                 z3="3.501694"/>
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                                 id="a3"
                                 x3="2.090524"
                                 y3="2.442937"
                                 z3="5.659632"/>
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                                 id="a4"
                                 x3="4.299837"
                                 y3="0.772768"
                                 z3="6.154398"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.799116"
                                 y3="4.180022"
                                 z3="3.974751"/>
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                                 id="a6"
                                 x3="2.865978"
                                 y3="6.753881"
                                 z3="4.995205"/>
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                                 id="a7"
                                 x3="2.141808"
                                 y3="5.037515"
                                 z3="1.696796"/>
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                                 id="a8"
                                 x3="1.076168"
                                 y3="4.787906"
                                 z3="4.256047"/>
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                                 id="a9"
                                 x3="1.818216"
                                 y3="7.308856"
                                 z3="2.741428"/>
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                                 id="a10"
                                 x3="4.570671"
                                 y3="6.137861"
                                 z3="2.826402"/>
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                                 id="a11"
                                 x3="6.494225"
                                 y3="5.386236"
                                 z3="4.644096"/>
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                                 id="a12"
                                 x3="4.965914"
                                 y3="3.445482"
                                 z3="1.403001"/>
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                                 id="a13"
                                 x3="2.218935"
                                 y3="10.176418"
                                 z3="2.69256"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.154807"
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                                 z3="1.700132"/>
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                                 id="a15"
                                 x3="11.444982"
                                 y3="1.297794"
                                 z3="2.650668"/>
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                                 id="a16"
                                 x3="10.402834"
                                 y3="-1.235359"
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                                 x3="9.081444"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.738462"
                                 y3="4.572287"
                                 z3="3.332026"/>
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                                 x3="6.431092"
                                 y3="7.806455"
                                 z3="0.0000"/>
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                                 x3="1.545998"
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                                 x3="10.131269"
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                                 y3="-1.598401"
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                                 x3="8.440469"
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                                 id="a35"
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                                 y3="-4.959958"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63053363</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00461896</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">0.00065116</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">0.00461896</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065116</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01801644</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">0.00439207</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.755541"
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                                 z3="4.241383"/>
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                                 x3="3.589219"
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                                 z3="3.50202"/>
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                                 id="a3"
                                 x3="2.093388"
                                 y3="2.438782"
                                 z3="5.65376"/>
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                                 id="a4"
                                 x3="4.302887"
                                 y3="0.768201"
                                 z3="6.156261"/>
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                                 id="a5"
                                 x3="3.798345"
                                 y3="4.174877"
                                 z3="3.974705"/>
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                                 id="a6"
                                 x3="2.86478"
                                 y3="6.748571"
                                 z3="4.995256"/>
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                                 id="a7"
                                 x3="2.139673"
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                                 id="a9"
                                 x3="1.815075"
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                                 z3="2.741356"/>
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                                 id="a10"
                                 x3="4.567914"
                                 y3="6.134205"
                                 z3="2.82557"/>
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                                 id="a11"
                                 x3="6.49311"
                                 y3="5.387004"
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                                 x3="4.966305"
                                 y3="3.442049"
                                 z3="1.403115"/>
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                                 x3="2.215093"
                                 y3="10.170019"
                                 z3="2.692837"/>
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                                 id="a14"
                                 x3="-0.157745"
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                                 x3="11.454598"
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                                 x3="10.414479"
                                 y3="-1.223193"
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                                 x3="9.079951"
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                                 x3="4.572947"
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                                 x3="7.514162"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63059219</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267412</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">0.00050625</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">0.00267412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050625</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03070547</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">0.00876863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
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                                 z3="4.240484"/>
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                                 x3="3.602251"
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                                 z3="3.503706"/>
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                                 id="a3"
                                 x3="2.101983"
                                 y3="2.429162"
                                 z3="5.652232"/>
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                                 id="a4"
                                 x3="4.312792"
                                 y3="0.760329"
                                 z3="6.158543"/>
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                                 id="a5"
                                 x3="3.798333"
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                                 z3="3.975396"/>
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                                 x3="2.859998"
                                 y3="6.737266"
                                 z3="4.995444"/>
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                                 id="a7"
                                 x3="2.136389"
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                                 z3="4.258701"/>
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                                 id="a9"
                                 x3="1.806684"
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                                 z3="2.741322"/>
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                                 id="a10"
                                 x3="4.561976"
                                 y3="6.12617"
                                 z3="2.824534"/>
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                                 id="a11"
                                 x3="6.490329"
                                 y3="5.387286"
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                                 id="a12"
                                 x3="4.968509"
                                 y3="3.435044"
                                 z3="1.40334"/>
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                                 x3="2.201727"
                                 y3="10.155744"
                                 z3="2.693108"/>
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                                 id="a14"
                                 x3="-0.168669"
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                                 x3="11.472733"
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                                 x3="10.441056"
                                 y3="-1.198029"
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                                 x3="9.075882"
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                           <atom elementType="Mo"
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                                 x3="5.382086"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63057281</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00429666</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">0.00063487</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">0.00429666</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063487</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03578211</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">0.00773262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.766904"
                                 y3="2.755756"
                                 z3="4.242209"/>
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                                 x3="3.612044"
                                 y3="1.394211"
                                 z3="3.51093"/>
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                                 id="a3"
                                 x3="2.110482"
                                 y3="2.421653"
                                 z3="5.659467"/>
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                                 id="a4"
                                 x3="4.322167"
                                 y3="0.754521"
                                 z3="6.166284"/>
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                                 id="a5"
                                 x3="3.797753"
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                                 z3="3.977284"/>
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                                 x3="2.855604"
                                 y3="6.725641"
                                 z3="4.996091"/>
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                                 id="a7"
                                 x3="2.133031"
                                 y3="4.998768"
                                 z3="1.701278"/>
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                                 id="a9"
                                 x3="1.799362"
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                                 z3="2.741579"/>
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                                 id="a10"
                                 x3="4.556139"
                                 y3="6.116494"
                                 z3="2.823464"/>
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                                 id="a11"
                                 x3="6.488223"
                                 y3="5.386508"
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                                 x3="4.968658"
                                 y3="3.425859"
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                                 id="a13"
                                 x3="2.19107"
                                 y3="10.140785"
                                 z3="2.693485"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.177491"
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                                 x3="11.48552"
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                                 x3="10.457564"
                                 y3="-1.18254"
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                                 x3="9.071554"
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                           <atom elementType="Mo"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63057573</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00699050</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">0.00080674</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">0.00699050</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080674</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01597418</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">0.00515312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.246009"/>
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                                 z3="3.517299"/>
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                                 id="a3"
                                 x3="2.115757"
                                 y3="2.41589"
                                 z3="5.668222"/>
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                                 id="a4"
                                 x3="4.329629"
                                 y3="0.752728"
                                 z3="6.173246"/>
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                                 id="a5"
                                 x3="3.795806"
                                 y3="4.147013"
                                 z3="3.978615"/>
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                                 x3="2.852666"
                                 y3="6.718122"
                                 z3="4.997156"/>
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                                 x3="2.129954"
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                                 z3="1.702926"/>
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                                 id="a9"
                                 x3="1.794857"
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                                 z3="2.742298"/>
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                                 id="a10"
                                 x3="4.551402"
                                 y3="6.109922"
                                 z3="2.822363"/>
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                                 x3="6.486565"
                                 y3="5.387863"
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                                 id="a12"
                                 x3="4.965926"
                                 y3="3.419054"
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                                 x3="2.187161"
                                 y3="10.131452"
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                                 id="a14"
                                 x3="-0.180782"
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                                 x3="11.492899"
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                                 x3="10.46118"
                                 y3="-1.176455"
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                                 y3="-1.658068"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63065240</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00609195</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">0.00076126</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">0.00609195</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076126</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02720971</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">0.00756844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.768917"
                                 y3="2.751177"
                                 z3="4.253142"/>
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                                 x3="3.616086"
                                 y3="1.383953"
                                 z3="3.532466"/>
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                                 id="a3"
                                 x3="2.1172"
                                 y3="2.416026"
                                 z3="5.687598"/>
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                                 id="a4"
                                 x3="4.331367"
                                 y3="0.753908"
                                 z3="6.189287"/>
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                                 id="a5"
                                 x3="3.792561"
                                 y3="4.139126"
                                 z3="3.981792"/>
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                                 id="a6"
                                 x3="2.851909"
                                 y3="6.711496"
                                 z3="4.998285"/>
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                                 id="a7"
                                 x3="2.127015"
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                                 z3="1.705245"/>
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                                 x3="1.064057"
                                 y3="4.740049"
                                 z3="4.265961"/>
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                                 id="a9"
                                 x3="1.794064"
                                 y3="7.25395"
                                 z3="2.742859"/>
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                                 id="a10"
                                 x3="4.548162"
                                 y3="6.100479"
                                 z3="2.821249"/>
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                                 id="a11"
                                 x3="6.486198"
                                 y3="5.384306"
                                 z3="4.632789"/>
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                                 id="a12"
                                 x3="4.959478"
                                 y3="3.40834"
                                 z3="1.40526"/>
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                                 id="a13"
                                 x3="2.191613"
                                 y3="10.123135"
                                 z3="2.694688"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.178037"
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                                 z3="1.699894"/>
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                                 id="a15"
                                 x3="11.489596"
                                 y3="1.330578"
                                 z3="2.658543"/>
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                                 id="a16"
                                 x3="10.446807"
                                 y3="-1.18853"
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                                 x3="9.063993"
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                                 z3="0.0000"/>
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                                 x3="5.730869"
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                                 y3="-1.66606"
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                                 y3="-2.31667"
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                                 x3="5.397122"
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                                 x3="4.555872"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63078276</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00744405</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">0.00091339</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">0.00744405</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091339</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07155544</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">0.01195753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.761696"
                                 y3="2.74629"
                                 z3="4.263294"/>
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                                 x3="3.603196"
                                 y3="1.384261"
                                 z3="3.549015"/>
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                                 id="a3"
                                 x3="2.111115"
                                 y3="2.420437"
                                 z3="5.710285"/>
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                                 id="a4"
                                 x3="4.326724"
                                 y3="0.760998"
                                 z3="6.20548"/>
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                                 id="a5"
                                 x3="3.787236"
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                                 z3="3.984436"/>
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                                 id="a6"
                                 x3="2.854289"
                                 y3="6.71206"
                                 z3="4.999442"/>
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                                 id="a7"
                                 x3="2.125009"
                                 y3="4.981213"
                                 z3="1.70662"/>
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                                 x3="1.061312"
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                                 id="a9"
                                 x3="1.798902"
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                                 z3="2.743865"/>
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                                 id="a10"
                                 x3="4.548121"
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                                 z3="2.820743"/>
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                                 id="a11"
                                 x3="6.48666"
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                                 id="a12"
                                 x3="4.948204"
                                 y3="3.400657"
                                 z3="1.406078"/>
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                                 id="a13"
                                 x3="2.207692"
                                 y3="10.124411"
                                 z3="2.695184"/>
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                                 id="a14"
                                 x3="-0.166309"
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                                 x3="11.471762"
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                                 x3="10.409462"
                                 y3="-1.221408"
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                                 x3="9.060662"
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                           <atom elementType="Mo"
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                                 x3="5.726164"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63092794</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00567882</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">0.00082267</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">0.00567882</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082267</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05277538</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">0.01435433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.74891"
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                                 z3="4.27634"/>
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                                 x3="3.581417"
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                                 z3="3.567605"/>
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                                 id="a3"
                                 x3="2.09862"
                                 y3="2.426239"
                                 z3="5.734712"/>
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                                 id="a4"
                                 x3="4.317854"
                                 y3="0.770413"
                                 z3="6.222022"/>
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                                 id="a5"
                                 x3="3.780167"
                                 y3="4.136401"
                                 z3="3.987185"/>
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                                 x3="2.857409"
                                 y3="6.715884"
                                 z3="4.99977"/>
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                                 id="a7"
                                 x3="2.122869"
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                                 z3="1.707404"/>
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                                 x3="1.058451"
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                                 z3="4.26829"/>
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                                 x3="1.806218"
                                 y3="7.265269"
                                 z3="2.744596"/>
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                                 id="a10"
                                 x3="4.549577"
                                 y3="6.089592"
                                 z3="2.821001"/>
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                                 id="a11"
                                 x3="6.486464"
                                 y3="5.368335"
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                                 id="a12"
                                 x3="4.933323"
                                 y3="3.393166"
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                                 id="a13"
                                 x3="2.22851"
                                 y3="10.129937"
                                 z3="2.695297"/>
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                                 id="a14"
                                 x3="-0.151435"
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                                 x3="11.443867"
                                 y3="1.238498"
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                                 x3="10.362793"
                                 y3="-1.264454"
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                                 x3="9.055495"
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                           <atom elementType="Mo"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63131348</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265586</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">0.00059933</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">0.00265586</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059933</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02928495</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">0.00909472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.741064"
                                 y3="2.730078"
                                 z3="4.28694"/>
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                                 x3="3.567534"
                                 y3="1.381386"
                                 z3="3.583236"/>
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                                 id="a3"
                                 x3="2.090698"
                                 y3="2.42908"
                                 z3="5.75157"/>
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                                 id="a4"
                                 x3="4.313778"
                                 y3="0.775197"
                                 z3="6.234709"/>
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                                 id="a5"
                                 x3="3.775495"
                                 y3="4.134303"
                                 z3="3.989931"/>
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                                 x3="2.857368"
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                                 z3="4.999265"/>
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                                 x3="2.120096"
                                 y3="4.987759"
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                                 x3="1.056189"
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                                 id="a9"
                                 x3="1.809213"
                                 y3="7.266511"
                                 z3="2.744446"/>
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                                 id="a10"
                                 x3="4.549287"
                                 y3="6.083202"
                                 z3="2.821261"/>
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                                 x3="6.485581"
                                 y3="5.359278"
                                 z3="4.627521"/>
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                                 id="a12"
                                 x3="4.923284"
                                 y3="3.385618"
                                 z3="1.407532"/>
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                                 id="a13"
                                 x3="2.238232"
                                 y3="10.129933"
                                 z3="2.695141"/>
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                                 id="a14"
                                 x3="-0.144929"
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                                 x3="11.427015"
                                 y3="1.210027"
                                 z3="2.656128"/>
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                                 x3="10.338229"
                                 y3="-1.287629"
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                                 x3="9.049818"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.714481"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63129732</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238827</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">0.00057015</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">0.00238827</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02634477</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">0.00792232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.73443"
                                 y3="2.724828"
                                 z3="4.298273"/>
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                                 id="a2"
                                 x3="3.554852"
                                 y3="1.378502"
                                 z3="3.596468"/>
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                                 id="a3"
                                 x3="2.082828"
                                 y3="2.430757"
                                 z3="5.763723"/>
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                                 id="a4"
                                 x3="4.311417"
                                 y3="0.779332"
                                 z3="6.244466"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.770616"
                                 y3="4.13297"
                                 z3="3.992209"/>
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                                 id="a6"
                                 x3="2.857438"
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                                 z3="4.999162"/>
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                                 id="a7"
                                 x3="2.116229"
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                                 z3="1.709106"/>
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                                 id="a9"
                                 x3="1.812062"
                                 y3="7.268954"
                                 z3="2.74451"/>
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                                 id="a10"
                                 x3="4.548727"
                                 y3="6.078346"
                                 z3="2.821666"/>
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                                 id="a11"
                                 x3="6.484482"
                                 y3="5.352196"
                                 z3="4.626883"/>
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                                 id="a12"
                                 x3="4.912258"
                                 y3="3.379859"
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                                 id="a13"
                                 x3="2.247531"
                                 y3="10.131267"
                                 z3="2.694885"/>
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                                 id="a14"
                                 x3="-0.138159"
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                                 id="a15"
                                 x3="11.414275"
                                 y3="1.187661"
                                 z3="2.656491"/>
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                                 id="a16"
                                 x3="10.317922"
                                 y3="-1.303831"
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                                 id="a17"
                                 x3="9.042809"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.709236"
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                                 x3="6.431549"
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                                 y3="-4.905463"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63130628</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267196</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">0.00054689</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">0.00267196</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054689</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01495767</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">0.00538044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.306842"/>
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                                 x3="2.083464"
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                                 z3="5.771623"/>
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                                 x3="4.318226"
                                 y3="0.777956"
                                 z3="6.251226"/>
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                                 z3="3.994321"/>
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                                 id="a9"
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                                 x3="4.907725"
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                                 x3="2.24105"
                                 y3="10.123943"
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                                 id="a14"
                                 x3="-0.143559"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63127147</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00409783</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">0.00061893</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">0.00409783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02765269</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">0.00681491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.739125"
                                 y3="2.719782"
                                 z3="4.313468"/>
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                                 id="a2"
                                 x3="3.559688"
                                 y3="1.36113"
                                 z3="3.609896"/>
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                                 id="a3"
                                 x3="2.086531"
                                 y3="2.415776"
                                 z3="5.770255"/>
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                                 id="a4"
                                 x3="4.327677"
                                 y3="0.772688"
                                 z3="6.2527"/>
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                                 id="a5"
                                 x3="3.768857"
                                 y3="4.120798"
                                 z3="3.995107"/>
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                                 id="a6"
                                 x3="2.844695"
                                 y3="6.7037"
                                 z3="4.997378"/>
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                                 id="a7"
                                 x3="2.109411"
                                 y3="4.971878"
                                 z3="1.709496"/>
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                                 x3="1.050883"
                                 y3="4.732571"
                                 z3="4.269636"/>
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                                 id="a9"
                                 x3="1.802419"
                                 y3="7.250389"
                                 z3="2.743173"/>
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                                 id="a10"
                                 x3="4.541075"
                                 y3="6.065344"
                                 z3="2.822216"/>
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                                 id="a11"
                                 x3="6.480047"
                                 y3="5.347703"
                                 z3="4.626673"/>
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                                 id="a12"
                                 x3="4.905564"
                                 y3="3.368142"
                                 z3="1.409993"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.231137"
                                 y3="10.115087"
                                 z3="2.694149"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.151221"
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                                 id="a15"
                                 x3="11.430222"
                                 y3="1.208996"
                                 z3="2.657099"/>
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                                 id="a16"
                                 x3="10.338909"
                                 y3="-1.276764"
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                           <atom elementType="O"
                                 id="a17"
                                 x3="9.027681"
                                 y3="5.517266"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="5.704317"
                                 y3="4.502764"
                                 z3="3.34655"/>
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                                 id="a19"
                                 x3="6.419589"
                                 y3="7.72069"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.547604"
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                                 x3="4.384264"
                                 y3="-1.645405"
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                                 x3="6.640169"
                                 y3="-2.345006"
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                                 x3="4.162311"
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                                 id="a32"
                                 x3="3.208526"
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                                 id="a33"
                                 x3="8.462905"
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                                 id="a34"
                                 x3="5.358179"
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                                 id="a35"
                                 x3="4.533017"
                                 y3="-4.902291"
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                                 x3="7.443652"
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                                 z3="0.0000"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63125023</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00279474</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">0.00050127</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">0.00279474</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050127</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01822024</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">0.00570545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.74264"
                                 y3="2.716907"
                                 z3="4.320986"/>
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                                 x3="3.561941"
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                                 z3="3.618221"/>
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                                 id="a3"
                                 x3="2.089871"
                                 y3="2.409879"
                                 z3="5.775991"/>
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                                 id="a4"
                                 x3="4.334613"
                                 y3="0.768995"
                                 z3="6.259879"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.768853"
                                 y3="4.113215"
                                 z3="3.997093"/>
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                                 id="a6"
                                 x3="2.840028"
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                                 z3="4.99733"/>
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                                 id="a7"
                                 x3="2.106453"
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                                 z3="1.710125"/>
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                                 x3="1.04978"
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                                 z3="4.269766"/>
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                                 id="a9"
                                 x3="1.799204"
                                 y3="7.240415"
                                 z3="2.742621"/>
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                                 id="a10"
                                 x3="4.538062"
                                 y3="6.057473"
                                 z3="2.822466"/>
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                                 id="a11"
                                 x3="6.479329"
                                 y3="5.345162"
                                 z3="4.625761"/>
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                                 id="a12"
                                 x3="4.902396"
                                 y3="3.36046"
                                 z3="1.411028"/>
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                                 id="a13"
                                 x3="2.226138"
                                 y3="10.10644"
                                 z3="2.693813"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.155088"
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                                 z3="1.701756"/>
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                                 x3="11.440131"
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                                 x3="10.347401"
                                 y3="-1.263297"
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                                 x3="9.021082"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.702763"
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                                 y3="-1.657232"
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                                 x3="6.64605"
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                                 x3="3.20019"
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                                 x3="8.468389"
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                                 x3="5.357257"
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                                 x3="4.536655"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63110520</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270800</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">0.00053614</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">0.00270800</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053614</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02127438</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">0.00540487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.747308"
                                 y3="2.715812"
                                 z3="4.327802"/>
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                                 id="a2"
                                 x3="3.566172"
                                 y3="1.342053"
                                 z3="3.624122"/>
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                                 id="a3"
                                 x3="2.094034"
                                 y3="2.403513"
                                 z3="5.779893"/>
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                                 id="a4"
                                 x3="4.341885"
                                 y3="0.765667"
                                 z3="6.265137"/>
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                                 id="a5"
                                 x3="3.769954"
                                 y3="4.106784"
                                 z3="3.998453"/>
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                                 id="a6"
                                 x3="2.835579"
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                                 z3="4.997444"/>
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                                 id="a7"
                                 x3="2.104512"
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                                 z3="1.710312"/>
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                                 id="a9"
                                 x3="1.796634"
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                                 z3="2.742296"/>
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                                 id="a10"
                                 x3="4.535927"
                                 y3="6.051697"
                                 z3="2.823003"/>
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                                 id="a11"
                                 x3="6.479398"
                                 y3="5.344729"
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                                 id="a12"
                                 x3="4.900318"
                                 y3="3.354879"
                                 z3="1.412011"/>
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                                 x3="2.221292"
                                 y3="10.099658"
                                 z3="2.693439"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.1584"
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                                 id="a15"
                                 x3="11.451218"
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                                 y3="-1.248473"
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                                 x3="9.015432"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.702282"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63111813</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346694</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">0.00058028</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">0.00346694</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058028</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01138282</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">0.00319552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.749789"
                                 y3="2.717275"
                                 z3="4.328087"/>
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                                 id="a2"
                                 x3="3.568006"
                                 y3="1.343468"
                                 z3="3.622066"/>
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                                 id="a3"
                                 x3="2.096325"
                                 y3="2.403014"
                                 z3="5.780621"/>
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                                 id="a4"
                                 x3="4.342297"
                                 y3="0.765942"
                                 z3="6.265025"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.772509"
                                 y3="4.106824"
                                 z3="3.998089"/>
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                                 id="a6"
                                 x3="2.836875"
                                 y3="6.689911"
                                 z3="4.998419"/>
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                                 id="a7"
                                 x3="2.106702"
                                 y3="4.9582"
                                 z3="1.710039"/>
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                                 x3="1.052362"
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                                 z3="4.268062"/>
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                                 id="a9"
                                 x3="1.799405"
                                 y3="7.234617"
                                 z3="2.743162"/>
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                                 id="a10"
                                 x3="4.538357"
                                 y3="6.053451"
                                 z3="2.824005"/>
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                                 id="a11"
                                 x3="6.482248"
                                 y3="5.346961"
                                 z3="4.624951"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.901514"
                                 y3="3.355934"
                                 z3="1.412127"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.22475"
                                 y3="10.10241"
                                 z3="2.693327"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.154724"
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                                 id="a15"
                                 x3="11.452312"
                                 y3="1.224594"
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                                 x3="10.351606"
                                 y3="-1.248451"
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                           <atom elementType="O"
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                                 x3="9.016883"
                                 y3="5.511466"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.704665"
                                 y3="4.493781"
                                 z3="3.35153"/>
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                                 x3="6.415336"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="1.544175"
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                                 y3="-1.67163"
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                                 x3="6.648778"
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                                 id="a32"
                                 x3="3.190601"
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                                 x3="8.473713"
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                                 x3="5.357727"
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                                 id="a35"
                                 x3="4.543731"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63121561</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152485</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">0.00036621</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">0.00152485</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036621</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08483914</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">0.00697462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.750997"
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                                 z3="4.331111"/>
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                                 x3="3.566207"
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                                 z3="3.627218"/>
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                                 id="a3"
                                 x3="2.099791"
                                 y3="2.402053"
                                 z3="5.792035"/>
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                                 id="a4"
                                 x3="4.345179"
                                 y3="0.765958"
                                 z3="6.271326"/>
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                                 id="a5"
                                 x3="3.773871"
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                                 z3="3.99953"/>
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                                 x3="2.837314"
                                 y3="6.688154"
                                 z3="5.00009"/>
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                                 id="a7"
                                 x3="2.107591"
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                                 z3="1.71114"/>
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                                 x3="1.054446"
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                                 z3="4.268661"/>
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                                 id="a9"
                                 x3="1.801306"
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                                 z3="2.744758"/>
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                                 id="a10"
                                 x3="4.539411"
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                                 z3="2.825611"/>
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                                 id="a11"
                                 x3="6.484564"
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                                 id="a12"
                                 x3="4.900285"
                                 y3="3.352416"
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                                 x3="2.228181"
                                 y3="10.102084"
                                 z3="2.693079"/>
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                                 id="a14"
                                 x3="-0.151597"
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                                 id="a15"
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                                 x3="10.348768"
                                 y3="-1.247412"
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                                 x3="9.015447"
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                           <atom elementType="Mo"
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                                 x3="5.705584"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63126382</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00451305</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">0.00053235</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">0.00451305</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01614008</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">0.00144807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.751407"
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                                 z3="4.331794"/>
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                                 x3="3.567478"
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                                 z3="3.628452"/>
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                                 id="a3"
                                 x3="2.100961"
                                 y3="2.400113"
                                 z3="5.794835"/>
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                                 id="a4"
                                 x3="4.347105"
                                 y3="0.765354"
                                 z3="6.272602"/>
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                                 id="a5"
                                 x3="3.773702"
                                 y3="4.101768"
                                 z3="3.999966"/>
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                                 x3="2.836477"
                                 y3="6.687004"
                                 z3="5.000528"/>
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                                 id="a7"
                                 x3="2.107263"
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                                 x3="1.054752"
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                                 id="a9"
                                 x3="1.800586"
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                                 z3="2.745397"/>
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                                 id="a10"
                                 x3="4.538804"
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                                 z3="2.826186"/>
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                                 id="a11"
                                 x3="6.484461"
                                 y3="5.345854"
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                                 id="a12"
                                 x3="4.899838"
                                 y3="3.35107"
                                 z3="1.412374"/>
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                                 x3="2.227113"
                                 y3="10.100911"
                                 z3="2.692985"/>
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                                 id="a14"
                                 x3="-0.152462"
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                                 x3="11.453667"
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                                 x3="10.350861"
                                 y3="-1.24467"
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                                 x3="9.014253"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63129613</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00232610</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">0.00036641</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">0.00232610</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036641</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01368239</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">0.00203796</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.751907"
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                                 z3="4.333352"/>
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                                 x3="3.568651"
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                                 z3="3.631107"/>
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                                 id="a3"
                                 x3="2.102564"
                                 y3="2.39764"
                                 z3="5.800021"/>
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                                 id="a4"
                                 x3="4.350277"
                                 y3="0.764467"
                                 z3="6.275092"/>
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                                 id="a5"
                                 x3="3.773289"
                                 y3="4.099154"
                                 z3="4.000987"/>
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                                 x3="2.835036"
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                                 z3="5.001166"/>
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                                 x3="2.106587"
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                                 x3="1.055312"
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                                 z3="4.270061"/>
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                                 x3="1.799317"
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                                 z3="2.746396"/>
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                                 id="a10"
                                 x3="4.537647"
                                 y3="6.048123"
                                 z3="2.827214"/>
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                                 id="a11"
                                 x3="6.484122"
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                                 x3="4.898941"
                                 y3="3.348412"
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                                 id="a13"
                                 x3="2.225136"
                                 y3="10.098748"
                                 z3="2.692735"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.154115"
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                                 x3="10.354179"
                                 y3="-1.239692"
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                                 x3="9.011937"
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                           <atom elementType="Mo"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63119562</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140555</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">0.00030250</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">0.00140555</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030250</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04306972</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">0.00384751</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 z3="4.33543"/>
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                                 x3="3.567831"
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                                 z3="3.635136"/>
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                                 id="a3"
                                 x3="2.103856"
                                 y3="2.397005"
                                 z3="5.806195"/>
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                                 id="a4"
                                 x3="4.353757"
                                 y3="0.763775"
                                 z3="6.277968"/>
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                                 x3="3.772632"
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                                 z3="4.002569"/>
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                                 x3="2.105789"
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                                 id="a9"
                                 x3="1.798062"
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                                 id="a10"
                                 x3="4.536299"
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                                 id="a11"
                                 x3="6.483499"
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                                 x3="4.897837"
                                 y3="3.345057"
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                                 x3="2.222909"
                                 y3="10.096325"
                                 z3="2.692294"/>
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                                 id="a14"
                                 x3="-0.156013"
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                                 x3="10.358382"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63127773</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116252</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">0.00026259</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">0.00116252</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026259</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05301136</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">0.00482266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.752329"
                                 y3="2.707024"
                                 z3="4.337387"/>
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                                 x3="3.566216"
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                                 z3="3.641006"/>
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                                 id="a3"
                                 x3="2.105613"
                                 y3="2.397732"
                                 z3="5.814127"/>
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                                 id="a4"
                                 x3="4.358134"
                                 y3="0.762798"
                                 z3="6.281679"/>
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                                 id="a5"
                                 x3="3.77174"
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                                 z3="4.004848"/>
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                                 x3="2.833008"
                                 y3="6.681356"
                                 z3="5.002345"/>
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                                 id="a7"
                                 x3="2.104964"
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                                 id="a9"
                                 x3="1.796912"
                                 y3="7.226203"
                                 z3="2.748077"/>
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                                 id="a10"
                                 x3="4.534723"
                                 y3="6.042111"
                                 z3="2.829881"/>
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                                 id="a11"
                                 x3="6.482605"
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                                 id="a12"
                                 x3="4.896658"
                                 y3="3.340398"
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                                 id="a13"
                                 x3="2.220606"
                                 y3="10.093228"
                                 z3="2.69167"/>
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                                 id="a14"
                                 x3="-0.157955"
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                                 x3="10.366347"
                                 y3="-1.222635"
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                                 x3="9.005999"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63136639</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269846</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">0.00034941</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">0.00269846</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034941</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01638403</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">0.00241138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.751029"
                                 y3="2.708024"
                                 z3="4.335665"/>
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                                 x3="3.563878"
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                                 z3="3.641053"/>
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                                 id="a3"
                                 x3="2.104201"
                                 y3="2.402547"
                                 z3="5.81366"/>
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                                 id="a4"
                                 x3="4.355976"
                                 y3="0.764846"
                                 z3="6.280202"/>
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                                 id="a5"
                                 x3="3.771599"
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                                 z3="4.004968"/>
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                                 x3="2.835451"
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                                 z3="5.002307"/>
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                                 id="a7"
                                 x3="2.106301"
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                                 x3="1.799383"
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                                 z3="2.747869"/>
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                                 id="a10"
                                 x3="4.536177"
                                 y3="6.044449"
                                 z3="2.830102"/>
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                                 id="a11"
                                 x3="6.483035"
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                                 id="a12"
                                 x3="4.897205"
                                 y3="3.341997"
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                                 id="a13"
                                 x3="2.224418"
                                 y3="10.096869"
                                 z3="2.691601"/>
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                                 x3="-0.154831"
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                                 x3="11.463285"
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                                 y3="-1.2254"
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                           <atom elementType="Mo"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63149026</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113161</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">0.00023501</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">0.00113161</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00023501</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02844879</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">0.00278795</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.750071"
                                 y3="2.708833"
                                 z3="4.334627"/>
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                                 id="a2"
                                 x3="3.561862"
                                 y3="1.333918"
                                 z3="3.643483"/>
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                                 id="a3"
                                 x3="2.10407"
                                 y3="2.406169"
                                 z3="5.815525"/>
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                                 id="a4"
                                 x3="4.356063"
                                 y3="0.766545"
                                 z3="6.279512"/>
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                                 id="a5"
                                 x3="3.771289"
                                 y3="4.098934"
                                 z3="4.005489"/>
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                                 id="a6"
                                 x3="2.838141"
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                                 z3="5.002447"/>
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                                 id="a7"
                                 x3="2.107269"
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                                 z3="1.715268"/>
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                                 id="a9"
                                 x3="1.802356"
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                                 z3="2.747565"/>
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                                 id="a10"
                                 x3="4.537458"
                                 y3="6.045855"
                                 z3="2.830478"/>
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                                 id="a11"
                                 x3="6.483175"
                                 y3="5.341635"
                                 z3="4.629954"/>
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                                 id="a12"
                                 x3="4.896917"
                                 y3="3.342416"
                                 z3="1.413143"/>
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                                 id="a13"
                                 x3="2.229379"
                                 y3="10.099941"
                                 z3="2.691599"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.15068"
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                                 x3="11.464043"
                                 y3="1.2350"
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                                 x3="10.36402"
                                 y3="-1.22351"
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                                 x3="9.009107"
                                 y3="5.505756"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 x3="5.704927"
                                 y3="4.485385"
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                                 y3="-1.690606"
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                                 id="a32"
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                                 id="a35"
                                 x3="4.549736"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63155537</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118153</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">0.00020593</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">0.00118153</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020593</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07265125</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">0.00628696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="5.749017"
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                                 z3="4.331266"/>
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                                 x3="3.559129"
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                                 z3="3.641145"/>
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                                 id="a3"
                                 x3="2.103508"
                                 y3="2.409945"
                                 z3="5.813677"/>
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                                 id="a4"
                                 x3="4.354766"
                                 y3="0.769019"
                                 z3="6.275593"/>
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                                 id="a5"
                                 x3="3.771931"
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                                 z3="4.00483"/>
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                                 x3="2.841422"
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                                 z3="5.0026"/>
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                                 x3="2.109372"
                                 y3="4.960885"
                                 z3="1.714638"/>
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                                 z3="4.273331"/>
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                                 id="a9"
                                 x3="1.80604"
                                 y3="7.238967"
                                 z3="2.746958"/>
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                                 id="a10"
                                 x3="4.53977"
                                 y3="6.050737"
                                 z3="2.830478"/>
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                                 id="a11"
                                 x3="6.483606"
                                 y3="5.344071"
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                                 id="a12"
                                 x3="4.898354"
                                 y3="3.346785"
                                 z3="1.412952"/>
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                                 x3="2.234827"
                                 y3="10.105585"
                                 z3="2.691909"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.146035"
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                                 x3="10.359252"
                                 y3="-1.22552"
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                                 x3="9.012163"
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                           <atom elementType="Mo"
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                        <formula convention="iupac:inchi"
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63175831</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195687</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">0.00024924</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">0.00195687</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024924</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00508469</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">0.00058616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
                                 x3="5.748912"
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                                 z3="4.330912"/>
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                                 x3="3.55966"
                                 y3="1.337591"
                                 z3="3.640546"/>
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                                 id="a3"
                                 x3="2.10348"
                                 y3="2.408221"
                                 z3="5.812989"/>
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                                 id="a4"
                                 x3="4.355189"
                                 y3="0.768842"
                                 z3="6.275529"/>
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                                 x3="3.771822"
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                                 z3="4.004553"/>
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                                 x3="2.840922"
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                                 z3="5.002477"/>
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                                 x3="2.109153"
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                                 x3="1.805803"
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                                 z3="2.746625"/>
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                                 id="a10"
                                 x3="4.539439"
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                                 z3="2.830158"/>
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                                 x3="6.483057"
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                                 x3="4.898286"
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                                 x3="2.234836"
                                 y3="10.105038"
                                 z3="2.692152"/>
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                                 id="a14"
                                 x3="-0.146146"
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                                 x3="10.358886"
                                 y3="-1.225142"
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                                 x3="9.011863"
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                        <formula concise="H34Mo36O128"/>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/36Mo.30H2O.98O/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;30*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;14*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-26/rH16Mo21O72.H10Mo15O52.4H2O/c22-1(23,24)69-4(31,32)71-8(41,42,43)88-16(59,60)79-12(51,52)77-13(53,54,78-12)80-17(61,62)89(9(44,45,46)72-5(33,34)70-2(25,26)27)21(68)83-7(38,39,40)74-11(49,50)75-10(47,48,76-11)73-6(35,36,37)82-20(88,67)84-14(55,56)81-15(57,58,85-21)91(21)19(65,66,93(17)21)86-18(63,64,90(14)20,92(16)20)87(19)3(28,29)30;16-1(17,18)63-12(41,42)62-13(63,43,44)65-9(35,36)54-7(31,32)51-6(29,30,52-7)53-8(33,34)58-14(45,64(8)12)56-2(19,20,21)47-4(25,26)49-5(27,28,50-4)48-3(22,23,24)57-15(65,46,59-9)61-11(39,40,67(13)15)55-10(37,38,60-14)66(12)14;;;;/h22,25,35-36,38-39,41-42,44-45,47,49,51,53,63,65H;19-20,22-23,25,27,29,31,41,43H;4*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-52.63178091</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088345</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">0.00016004</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">0.00088345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016004</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437484</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">0.00103068</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">C(S)</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="198">O O O O O O O O O O O O O O O O O Mo O Mo O Mo O O O O O Mo O Mo O H O H H O H O O Mo Mo Mo Mo Mo H O O H O H O O O O H O H O H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="198">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 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 1.00782500 15.99491400 1.00782500 1.00782500 15.99491400 1.00782500 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 1.00782500 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 15.99491400 1.00782500 1.00782500 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 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 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 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 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 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 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">375032.2209 781991.9600 880461.6304</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">C(S</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">51.720</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">47.639</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">727.169</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">826.528</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
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                              <scalar dataType="xsd:double"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
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33.9903 34.0149 34.0425 34.0658 34.0766 34.1096 34.1156 34.1490 34.1533 34.1923 34.2055 34.2734 34.2913 34.3187 34.3652 34.3786 34.3788 34.4092 34.4439 34.4505 34.5111 34.5211 34.5408 34.5588 34.6005 34.6061 34.6298 34.6738 34.6833 34.7111 34.7166 34.7174 34.7563 34.7712 34.7791 34.7913 34.8133 34.8366 34.8631 34.9155 34.9302 34.9624 34.9759 34.9861 34.9877 35.0291 35.0423 35.0561 35.0690 35.0815 35.0964 35.1478 35.1789 35.1944 35.2142 35.2371 35.2490 35.2754 35.2811 35.2896 35.3293 35.3711 35.4224 35.4464 35.4604 35.4886 35.5060 35.5280 35.5386 35.5508 35.5863 35.6181 35.6202 35.6670 35.6854 35.7035 35.7137 35.7418 35.7538 35.7766 35.8191 35.8646 35.8688 35.8745 35.9050 35.9214 35.9330 35.9485 35.9951 36.0042 36.0213 36.0568 36.0694 36.0721 36.0909 36.1095 36.1472 36.1710 36.1749 36.1867 36.2030 36.2477 36.2743 36.3042 36.3053 36.3418 36.3655 36.3712 36.3828 36.4643 36.4728 36.4998 36.5044 36.5044 36.5513 36.5516 36.6041 36.6192 36.6301 36.6472 36.6821 36.7226 36.7547 36.7613 36.7651 36.8546 36.8887 36.8972 36.9316 36.9566 36.9623 36.9850 37.0121 37.0250 37.0442 37.0449 37.1162 37.1383 37.1664 37.1805 37.2499 37.2692 37.2917 37.3301 37.3632 37.3869 37.4277 37.4877 37.5224 37.5244 37.5574 37.6587 37.6639 37.6736 37.7049 37.7462 37.8258 37.8273 37.8910 37.9208 37.9817 38.0237 38.0249 38.0388 38.1181 38.1203 38.1464 38.2159 38.2301 38.2322 38.2635 38.2945 38.3755 38.3850 38.4277 38.4446 38.4639 38.5838 38.5928 38.6562 38.6670 38.7011 38.7273 38.8308 38.8347 38.8759 38.9079 38.9272 38.9672 38.9949 39.0142 39.0464 39.0699 39.1615 39.2037 39.2330 39.2514 39.2698 39.3191 39.3210 39.4009 39.4134 39.4690 39.4946 39.5573 39.5768 39.5828 39.6114 39.6855 39.7245 39.7246 39.7535 39.7905 39.8250 39.8778 39.8914 39.9146 39.9277 40.0499 40.0797 40.1587 40.1621 40.2395 40.2428 40.2954 40.3488 40.4050 40.4398 40.4457 40.5321 40.5420 40.5787 40.6173 40.6478 40.6495 40.6868 40.7580 40.7783 40.7857 40.8306 40.9047 40.9097 40.9293 40.9584 40.9865 41.0343 41.0835 41.1237 41.1288 41.1633 41.2235 41.2654 41.2817 41.3000 41.3488 41.3867 41.4243 41.4248 41.4787 41.5176 41.5686 41.6318 41.6491 41.6654 41.6889 41.7452 41.7506 41.8267 41.8629 41.9447 41.9460 41.9607 41.9875 42.0367 42.0517 42.1166 42.1626 42.1727 42.2100 42.2716 42.3142 42.3400 42.3748 42.3943 42.4095 42.4604 42.4822 42.4917 42.5500 42.6062 42.6347 42.7147 42.7616 42.8134 42.8791 42.8913 42.9621 42.9880 42.9977 43.0648 43.0774 43.1141 43.1262 43.2316 43.2743 43.3083 43.3333 43.4223 43.4273 43.4879 43.4944 43.6185 43.6520 43.6790 43.7225 43.7439 43.8007 43.8544 43.8817 43.9562 43.9582 43.9902 44.0268 44.0536 44.0568 44.0880 44.1694 44.1925 44.2490 44.2584 44.2929 44.2939 44.3679 44.3752 44.4045 44.4917 44.4954 44.5323 44.5518 44.6400 44.6997 44.7559 44.7851 44.8220 44.8844 44.9583 44.9785 45.0494 45.0655 45.0660 45.0862 45.1304 45.2131 45.2288 45.2581 45.3189 45.3530 45.3539 45.4370 45.4538 45.4864 45.5350 45.5524 45.5581 45.5989 45.6038 45.6154 45.6306 45.6325 45.6486 45.6988 45.7452 45.7991 45.8625 45.8696 45.8964 45.9306 45.9925 46.0295 46.0635 46.1622 46.1736 46.2307 46.2604 46.2813 46.2875 46.3699 46.4021 46.4308 46.4942 46.5276 46.5925 46.6104 46.6351 46.6493 46.6812 46.6915 46.7749 46.8023 46.8332 46.8447 46.9104 46.9109 46.9407 46.9861 47.0291 47.0493 47.0917 47.1631 47.2149 47.2376 47.2788 47.3088 47.4055 47.4241 47.5364 47.5723 47.6439 47.6646 47.6676 47.7386 47.7473 47.7936 47.8317 47.8570 48.0544 48.0963 48.1100 48.1502 48.2057 48.3219 48.3325 48.3643 48.4786 48.4953 48.5214 48.5262 48.5996 48.6980 48.7322 48.7787 48.7841 48.8828 48.9274 48.9715 49.0205 49.0762 49.1051 49.2557 49.3073 49.3414 49.3565 49.3777 49.5283 49.5509 49.5564 49.6296 49.6406 49.6904 49.7319 49.7532 49.8028 49.8345 49.9161 49.9443 50.1091 50.1170 50.2136 50.2752 50.3222 50.3509 50.4238 50.4712 50.5005 50.6546 50.6745 50.6969 50.7093 50.8212 50.8855 50.9082 50.9465 50.9525 51.0864 51.1018 51.1096 51.2570 51.3246 51.3381 51.4574 51.4770 51.5860 51.6570 51.7580 51.7732 51.8288 51.8291 51.8780 51.9335 52.0445 52.0697 52.0985 52.1084 52.2168 52.2480 52.3208 52.3365 52.3941 52.3977 52.4325 52.5501 52.6040 52.6545 52.7422 52.7453 52.8307 52.8456 52.8640 52.9778 52.9881 53.0446 53.0951 53.1409 53.2051 53.3786 53.4061 53.4298 53.5939 53.6533 53.7195 53.7316 53.7443 53.8676 53.8769 53.9439 53.9441 54.0632 54.0970 54.2029 54.2814 54.3265 54.3839 54.3853 54.4478 54.5104 54.5109 54.6416 54.7017 54.7391 54.7527 54.8137 54.8413 54.9197 54.9662 55.0082 55.1065 55.1260 55.1874 55.2375 55.2384 55.3166 55.4039 55.4783 55.5352 55.5522 55.6081 55.7110 55.7117 55.7831 55.8032 55.8217 55.9868 56.0631 56.0898 56.1790 56.2369 56.2679 56.3247 56.3366 56.3762 56.4949 56.5475 56.5641 56.5889 56.7081 56.7266 56.8035 56.8220 56.8254 56.8511 57.0013 57.0618 57.0851 57.1258 57.2741 57.3032 57.4066 57.4692 57.4704 57.4898 57.6022 57.6252 57.6397 57.7506 57.7591 57.8338 57.8647 57.9678 58.0249 58.0286 58.2215 58.2465 58.3032 58.3374 58.4074 58.4733 58.5109 58.5704 58.6622 58.6759 58.7117 58.7148 58.7784 58.8410 58.8842 58.9526 59.1684 59.2031 59.2659 59.4009 59.4146 59.5045 59.5749 59.6992 59.7334 59.8857 59.9826 59.9907 60.1025 60.2337 60.2520 60.3095 60.3680 60.4454 60.4723 60.5994 60.6152 60.6619 60.7134 60.7944 60.8449 60.9043 60.9415 60.9633 61.0481 61.0544 61.1118 61.1934 61.3643 61.4264 61.5708 61.6546 61.7445 61.7822 61.8034 61.8352 62.0653 62.0887 62.1303 62.1326 62.2829 62.3976 62.4563 62.4725 62.5529 62.6017 62.7154 62.7635 62.7926 62.8748 63.0046 63.0527 63.0832 63.1779 63.2548 63.3257 63.4442 63.6315 63.6493 63.7505 63.7792 63.7830 63.9156 63.9206 64.0111 64.0726 64.2025 64.4318 64.5228 64.6814 64.7333 64.7582 65.0028 65.0328 65.1572 65.2445 65.2894 65.4359 65.5000 65.5366 65.6937 65.7748 65.8036 66.0676 66.0711 66.2818 66.3416 66.4892 66.5237 66.5848 66.7249 66.7963 66.9307 67.0099 67.0829 67.1970 67.3951 67.4505 67.7189 67.7457 67.7991 67.9026 67.9413 68.0460 68.0660 68.3189 68.3417 68.4203 68.5158 68.5825 68.8314 69.0490 69.1954 69.2179 69.3945 69.5404 69.6060 69.7646 69.8919 70.0139 70.0443 70.0559 70.2303 70.3438 70.3739 70.6099 70.7046 70.8148 70.8931 70.9622 71.0557 71.1709 71.3315 71.4332 71.5559 71.5871 71.7645 71.9003 72.5398 72.6019 72.9044 72.9442 73.1141 73.2319 73.2943 73.3562 73.3951 73.4917 73.5328 73.6193 73.7387 74.0241 74.1553 74.3054 74.3279 74.5488 74.5908 74.7409 74.7453 74.9350 74.9552 75.0495 75.4390 75.5330 75.5921 75.8635 76.1280 76.1911 76.3414 76.4120 76.4603 76.5688 76.9712 77.0725 77.1460 77.3873 77.4234 77.6911 77.8155 77.8937 78.8161 79.1693 79.2767 79.2899 79.4525 79.7555 79.8495 80.0475 80.1894 80.2587 80.3369 80.5200 80.7621 80.7749 80.8263 81.5140 81.6448 81.8746 81.9092 82.1943 82.3847 84.3470 85.2179 85.7201 85.7879 86.8471 87.3142 87.3665 87.5962 87.9220 88.6532 91.5655 91.9686 93.8972 94.1951 94.3043 94.6118 94.7476 95.1780 95.2904 95.8320 95.9339 95.9813 97.2299 97.7325 98.0063 98.7953 98.8485 99.1453 99.1940 99.5212 99.5633 99.8732 99.8853 99.9531 100.1578 100.4676 101.0662 101.3839 105.3043 105.9956 106.0504 108.8382 108.8998 108.9904 111.5573 113.5757 115.5726 119.8160 120.7125 120.7987 120.9264 121.0925 121.1857 121.2803 121.3510 121.3934 121.8794 122.1076 122.3890 122.4560 122.4778 122.6213 122.6865 122.7453 122.7887 122.9193 123.0961 123.2973 123.3440 123.6136 123.7660 123.8128 124.0910 124.1479 124.3358 124.3544 124.6144 124.7293 124.7303 124.8191 124.8620 124.8682 124.9651 125.1440 125.3693 125.4718 125.5746 125.6943 125.8265 125.9315 126.0431 126.1861 126.2070 126.3294 126.3559 126.3964 126.4341 126.5478 126.6582 126.7627 126.8342 126.9812 127.0419 127.0656 127.2208 127.2731 127.4824 127.5284 127.6993 127.7634 127.7809 127.8476 127.8849 127.9840 128.0517 128.1240 128.1816 128.2493 128.4511 128.4555 128.5735 128.6522 128.7236 128.9765 128.9873 129.0250 129.1192 129.2378 129.4255 129.5849 129.6297 129.9132 129.9486 130.2008 130.2348 130.2827 130.3805 130.4550 130.6095 130.6744 130.6829 130.8087 130.8487 130.9858 131.0335 131.0360 131.2518 131.3143 131.3798 131.4128 131.4825 131.5931 131.7128 131.7334 131.8855 131.9434 132.0054 132.0512 132.1672 132.2628 132.3852 132.3971 132.6527 132.7468 132.8067 133.0258 133.1347 133.2583 133.2602 133.4570 133.5419 133.6410 133.7692 133.8826 134.0507 134.0611 134.1938 134.2362 134.3643 134.4480 134.5790 134.5880 134.6854 134.7609 135.1671 135.4288 135.5238 135.5354 135.7360 135.8789 135.9536 136.1133 136.4028 136.5127 136.5328 136.6435 136.6842 136.6970 136.7613 137.0855 137.2471 137.3621 137.4530 137.4723 137.8520 137.9391 137.9634 138.0523 138.2785 138.3716 138.3859 138.4768 138.5223 138.6558 138.7713 138.9797 139.0513 139.1314 139.1510 139.2748 139.3386 139.4045 139.7805 139.8330 139.9968 140.1335 140.2404 140.4050 140.5737 140.6512 140.6814 140.7870 140.8611 140.9729 141.2403 141.4018 141.4410 141.6057 141.6443 141.8787 141.8969 142.2230 142.4045 142.4701 142.6894 142.7790 142.9646 143.1598 143.2566 143.3929 143.6767 143.6963 143.7222 143.7940 143.9439 144.0179 144.3542 144.6301 144.8529 144.9697 145.1534 145.2120 145.2920 145.3360 145.4833 145.7086 145.7901 146.1840 146.2154 146.3434 146.4260 146.4974 146.8545 147.0157 147.1271 147.2395 147.4146 147.7041 147.7951 147.9845 148.2272 148.4997 148.5048 148.7578 149.0551 149.1231 149.2208 149.3899 149.4467 149.5898 149.7580 149.8452 150.0386 150.2143 150.3521 150.3844 150.4434 150.6727 150.9700 151.1343 151.3087 151.3424 151.6026 151.9119 151.9751 152.1091 152.4103 152.5100 152.6321 152.7072 152.7425 152.7783 152.9186 152.9381 153.0073 153.2731 153.4598 153.4836 153.8871 154.0222 154.2719 154.3478 154.3558 154.5464 154.5630 154.7362 154.8343 154.8363 155.0641 155.2990 155.5142 155.5732 155.6601 155.7591 155.8437 155.9835 156.0477 156.3339 156.3425 156.4469 156.7443 156.7508 156.8490 156.9099 156.9973 157.0334 157.3247 157.3293 157.4323 157.5998 157.6865 157.8781 158.0145 158.3656 158.4105 158.5275 158.5384 158.6796 158.9083 159.0577 159.1262 159.2898 159.3436 159.6001 159.7827 159.8550 159.9100 159.9620 160.0708 160.1966 160.2640 160.4292 160.4509 160.5889 160.8094 160.9028 161.0543 161.1949 161.3390 161.4167 161.7673 161.9151 162.2112 162.3519 162.4674 162.8245 163.0551 163.6541 163.9569 164.0979 164.2633 164.3537 164.6415 165.1090 165.4797 165.6525 165.9035 166.2864 166.3468 166.6126 166.6501 166.9709 167.1076 167.6017 167.9545 167.9755 168.1774 168.2365 168.6098 168.6562 168.7623 168.9418 169.4319 169.8844 169.9498 170.2419 170.5200 170.8349 171.0370 171.6837 171.8558 172.5856 173.0309 173.2319 173.7676 174.2221 175.3213 177.1094 177.4182 177.8739 178.3104 900.9591 901.2382 901.7500 902.5074 902.7774 905.6564 906.2014 907.6460 908.0893 908.1503 908.1850 909.5076 909.6878 910.8625 911.0175 911.5116 912.4293 913.7324 913.8363 914.8229 914.9261 915.4315 916.2951 916.8669 917.0290 918.1034 918.1219 918.6735 919.1947 919.6401 919.8622 920.7173 921.2031 921.5875 922.0229 922.5483 923.2452 924.0713 925.5829 926.1188 926.2273 926.5123 926.8406 927.0771 928.1739 928.3089 928.6652 929.2679 929.8623 929.9162 930.2423 930.5050 930.9650 931.0274 931.7414 932.3840 932.5227 933.0221 933.0403 933.5854 936.4736 936.5941 937.4369 938.4470 939.5232 939.6023 939.7594 940.4069 941.0165 941.4575 944.3429 945.1152 945.5867 945.8605 946.4441 946.8263 947.0017 947.3667 947.4184 948.0743 948.7850 949.2905 949.6048 949.7341 950.9720 951.3654 953.2526 953.6866 953.9967 954.7978 954.8861 954.9460 955.1629 955.3876 955.4628 955.9101 956.5796 956.8422 957.1425 957.3894 958.2902 958.7319 959.5864 959.6246 961.5836 962.5175 962.7243 963.1123 963.7180 964.1792 964.5465 966.0502 966.2934 966.5386 968.8884 969.5042 970.1150 972.5487 980.7805 981.8051 985.6800 987.6764 989.6153 990.6767 991.1360 993.9660 1002.2184 1003.0431</array>
                  </list>
               </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="198">O O O O O O O O O O O O O O O O O Mo O Mo O Mo O O O O O Mo O Mo O H O H H O H O O Mo Mo Mo Mo Mo H O O H O H O O O O H O H O H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="198">-1.1243 -0.8039 -0.6455 -0.9445 -1.0772 -0.7234 -0.7326 -0.6458 -0.9875 -1.0967 -0.6449 -0.8740 -0.7725 -0.6720 -0.7372 -0.6359 -0.9251 2.7512 -0.9815 2.3842 -1.0079 2.3861 -1.0726 -0.6689 -0.9828 -0.7338 -0.6907 2.8609 -0.9004 2.2046 -0.8177 0.3046 -0.6814 0.2888 0.2875 -1.0888 0.2851 -0.9379 -0.8334 2.4215 2.6853 2.5397 2.5250 2.5624 0.3569 -0.7463 -0.6764 0.3983 -1.1679 0.3111 -0.7244 -0.9984 -0.8229 -0.9043 0.2940 -0.8996 0.3018 -0.7332 0.2888 0.3046 -0.7332 -0.8229 -0.9984 -0.7244 -1.1679 -0.6764 -0.7463 -0.8334 -0.6814 -0.8177 -0.6907 -0.7338 -0.9828 -0.6689 -1.0726 -0.6359 -0.7372 -0.6720 -0.7725 -0.8740 -0.6449 -1.0967 -0.9875 -0.6458 -0.7326 -0.7234 -1.0772 -0.9445 -0.6455 -0.8039 -1.1243 2.5624 2.5250 2.5397 2.6853 2.4215 2.2046 2.3861 2.3842 2.7512 0.3018 0.2940 0.3111 0.3983 0.3569 0.2851 0.2875 -1.0986 -0.7706 -0.6799 -1.0590 -0.7315 -0.7426 -0.6461 -0.9843 -1.0869 -0.6391 -0.8709 -0.7757 -0.6761 -0.7298 -0.7158 -1.0704 -0.6973 -0.6943 -0.8149 -0.6897 -0.7718 -1.1718 -0.7297 -1.0061 -0.7381 -0.7381 -0.9151 -0.9059 -1.0061 -0.7297 -1.1718 -0.7718 -0.9333 -1.0836 -0.6897 -0.8149 -0.9207 -0.6943 -0.6973 -1.0704 -1.0098 -0.9825 -0.9282 -0.7158 -0.7298 -0.6761 -0.7757 -0.8709 -0.6391 -1.0869 -0.9843 -0.6461 -0.7426 -0.7315 -1.0590 -0.6799 -0.7706 -1.0986 2.7380 2.3844 2.4658 2.4179 2.6420 2.5688 2.3170 2.5523 2.5523 2.3170 2.5688 2.6420 2.4179 2.8320 2.4658 2.3844 2.7380 0.2840 0.3567 0.3572 0.3126 0.2925 0.3022 0.3083 0.3022 0.2925 0.3126 0.3572 0.3567 0.2840 0.3083 0.2874 0.2874</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="198">1.9412 1.8799 2.0037 1.9568 1.9460 1.8863 1.8912 1.9998 1.9470 1.9460 2.0087 1.9937 1.8826 1.9935 1.8848 2.0011 1.9629 0.2480 1.9599 0.2018 1.9552 0.1947 1.9466 1.9925 1.9489 2.0119 1.8518 0.1831 1.9634 0.1902 1.9983 0.5923 1.9984 0.5941 0.5963 1.9454 0.5955 1.9905 1.9841 0.2145 0.2308 0.1855 0.1895 0.1837 0.5246 1.8805 1.9921 0.4694 1.9352 0.5583 1.8900 1.9500 1.9829 1.9488 0.5941 1.9531 0.5899 1.9992 0.5941 0.5923 1.9992 1.9829 1.9500 1.8900 1.9352 1.9921 1.8805 1.9841 1.9984 1.9983 1.8518 2.0119 1.9489 1.9925 1.9466 2.0011 1.8848 1.9935 1.8826 1.9937 2.0087 1.9460 1.9470 1.9998 1.8912 1.8863 1.9460 1.9568 2.0037 1.8799 1.9412 0.1837 0.1895 0.1855 0.2308 0.2145 0.1902 0.1947 0.2018 0.2480 0.5899 0.5941 0.5583 0.4694 0.5246 0.5955 0.5963 1.9500 1.9839 1.9981 1.9497 1.8861 1.8887 1.9989 1.9474 1.9467 2.0084 1.9918 1.8826 1.9931 1.8848 2.0060 1.9455 2.0118 1.8528 1.9989 2.0012 1.8810 1.9343 1.8900 1.9509 1.9989 1.9989 1.9559 1.9486 1.9509 1.8900 1.9343 1.8810 1.9910 1.9441 2.0012 1.9989 1.9657 1.8528 2.0118 1.9455 1.9552 1.9591 1.9615 2.0060 1.8848 1.9931 1.8826 1.9918 2.0084 1.9467 1.9474 1.9989 1.8887 1.8861 1.9497 1.9981 1.9839 1.9500 0.2505 0.2004 0.1722 0.2101 0.2259 0.1895 0.1677 0.1838 0.1838 0.1677 0.1895 0.2259 0.2101 0.2002 0.1722 0.2004 0.2505 0.5948 0.5244 0.5000 0.5565 0.5943 0.5915 0.5891 0.5915 0.5943 0.5565 0.5000 0.5244 0.5948 0.5891 0.5779 0.5779</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="198">5.1587 4.8974 4.6150 4.9705 5.1080 4.8098 4.8139 4.6195 5.0223 5.1252 4.6076 4.8531 4.8634 4.6540 4.8262 4.6090 4.9374 -0.5037 5.0006 -0.2695 5.0310 -0.2459 5.1003 4.6528 5.0170 4.6965 4.8023 -0.5428 4.9120 -0.1368 4.7969 0.1031 4.6586 0.1171 0.1162 5.1169 0.1194 4.9231 4.8267 -0.2850 -0.4607 -0.3122 -0.3090 -0.3521 0.1185 4.8393 4.6610 0.1323 5.2046 0.1306 4.8080 5.0347 4.8184 4.9317 0.1119 4.9219 0.1083 4.7103 0.1171 0.1031 4.7103 4.8184 5.0347 4.8080 5.2046 4.6610 4.8393 4.8267 4.6586 4.7969 4.8023 4.6965 5.0170 4.6528 5.1003 4.6090 4.8262 4.6540 4.8634 4.8531 4.6076 5.1252 5.0223 4.6195 4.8139 4.8098 5.1080 4.9705 4.6150 4.8974 5.1587 -0.3521 -0.3090 -0.3122 -0.4607 -0.2850 -0.1368 -0.2459 -0.2695 -0.5037 0.1083 0.1119 0.1306 0.1323 0.1185 0.1194 0.1162 5.1218 4.7639 4.6571 5.0868 4.8181 4.8267 4.6208 5.0186 5.1151 4.6023 4.8516 4.8667 4.6587 4.8188 4.6842 5.0996 4.6597 4.8045 4.7937 4.6641 4.8650 5.2094 4.8131 5.0407 4.7156 4.7156 4.9340 4.9336 5.0407 4.8131 5.2094 4.8650 4.9178 5.1138 4.6641 4.7937 4.9297 4.8045 4.6597 5.0996 5.0327 5.0027 4.9424 4.6842 4.8188 4.6587 4.8667 4.8516 4.6023 5.1151 5.0186 4.6208 4.8267 4.8181 5.0868 4.6571 4.7639 5.1218 -0.4970 -0.2689 -0.2672 -0.2770 -0.4248 -0.3145 -0.1609 -0.3497 -0.3497 -0.1609 -0.3145 -0.4248 -0.2770 -0.5350 -0.2672 -0.2689 -0.4970 0.1212 0.1189 0.1427 0.1309 0.1131 0.1063 0.1026 0.1063 0.1131 0.1309 0.1427 0.1189 0.1212 0.1026 0.1347 0.1347</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="198">0.0244 0.0266 0.0268 0.0173 0.0232 0.0274 0.0275 0.0264 0.0182 0.0255 0.0285 0.0273 0.0265 0.0245 0.0262 0.0258 0.0248 3.5045 0.0210 3.6835 0.0218 3.6651 0.0257 0.0236 0.0168 0.0254 0.0366 3.4987 0.0250 3.7421 0.0224 0.0000 0.0243 0.0000 0.0000 0.0266 0.0000 0.0243 0.0226 3.6490 3.5446 3.5871 3.5944 3.6060 0.0000 0.0265 0.0233 0.0000 0.0281 0.0000 0.0265 0.0138 0.0215 0.0238 0.0000 0.0247 0.0000 0.0237 0.0000 0.0000 0.0237 0.0215 0.0138 0.0265 0.0281 0.0233 0.0265 0.0226 0.0243 0.0224 0.0366 0.0254 0.0168 0.0236 0.0257 0.0258 0.0262 0.0245 0.0265 0.0273 0.0285 0.0255 0.0182 0.0264 0.0275 0.0274 0.0232 0.0173 0.0268 0.0266 0.0244 3.6060 3.5944 3.5871 3.5446 3.6490 3.7421 3.6651 3.6835 3.5045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0267 0.0227 0.0248 0.0225 0.0273 0.0272 0.0265 0.0183 0.0252 0.0283 0.0275 0.0264 0.0243 0.0262 0.0256 0.0253 0.0258 0.0369 0.0224 0.0244 0.0258 0.0281 0.0266 0.0145 0.0236 0.0236 0.0252 0.0237 0.0145 0.0266 0.0281 0.0258 0.0244 0.0258 0.0244 0.0224 0.0254 0.0369 0.0258 0.0253 0.0220 0.0206 0.0243 0.0256 0.0262 0.0243 0.0264 0.0275 0.0283 0.0252 0.0183 0.0265 0.0272 0.0273 0.0225 0.0248 0.0227 0.0267 3.5085 3.6840 3.6292 3.6491 3.5569 3.5562 3.6762 3.6136 3.6136 3.6762 3.5562 3.5569 3.6491 3.5028 3.6292 3.6840 3.5085 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>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="198">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="198">O O O O O O O O O O O O O O O O O Mo O Mo O Mo O O O O O Mo O Mo O H O H H O H O O Mo Mo Mo Mo Mo H O O H O H O O O O H O H O H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo H H H H H H H H H H H H H H H H</array>
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                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-150.12066330 41.23981456 -0.00000000</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">155.68216293</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-131.13820893 638.09692867 -0.00000000 -262.31020356 0.00000000 393.44841248</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1055.4480</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-534.8225</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">1198.2077</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1009.7707</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-30.3502</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1432.1836</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
