<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">MIN</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP scrf=(cpcm,solvent=acetonitrile)</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04700049"
                              y3="2.46764659"
                              z3="-2.84153713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19041548"
                              y3="1.63762514"
                              z3="-2.83902621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75392003"
                              y3="0.29309047"
                              z3="-2.83662905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34008117"
                              y3="0.29308938"
                              z3="-2.83662658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.90358529"
                              y3="1.63762738"
                              z3="-2.83902389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04700216"
                              y3="3.54623497"
                              z3="-2.86662514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21625396"
                              y3="1.97045713"
                              z3="-2.86653746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.38767532"
                              y3="-0.57965652"
                              z3="-2.86647297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7063234"
                              y3="-0.57965542"
                              z3="-2.86647165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.87774751"
                              y3="1.97046032"
                              z3="-2.86653573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04698869"
                              y3="1.26531577"
                              z3="-0.70701047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04933984"
                              y3="0.06298673"
                              z3="1.42751734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19113754"
                              y3="0.89522817"
                              z3="1.42502432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.9043111"
                              y3="0.89078315"
                              z3="1.42498671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05142807"
                              y3="-1.01559967"
                              z3="1.45260515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75203498"
                              y3="2.23891229"
                              z3="1.42263171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21761858"
                              y3="0.56437983"
                              z3="1.4525165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33819818"
                              y3="2.23616556"
                              z3="1.42258321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.87912006"
                              y3="0.55596736"
                              z3="1.45251678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.38410113"
                              y3="3.11288267"
                              z3="1.45245331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.70275433"
                              y3="3.10768431"
                              z3="1.45245127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nC3C3C3C3C3HHHHHFeC3C3C3HC3HC3HHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;;;s12;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:-3.047,2.4676,-2.8415;-4.1904,1.6376,-2.839;-3.7539,.2931,-2.8366;-2.3401,.2931,-2.8366;-1.9036,1.6376,-2.839;-3.047,3.5462,-2.8666;-5.2163,1.9705,-2.8665;-4.3877,-.5797,-2.8665;-1.7063,-.5797,-2.8665;-.8777,1.9705,-2.8665;-3.047,1.2653,-.707;-3.0493,.063,1.4275;-4.1911,.8952,1.425;-1.9043,.8908,1.425;-3.0514,-1.0156,1.4526;-3.752,2.2389,1.4226;-5.2176,.5644,1.4525;-2.3382,2.2362,1.4226;-.8791,.556,1.4525;-4.3841,3.1129,1.4525;-1.7028,3.1077,1.4525;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.024669643293</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">1.117859852488</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.059195992039 0.012622255035 0.047347423919 0.018170611297</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524275 -0.001644378 -0.001395126 -0.001304107 0.000155183 0.001711877 0.015847849 0.016192456 0.018004430 0.018101727 0.023513382 0.036315335 0.036472085 0.036792798 0.037079900 0.039204322 0.041897373 0.046449310 0.050746045 0.050844249 0.053542553 0.057480463 0.057914538 0.061362853 0.072230733 0.075213647 0.084120102 0.085289321 0.086366677 0.158353291 0.159818338 0.183859280 0.188656850 0.193883282 0.196784425 0.216954492 0.217136601 0.221731977 0.224636438 0.341548961 0.342505838 0.479695842 0.479791509 0.481132184 0.483861681 0.715178505 0.741261762 1.139385374 1.139956399 1.167235084 1.171054805 1.293350672 1.293551305 1.294254630 1.296523157 1.299662846 1.327229726</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04699813"
                              y3="2.47048414"
                              z3="-2.80191881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19258216"
                              y3="1.63941283"
                              z3="-2.79574809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75544439"
                              y3="0.29217817"
                              z3="-2.78931296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33854883"
                              y3="0.29217702"
                              z3="-2.78930691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.9014123"
                              y3="1.63941549"
                              z3="-2.7957452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04700134"
                              y3="3.55485745"
                              z3="-2.86068672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22398774"
                              y3="1.9737414"
                              z3="-2.85970959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39238524"
                              y3="-0.58540687"
                              z3="-2.85866793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.70160402"
                              y3="-0.58540446"
                              z3="-2.85866316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8700086"
                              y3="1.97374896"
                              z3="-2.85970386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04697907"
                              y3="1.26531504"
                              z3="-0.70701335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04935005"
                              y3="0.06014911"
                              z3="1.38789965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19331331"
                              y3="0.89344643"
                              z3="1.38177174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.90214716"
                              y3="0.8889892"
                              z3="1.38168369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05145207"
                              y3="-1.02422216"
                              z3="1.44666692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75356041"
                              y3="2.23982921"
                              z3="1.37534381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22536369"
                              y3="0.56110864"
                              z3="1.44569166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33666715"
                              y3="2.23707378"
                              z3="1.37523578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.87139233"
                              y3="0.55266568"
                              z3="1.44568231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.38880766"
                              y3="3.11864191"
                              z3="1.44465419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69803166"
                              y3="3.11342466"
                              z3="1.44463684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nC3C3C3C3C3HHHHHFeC3C3C3HC3HC3HHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;;;s12;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:-3.047,2.4705,-2.8019;-4.1926,1.6394,-2.7957;-3.7554,.2922,-2.7893;-2.3385,.2922,-2.7893;-1.9014,1.6394,-2.7957;-3.047,3.5549,-2.8607;-5.224,1.9737,-2.8597;-4.3924,-.5854,-2.8587;-1.7016,-.5854,-2.8587;-.87,1.9737,-2.8597;-3.047,1.2653,-.707;-3.0494,.0601,1.3879;-4.1933,.8934,1.3818;-1.9021,.889,1.3817;-3.0515,-1.0242,1.4467;-3.7536,2.2398,1.3753;-5.2254,.5611,1.4457;-2.3367,2.2371,1.3752;-.8714,.5527,1.4457;-4.3888,3.1186,1.4447;-1.698,3.1134,1.4446;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.036568554083</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">1.043299191135</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.046791907681 0.009855777777 0.064802911959 0.026206541890</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524260 -0.001644325 -0.001395124 -0.001240633 0.000174095 0.001727772 0.015847849 0.016192459 0.018004500 0.018102650 0.023513382 0.036315335 0.036472086 0.036792786 0.037079977 0.041897372 0.046449307 0.048755375 0.050745557 0.050858768 0.053542554 0.057480479 0.057914538 0.061362892 0.072230735 0.075251673 0.084120297 0.085290930 0.086366676 0.158355757 0.159818563 0.183859300 0.188809698 0.193883351 0.196784425 0.216958650 0.217136523 0.217751921 0.224636438 0.341548971 0.342505838 0.479695886 0.479791510 0.481174171 0.483835903 0.715180118 0.741262112 1.139385373 1.139956399 1.167239231 1.171054784 1.293347817 1.293520295 1.293909812 1.296523144 1.309321257 1.327229726</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04699832"
                              y3="2.47305437"
                              z3="-2.74690405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19390249"
                              y3="1.64158669"
                              z3="-2.73717746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75644345"
                              y3="0.29269323"
                              z3="-2.72451224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33754311"
                              y3="0.29268645"
                              z3="-2.72451914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.90008921"
                              y3="1.64157699"
                              z3="-2.73718162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04700022"
                              y3="3.55848234"
                              z3="-2.83859153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22609842"
                              y3="1.9761028"
                              z3="-2.83498579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39357581"
                              y3="-0.58542746"
                              z3="-2.83054609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.70040485"
                              y3="-0.58542794"
                              z3="-2.83054569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86789791"
                              y3="1.97611128"
                              z3="-2.83498516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04693082"
                              y3="1.26531457"
                              z3="-0.70700981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04936412"
                              y3="0.05757908"
                              z3="1.33288352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.1946397"
                              y3="0.89127848"
                              z3="1.32321047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.9008302"
                              y3="0.88682191"
                              z3="1.323108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05146796"
                              y3="-1.02784692"
                              z3="1.42457193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75456787"
                              y3="2.23931402"
                              z3="1.3105409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22748125"
                              y3="0.55874961"
                              z3="1.42098191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33566962"
                              y3="2.23656433"
                              z3="1.31044997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.86928845"
                              y3="0.55030105"
                              z3="1.42095002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.39000454"
                              y3="3.11866597"
                              z3="1.41654652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69683898"
                              y3="3.11344475"
                              z3="1.41650537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nC3C3C3C3C3HHHHHFeC3C3C3HC3HC3HHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;;;s12;s12;s12;s13;s13;s14s16;s14;s16;s18;/rC:-3.047,2.4731,-2.7469;-4.1939,1.6416,-2.7372;-3.7564,.2927,-2.7245;-2.3375,.2927,-2.7245;-1.9001,1.6416,-2.7372;-3.047,3.5585,-2.8386;-5.2261,1.9761,-2.835;-4.3936,-.5854,-2.8305;-1.7004,-.5854,-2.8305;-.8679,1.9761,-2.835;-3.0469,1.2653,-.707;-3.0494,.0576,1.3329;-4.1946,.8913,1.3232;-1.9008,.8868,1.3231;-3.0515,-1.0278,1.4246;-3.7546,2.2393,1.3105;-5.2275,.5587,1.421;-2.3357,2.2366,1.3104;-.8693,.5503,1.421;-4.39,3.1187,1.4165;-1.6968,3.1134,1.4165;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.050534688001</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.950399460920</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.049392547972 0.008134571351 0.079034312920 0.037796539709</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524258 -0.001644329 -0.001395123 -0.001005123 0.000600011 0.001750280 0.015847849 0.016192461 0.018004597 0.018107734 0.023513382 0.036315336 0.036472086 0.036792754 0.037080009 0.041897373 0.046449125 0.050729435 0.050743681 0.051911911 0.053542553 0.057481098 0.057914538 0.061362938 0.072230736 0.075520651 0.084120339 0.085289382 0.086366677 0.158358283 0.159818952 0.183859138 0.189110778 0.193883339 0.196784425 0.216957572 0.217136296 0.217579475 0.224636438 0.341549053 0.342505838 0.479695882 0.479791510 0.481116735 0.483777230 0.715276453 0.741262119 1.139385374 1.139956403 1.167251068 1.171054733 1.293347293 1.293477688 1.293932051 1.296523126 1.317649193 1.327229725</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04696956"
                              y3="2.47549846"
                              z3="-2.67736916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19365889"
                              y3="1.64441175"
                              z3="-2.66600661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75657776"
                              y3="0.29511129"
                              z3="-2.645617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33741151"
                              y3="0.29510998"
                              z3="-2.64554452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.9003084"
                              y3="1.64444099"
                              z3="-2.66586961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04699051"
                              y3="3.55905204"
                              z3="-2.78646125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22402418"
                              y3="1.97824945"
                              z3="-2.77851246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39234555"
                              y3="-0.58102087"
                              z3="-2.76590892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.70163059"
                              y3="-0.58101568"
                              z3="-2.76588866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86994105"
                              y3="1.97826315"
                              z3="-2.77846898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04682853"
                              y3="1.26531599"
                              z3="-0.70701552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04936252"
                              y3="0.05513481"
                              z3="1.26335041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.1944328"
                              y3="0.88844674"
                              z3="1.2521099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.90108557"
                              y3="0.88396385"
                              z3="1.25173024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.051482"
                              y3="-1.02841662"
                              z3="1.37244149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75472857"
                              y3="2.23688604"
                              z3="1.23170507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22544181"
                              y3="0.55659785"
                              z3="1.3645506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33556434"
                              y3="2.23415069"
                              z3="1.23141566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8713661"
                              y3="0.5481538"
                              z3="1.36439225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.38879827"
                              y3="3.11425175"
                              z3="1.35194213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69808877"
                              y3="3.10904015"
                              z3="1.35181494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-3-7-8(4-1)11(7)9-5-2-6-10(9)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nC3C3CCC3HHHHHFeC3C3C3HCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s3s4;;s12;s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.047,2.4755,-2.6774;-4.1937,1.6444,-2.666;-3.7566,.2951,-2.6456;-2.3374,.2951,-2.6455;-1.9003,1.6444,-2.6659;-3.047,3.5591,-2.7865;-5.224,1.9782,-2.7785;-4.3923,-.581,-2.7659;-1.7016,-.581,-2.7659;-.8699,1.9783,-2.7785;-3.0468,1.2653,-.707;-3.0494,.0551,1.2634;-4.1944,.8884,1.2521;-1.9011,.884,1.2517;-3.0515,-1.0284,1.3724;-3.7547,2.2369,1.2317;-5.2254,.5566,1.3646;-2.3356,2.2342,1.2314;-.8714,.5482,1.3644;-4.3888,3.1143,1.3519;-1.6981,3.109,1.3518;/R:/0/N:1,12,2,5,13,14,3,4,16,18,11/E:(1,2)(3,4,5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.067326064338</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.876166735630</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.045978921988 0.007076538586 0.111702767785 0.054511677999</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524242 -0.001644174 -0.001395122 -0.000920146 0.001781178 0.001803596 0.015847849 0.016192487 0.018004738 0.018132996 0.023513381 0.036315320 0.036472086 0.036792672 0.037072939 0.040449893 0.041897374 0.046449857 0.050742216 0.050853292 0.053542553 0.057481902 0.057914537 0.061364354 0.072230741 0.075605958 0.084120395 0.085284662 0.086366676 0.158617989 0.159819316 0.183858765 0.190283074 0.193883453 0.196784425 0.216954918 0.217136451 0.219245943 0.224636437 0.341550309 0.342505838 0.479695932 0.479791512 0.481505679 0.483733038 0.715496232 0.741261898 1.139385374 1.139956537 1.168504377 1.171054653 1.293352396 1.293456806 1.294085567 1.296523113 1.314656003 1.327229725</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04707414"
                              y3="2.48147093"
                              z3="-2.59611993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19324884"
                              y3="1.64951261"
                              z3="-2.57552773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75735274"
                              y3="0.29928177"
                              z3="-2.54933958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33635982"
                              y3="0.29925416"
                              z3="-2.54959602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.90061423"
                              y3="1.6493419"
                              z3="-2.57566691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04698753"
                              y3="3.56346103"
                              z3="-2.69810748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22322811"
                              y3="1.98186116"
                              z3="-2.68036221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39247197"
                              y3="-0.57667954"
                              z3="-2.65420615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7013277"
                              y3="-0.57673795"
                              z3="-2.65430491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.87070612"
                              y3="1.98187261"
                              z3="-2.68035056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04707528"
                              y3="1.26531407"
                              z3="-0.70700059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04954226"
                              y3="0.04916338"
                              z3="1.18209855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19409421"
                              y3="0.88334482"
                              z3="1.16174933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.90146256"
                              y3="0.87906489"
                              z3="1.16140064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05154722"
                              y3="-1.03282509"
                              z3="1.28408935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75558543"
                              y3="2.23271789"
                              z3="1.13550689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22471606"
                              y3="0.5529805"
                              z3="1.26654824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33459472"
                              y3="2.2300035"
                              z3="1.13538207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.87220127"
                              y3="0.54455025"
                              z3="1.26612789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.38899264"
                              y3="3.10992371"
                              z3="1.24034469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69785445"
                              y3="3.10474896"
                              z3="1.24012443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0471,2.4815,-2.5961;-4.1932,1.6495,-2.5755;-3.7574,.2993,-2.5493;-2.3364,.2993,-2.5496;-1.9006,1.6493,-2.5757;-3.047,3.5635,-2.6981;-5.2232,1.9819,-2.6804;-4.3925,-.5767,-2.6542;-1.7013,-.5767,-2.6543;-.8707,1.9819,-2.6804;-3.0471,1.2653,-.707;-3.0495,.0492,1.1821;-4.1941,.8833,1.1617;-1.9015,.8791,1.1614;-3.0515,-1.0328,1.2841;-3.7556,2.2327,1.1355;-5.2247,.553,1.2665;-2.3346,2.23,1.1354;-.8722,.5446,1.2661;-4.389,3.1099,1.2403;-1.6979,3.1047,1.2401;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.088340421427</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.819778668340</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.041872100170 0.005817528441 0.131029064425 0.059670364208</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524243 -0.001644167 -0.001395120 -0.000794018 0.001834615 0.004677566 0.015847850 0.016193765 0.018004916 0.018134522 0.023513381 0.036314332 0.036472086 0.036570225 0.036792447 0.037113586 0.041897375 0.046450503 0.050742635 0.051019640 0.053542554 0.057482683 0.057914539 0.061384222 0.072230756 0.075596943 0.084120574 0.085276511 0.086366677 0.158767308 0.159819223 0.183858151 0.191593458 0.193884141 0.196784426 0.216953095 0.217136684 0.221230467 0.224636437 0.341571894 0.342505839 0.479696065 0.479791515 0.481491396 0.483751619 0.715708065 0.741260971 1.139385375 1.139957756 1.169924933 1.171054901 1.293355850 1.293463856 1.294243381 1.296523121 1.319426092 1.327229726</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04600978"
                              y3="2.48414366"
                              z3="-2.51488299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19436361"
                              y3="1.65220966"
                              z3="-2.49411905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75843685"
                              y3="0.30070771"
                              z3="-2.45939008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33640362"
                              y3="0.30107803"
                              z3="-2.45833685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89954561"
                              y3="1.65390183"
                              z3="-2.49426287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.0468546"
                              y3="3.56895145"
                              z3="-2.58614463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22560181"
                              y3="1.98897275"
                              z3="-2.55984978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39717165"
                              y3="-0.57683471"
                              z3="-2.52389943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.69712457"
                              y3="-0.57621563"
                              z3="-2.5233188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86794165"
                              y3="1.98943116"
                              z3="-2.56010971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04647653"
                              y3="1.26531495"
                              z3="-0.70706488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.04853602"
                              y3="0.04648742"
                              z3="1.10086792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19523969"
                              y3="0.88067008"
                              z3="1.08042297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.90042496"
                              y3="0.87448323"
                              z3="1.07993738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05149149"
                              y3="-1.03831643"
                              z3="1.17212452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75669337"
                              y3="2.23129306"
                              z3="1.04558194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22712425"
                              y3="0.54588578"
                              z3="1.14615498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33466118"
                              y3="2.2281798"
                              z3="1.04412588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.86947002"
                              y3="0.5369748"
                              z3="1.14576931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.39375287"
                              y3="3.11005334"
                              z3="1.11008882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69371317"
                              y3="3.10425365"
                              z3="1.10909537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.046,2.4841,-2.5149;-4.1944,1.6522,-2.4941;-3.7584,.3007,-2.4594;-2.3364,.3011,-2.4583;-1.8995,1.6539,-2.4943;-3.0469,3.569,-2.5861;-5.2256,1.989,-2.5598;-4.3972,-.5768,-2.5239;-1.6971,-.5762,-2.5233;-.8679,1.9894,-2.5601;-3.0465,1.2653,-.7071;-3.0485,.0465,1.1009;-4.1952,.8807,1.0804;-1.9004,.8745,1.0799;-3.0515,-1.0383,1.1721;-3.7567,2.2313,1.0456;-5.2271,.5459,1.1462;-2.3347,2.2282,1.0441;-.8695,.537,1.1458;-4.3938,3.1101,1.1101;-1.6937,3.1043,1.1091;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.104884870959</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.790072364199</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.026875490509 0.003770544986 0.127911917766 0.049962992324</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002524167 -0.001644060 -0.001395119 -0.000755499 0.001893294 0.008258081 0.015847849 0.016245579 0.018005054 0.018134975 0.023513401 0.036316919 0.036472084 0.036792090 0.037079093 0.040551283 0.041897464 0.046452094 0.050744935 0.051059650 0.053542580 0.057482675 0.057914566 0.062257870 0.072231353 0.075747447 0.084124888 0.085266818 0.086366676 0.158771867 0.159818404 0.183856796 0.192041746 0.193914419 0.196784426 0.216955389 0.217136708 0.221483011 0.224636436 0.342384886 0.342506018 0.479696061 0.479791516 0.481563553 0.483819587 0.715983338 0.741260148 1.139385387 1.140009942 1.170797591 1.171055419 1.293356776 1.293523393 1.294704817 1.296523143 1.318740835 1.327229729</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.05409092"
                              y3="2.48718104"
                              z3="-2.47360801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19501692"
                              y3="1.66244087"
                              z3="-2.44824013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75539814"
                              y3="0.30439686"
                              z3="-2.40656095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33066037"
                              y3="0.30154812"
                              z3="-2.41410407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8987827"
                              y3="1.64973499"
                              z3="-2.4455613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04796642"
                              y3="3.5757952"
                              z3="-2.48051522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.23105095"
                              y3="1.99750591"
                              z3="-2.44926076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.39946592"
                              y3="-0.57471094"
                              z3="-2.39605368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.69016042"
                              y3="-0.5793468"
                              z3="-2.40257186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86545689"
                              y3="1.99434373"
                              z3="-2.44677026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04843309"
                              y3="1.26536593"
                              z3="-0.70657256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.05668563"
                              y3="0.04346731"
                              z3="1.05967458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19597761"
                              y3="0.87041428"
                              z3="1.03465979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89974638"
                              y3="0.87865112"
                              z3="1.03107558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05270179"
                              y3="-1.045156"
                              z3="1.06658121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75373136"
                              y3="2.22758564"
                              z3="0.99264199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.23266233"
                              y3="0.53737552"
                              z3="1.03577406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.32900346"
                              y3="2.22771106"
                              z3="0.9997027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.86709192"
                              y3="0.53202825"
                              z3="1.03219433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.39613109"
                              y3="3.10790989"
                              z3="0.9821769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.68682299"
                              y3="3.10738362"
                              z3="0.98812767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0541,2.4872,-2.4736;-4.195,1.6624,-2.4482;-3.7554,.3044,-2.4066;-2.3307,.3015,-2.4141;-1.8988,1.6497,-2.4456;-3.048,3.5758,-2.4805;-5.2311,1.9975,-2.4493;-4.3995,-.5747,-2.3961;-1.6902,-.5793,-2.4026;-.8655,1.9943,-2.4468;-3.0484,1.2654,-.7066;-3.0567,.0435,1.0597;-4.196,.8704,1.0347;-1.8997,.8787,1.0311;-3.0527,-1.0452,1.0666;-3.7537,2.2276,.9926;-5.2327,.5374,1.0358;-2.329,2.2277,.9997;-.8671,.532,1.0322;-4.3961,3.1079,.9822;-1.6868,3.1074,.9881;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.111867901311</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.779032590224</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.029673119682 0.005748055408 0.102469623133 0.039882790048</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002523570 -0.001643479 -0.001395047 -0.000654603 0.001941335 0.008029488 0.015847855 0.017644726 0.018005162 0.018142845 0.023514882 0.036472048 0.036521449 0.036791678 0.037080568 0.040814095 0.041899520 0.046453512 0.050745584 0.051060045 0.053543059 0.057489414 0.057914700 0.072217764 0.075710386 0.083855671 0.085256674 0.086365887 0.096009371 0.158768948 0.159817035 0.183855787 0.192095760 0.195072587 0.196784344 0.216959387 0.217140159 0.220468672 0.224636464 0.342505623 0.388134629 0.479702075 0.479791449 0.481902435 0.483857229 0.716239282 0.741259483 1.139383739 1.143040310 1.170784284 1.171054484 1.293412898 1.293561867 1.294404747 1.296523047 1.327229048 1.333399466</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.0200945"
                              y3="2.47566599"
                              z3="-2.41565177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19627033"
                              y3="1.61851114"
                              z3="-2.39218613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77536025"
                              y3="0.28142844"
                              z3="-2.39847681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34663843"
                              y3="0.29354928"
                              z3="-2.36716014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89732398"
                              y3="1.66841956"
                              z3="-2.4018091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04379323"
                              y3="3.56659714"
                              z3="-2.37974159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22684921"
                              y3="1.97984294"
                              z3="-2.35639594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.41321314"
                              y3="-0.60191202"
                              z3="-2.35936314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.69442153"
                              y3="-0.58192217"
                              z3="-2.32393337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85689813"
                              y3="1.99514467"
                              z3="-2.36424407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04433758"
                              y3="1.26467983"
                              z3="-0.70946787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.02252464"
                              y3="0.05492553"
                              z3="1.00019559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.1970668"
                              y3="0.91446549"
                              z3="0.97818003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89808672"
                              y3="0.86007173"
                              z3="0.98719645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.04843915"
                              y3="-1.03596251"
                              z3="0.96411158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77353781"
                              y3="2.25062698"
                              z3="0.98590531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22835619"
                              y3="0.55515602"
                              z3="0.94251246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34481615"
                              y3="2.23579976"
                              z3="0.95444416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85830916"
                              y3="0.5312847"
                              z3="0.94967667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.40971414"
                              y3="3.13518146"
                              z3="0.94728286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.69098624"
                              y3="3.11007165"
                              z3="0.91171482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0201,2.4757,-2.4157;-4.1963,1.6185,-2.3922;-3.7754,.2814,-2.3985;-2.3466,.2935,-2.3672;-1.8973,1.6684,-2.4018;-3.0438,3.5666,-2.3797;-5.2268,1.9798,-2.3564;-4.4132,-.6019,-2.3594;-1.6944,-.5819,-2.3239;-.8569,1.9951,-2.3642;-3.0443,1.2647,-.7095;-3.0225,.0549,1.0002;-4.1971,.9145,.9782;-1.8981,.8601,.9872;-3.0484,-1.036,.9641;-3.7735,2.2506,.9859;-5.2284,.5552,.9425;-2.3448,2.2358,.9544;-.8583,.5313,.9497;-4.4097,3.1352,.9473;-1.691,3.1101,.9117;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.108142501871</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.773195152095</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.129487026501 0.020268702446 0.030180313623 0.012002443201</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002525273 -0.001643727 -0.001395016 -0.000586063 0.001973946 0.012088666 0.015847787 0.018005203 0.018115263 0.018280200 0.023521156 0.036471249 0.036657918 0.036792439 0.037080332 0.041055992 0.041903142 0.046456793 0.050743756 0.051113636 0.053544454 0.057503749 0.057913364 0.072213544 0.075782307 0.084049947 0.085248066 0.086365106 0.154746754 0.158959205 0.159819561 0.183856891 0.192384632 0.196782728 0.200099468 0.216959763 0.217154219 0.220047346 0.224636600 0.342502713 0.479643361 0.479789211 0.481595733 0.483812673 0.674215144 0.716156529 0.741261581 1.139356318 1.166282301 1.171053863 1.172063785 1.293514476 1.293562195 1.296519626 1.300239053 1.327222547 1.338575865</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.05027481"
                              y3="2.47720113"
                              z3="-2.41569544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.1981885"
                              y3="1.643883"
                              z3="-2.40286316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75967512"
                              y3="0.28544168"
                              z3="-2.38206692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33100051"
                              y3="0.28667372"
                              z3="-2.37791535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89618762"
                              y3="1.64318507"
                              z3="-2.3961375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.0487865"
                              y3="3.56643504"
                              z3="-2.38557163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.23317781"
                              y3="1.98240715"
                              z3="-2.37161642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.40289837"
                              y3="-0.59348324"
                              z3="-2.36190447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.68764307"
                              y3="-0.59122564"
                              z3="-2.34695901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86279786"
                              y3="1.98802049"
                              z3="-2.36541898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04551093"
                              y3="1.26605756"
                              z3="-0.70434052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.05265021"
                              y3="0.0534"
                              z3="1.0014852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19883629"
                              y3="0.8889197"
                              z3="0.98868923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89695295"
                              y3="0.88509468"
                              z3="0.9816607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05337089"
                              y3="-1.03582965"
                              z3="0.97036289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75775211"
                              y3="2.24643895"
                              z3="0.96790821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.23450121"
                              y3="0.55245699"
                              z3="0.95715134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.32912964"
                              y3="2.24248706"
                              z3="0.96357887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8642252"
                              y3="0.53829747"
                              z3="0.95063484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.39933048"
                              y3="3.12657043"
                              z3="0.94841673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.68414722"
                              y3="3.11919401"
                              z3="0.93339135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0503,2.4772,-2.4157;-4.1982,1.6439,-2.4029;-3.7597,.2854,-2.3821;-2.331,.2867,-2.3779;-1.8962,1.6432,-2.3961;-3.0488,3.5664,-2.3856;-5.2332,1.9824,-2.3716;-4.4029,-.5935,-2.3619;-1.6876,-.5912,-2.347;-.8628,1.988,-2.3654;-3.0455,1.2661,-.7043;-3.0527,.0534,1.0015;-4.1988,.8889,.9887;-1.897,.8851,.9817;-3.0534,-1.0358,.9704;-3.7578,2.2464,.9679;-5.2345,.5525,.9572;-2.3291,2.2425,.9636;-.8642,.5383,.9506;-4.3993,3.1266,.9484;-1.6841,3.1192,.9334;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113061934687</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.772789009744</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009493654403 0.002521401323 0.042195719391 0.017310247128</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002521045 -0.001636488 -0.001393016 0.001971068 0.003743041 0.012322055 0.015848946 0.018005242 0.018163538 0.018276732 0.023710774 0.036472075 0.036672226 0.036792524 0.037087388 0.041880837 0.045813409 0.049875813 0.050744518 0.052092393 0.053949366 0.057870634 0.060602390 0.073591424 0.082066401 0.085246819 0.086246464 0.088933258 0.157049579 0.158922546 0.159819568 0.183856749 0.192541574 0.196784291 0.200699052 0.216955460 0.217154243 0.222016613 0.224659486 0.342505872 0.479649643 0.479791460 0.482912367 0.483830632 0.713136843 0.717923069 0.741260848 1.139385600 1.170755778 1.171055660 1.175436770 1.293535102 1.293565232 1.296539218 1.299845392 1.327333117 1.334320917</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.04815989"
                              y3="2.49494403"
                              z3="-2.44976384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19814051"
                              y3="1.66009766"
                              z3="-2.41747473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.75941707"
                              y3="0.30374854"
                              z3="-2.366649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.33155303"
                              y3="0.30577474"
                              z3="-2.36949229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89640365"
                              y3="1.66363068"
                              z3="-2.42156774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.04981641"
                              y3="3.58357943"
                              z3="-2.42776735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.23288556"
                              y3="1.99819154"
                              z3="-2.38577702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.40023035"
                              y3="-0.57626194"
                              z3="-2.32503824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.6883965"
                              y3="-0.57233981"
                              z3="-2.32750864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.86265278"
                              y3="2.0048514"
                              z3="-2.3894043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05015257"
                              y3="1.26491907"
                              z3="-0.71272197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.05067668"
                              y3="0.03560751"
                              z3="1.03329765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19910939"
                              y3="0.87286606"
                              z3="1.00336003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89713691"
                              y3="0.86482178"
                              z3="1.00688154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.05450547"
                              y3="-1.05302123"
                              z3="1.01048461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.75765707"
                              y3="2.22827655"
                              z3="0.9553739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.23451909"
                              y3="0.53679189"
                              z3="0.9717209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.32978238"
                              y3="2.22352949"
                              z3="0.9577861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8640448"
                              y3="0.5216034"
                              z3="0.97470814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.39678507"
                              y3="3.10953315"
                              z3="0.9151516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.6850121"
                              y3="3.10048164"
                              z3="0.91719065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0482,2.4949,-2.4498;-4.1981,1.6601,-2.4175;-3.7594,.3037,-2.3666;-2.3316,.3058,-2.3695;-1.8964,1.6636,-2.4216;-3.0498,3.5836,-2.4278;-5.2329,1.9982,-2.3858;-4.4002,-.5763,-2.325;-1.6884,-.5723,-2.3275;-.8627,2.0049,-2.3894;-3.0502,1.2649,-.7127;-3.0507,.0356,1.0333;-4.1991,.8729,1.0034;-1.8971,.8648,1.0069;-3.0545,-1.053,1.0105;-3.7577,2.2283,.9554;-5.2345,.5368,.9717;-2.3298,2.2235,.9578;-.864,.5216,.9747;-4.3968,3.1095,.9152;-1.685,3.1005,.9172;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113084193520</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774818464665</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014537346805 0.002783173652 0.058521767977 0.024500720867</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.002521146 -0.001636305 -0.001382430 0.001970878 0.008419328 0.012008838 0.015853371 0.018005248 0.018169230 0.018307518 0.024587440 0.036472785 0.036669002 0.036791263 0.037087050 0.042273728 0.044964251 0.047806456 0.050743910 0.052259560 0.054297664 0.057838375 0.060196043 0.073745943 0.083831393 0.085247333 0.086283822 0.139976005 0.157772588 0.159808256 0.159827243 0.183854618 0.196732662 0.198575355 0.200639515 0.216954529 0.217157668 0.220896224 0.224742460 0.342516572 0.479661161 0.479791762 0.483435380 0.483827258 0.706163491 0.716643662 0.741256824 1.139386087 1.171054051 1.172444189 1.173862807 1.293513371 1.293560671 1.296592794 1.313517294 1.328251414 1.334177470</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.02662904"
                              y3="2.48640218"
                              z3="-2.42783316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19157765"
                              y3="1.67194872"
                              z3="-2.39752539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77695056"
                              y3="0.30832776"
                              z3="-2.38876334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34916069"
                              y3="0.28580754"
                              z3="-2.41152434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89094305"
                              y3="1.63512562"
                              z3="-2.43358977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.00797321"
                              y3="3.57490701"
                              z3="-2.39189554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21870708"
                              y3="2.0324101"
                              z3="-2.34709468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43496119"
                              y3="-0.55836718"
                              z3="-2.34376541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.72144682"
                              y3="-0.60277207"
                              z3="-2.38603041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85187564"
                              y3="1.95862525"
                              z3="-2.41065792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04420275"
                              y3="1.26799001"
                              z3="-0.69262107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.02921588"
                              y3="0.04448012"
                              z3="1.04327252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19213962"
                              y3="0.8603414"
                              z3="0.99255357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89224736"
                              y3="0.89264671"
                              z3="1.02794354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01272454"
                              y3="-1.04399139"
                              z3="1.02652011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.7757328"
                              y3="2.22350352"
                              z3="0.9499193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21991128"
                              y3="0.5017912"
                              z3="0.94705858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34701799"
                              y3="2.24327608"
                              z3="0.97214114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85386677"
                              y3="0.56706193"
                              z3="1.00968028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.43216211"
                              y3="3.09143217"
                              z3="0.88670592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71759128"
                              y3="3.13067891"
                              z3="0.92829607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0266,2.4864,-2.4278;-4.1916,1.6719,-2.3975;-3.777,.3083,-2.3888;-2.3492,.2858,-2.4115;-1.8909,1.6351,-2.4336;-3.008,3.5749,-2.3919;-5.2187,2.0324,-2.3471;-4.435,-.5584,-2.3438;-1.7214,-.6028,-2.386;-.8519,1.9586,-2.4107;-3.0442,1.268,-.6926;-3.0292,.0445,1.0433;-4.1921,.8603,.9926;-1.8922,.8926,1.0279;-3.0127,-1.044,1.0265;-3.7757,2.2235,.9499;-5.2199,.5018,.9471;-2.347,2.2433,.9721;-.8539,.5671,1.0097;-4.4322,3.0914,.8867;-1.7176,3.1307,.9283;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.112956520989</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.775023926048</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.029769305835 0.004474010260 0.025203977734 0.008166728397</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.013251729 -0.001600455 -0.001216757 0.001965608 0.004733793 0.012147363 0.015845652 0.018005007 0.018078150 0.018262340 0.025778330 0.031295929 0.036479050 0.036678905 0.036791977 0.037091209 0.045985511 0.048365466 0.050079467 0.050744235 0.055061979 0.056055696 0.060116820 0.068429151 0.083216390 0.085222851 0.085445626 0.156220547 0.158717473 0.159798712 0.183855763 0.189970379 0.196064755 0.200077281 0.214461823 0.216955357 0.218326255 0.224291207 0.299607401 0.343761693 0.479758815 0.481418451 0.483317471 0.483936914 0.704251653 0.715786876 0.741323974 1.139416396 1.167605017 1.171066847 1.173983962 1.278096726 1.293556348 1.294533116 1.305756793 1.332886156 1.334487311</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03028751"
                              y3="2.48010593"
                              z3="-2.422488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19195942"
                              y3="1.66699412"
                              z3="-2.40099802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77757003"
                              y3="0.30347667"
                              z3="-2.39919559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34798972"
                              y3="0.28188357"
                              z3="-2.41080236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89350244"
                              y3="1.63030354"
                              z3="-2.42009047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01153955"
                              y3="3.56858264"
                              z3="-2.39237853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.2176872"
                              y3="2.02886451"
                              z3="-2.35238246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43447457"
                              y3="-0.56213626"
                              z3="-2.3490239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71768358"
                              y3="-0.60337555"
                              z3="-2.38405388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85656011"
                              y3="1.95952262"
                              z3="-2.4052748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.02285412"
                              y3="1.25038812"
                              z3="-0.71056752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.0333391"
                              y3="0.05205152"
                              z3="1.0242957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19281885"
                              y3="0.86721938"
                              z3="0.99304665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89533958"
                              y3="0.8996421"
                              z3="1.01036219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01655958"
                              y3="-1.03664908"
                              z3="1.01822591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77603068"
                              y3="2.23102732"
                              z3="0.97512328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21909288"
                              y3="0.50645696"
                              z3="0.95091528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34680629"
                              y3="2.24996269"
                              z3="0.98554266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85914851"
                              y3="0.5676526"
                              z3="1.00220217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.4321433"
                              y3="3.09678913"
                              z3="0.903365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71365026"
                              y3="3.13286305"
                              z3="0.93696669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0303,2.4801,-2.4225;-4.192,1.667,-2.401;-3.7776,.3035,-2.3992;-2.348,.2819,-2.4108;-1.8935,1.6303,-2.4201;-3.0115,3.5686,-2.3924;-5.2177,2.0289,-2.3524;-4.4345,-.5621,-2.349;-1.7177,-.6034,-2.3841;-.8566,1.9595,-2.4053;-3.0229,1.2504,-.7106;-3.0333,.0521,1.0243;-4.1928,.8672,.993;-1.8953,.8996,1.0104;-3.0166,-1.0366,1.0182;-3.776,2.231,.9751;-5.2191,.5065,.9509;-2.3468,2.25,.9855;-.8591,.5677,1.0022;-4.4321,3.0968,.9034;-1.7137,3.1329,.937;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.112893436450</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774418714249</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.017293666422 0.003761702429 0.011456393759 0.002722213943</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.005817601 -0.001590697 -0.000810604 0.001966441 0.008359199 0.012301378 0.015859925 0.018004990 0.018210909 0.018274200 0.025862154 0.036478730 0.036667049 0.036791933 0.037086187 0.045961538 0.048095717 0.049825716 0.050744226 0.052884585 0.055986124 0.059897944 0.066289917 0.082690090 0.084975992 0.085276821 0.113400935 0.156442582 0.158962740 0.159838285 0.183856622 0.192783865 0.196976954 0.200535080 0.216956152 0.217089470 0.218540862 0.224206583 0.325996358 0.343279113 0.479768843 0.481158747 0.482482729 0.483846300 0.708046275 0.716618734 0.741341895 1.139418451 1.170699202 1.171221029 1.173966931 1.290750561 1.293566244 1.294707659 1.305844450 1.332571691 1.335263162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.0289539"
                              y3="2.48195381"
                              z3="-2.42499648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19152591"
                              y3="1.66787932"
                              z3="-2.40037915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77641718"
                              y3="0.30430678"
                              z3="-2.3913759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34846179"
                              y3="0.28224661"
                              z3="-2.40599576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89221783"
                              y3="1.63200668"
                              z3="-2.42422426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01139635"
                              y3="3.56967299"
                              z3="-2.39160003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21785654"
                              y3="2.02792053"
                              z3="-2.35256403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43373671"
                              y3="-0.56209012"
                              z3="-2.35017336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71811994"
                              y3="-0.60415781"
                              z3="-2.3845371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85480523"
                              y3="1.95911965"
                              z3="-2.40471286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.03431052"
                              y3="1.25401377"
                              z3="-0.70961699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03199235"
                              y3="0.05016131"
                              z3="1.02754505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19285813"
                              y3="0.86637705"
                              z3="0.99236551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89356479"
                              y3="0.89794769"
                              z3="1.01463518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01647541"
                              y3="-1.03785648"
                              z3="1.01678613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77526701"
                              y3="2.22898498"
                              z3="0.96586312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21964999"
                              y3="0.50743371"
                              z3="0.95113126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.3469007"
                              y3="2.24838933"
                              z3="0.97936675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85706646"
                              y3="0.56812708"
                              z3="1.00161856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.43086397"
                              y3="3.09607194"
                              z3="0.90542431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71459659"
                              y3="3.13311678"
                              z3="0.93823004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.029,2.482,-2.425;-4.1915,1.6679,-2.4004;-3.7764,.3043,-2.3914;-2.3485,.2822,-2.406;-1.8922,1.632,-2.4242;-3.0114,3.5697,-2.3916;-5.2179,2.0279,-2.3526;-4.4337,-.5621,-2.3502;-1.7181,-.6042,-2.3845;-.8548,1.9591,-2.4047;-3.0343,1.254,-.7096;-3.032,.0502,1.0275;-4.1929,.8664,.9924;-1.8936,.8979,1.0146;-3.0165,-1.0379,1.0168;-3.7753,2.229,.9659;-5.2196,.5074,.9511;-2.3469,2.2484,.9794;-.8571,.5681,1.0016;-4.4309,3.0961,.9054;-1.7146,3.1331,.9382;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113278083090</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774428686451</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005155585551 0.001566741357 0.012735372378 0.003926088148</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.004861048 -0.000946010 -0.000606150 0.001967389 0.010398506 0.012337299 0.015927620 0.018006567 0.018253652 0.018284244 0.026076512 0.036484723 0.036669523 0.036792015 0.037086776 0.046699542 0.048988210 0.049754076 0.050744707 0.053172950 0.056017922 0.061490608 0.074721600 0.084585486 0.085270454 0.086186531 0.156291887 0.158306048 0.159819776 0.183418721 0.184984384 0.196649248 0.200161775 0.215663147 0.216949457 0.217188907 0.224178477 0.227220144 0.332904133 0.373713121 0.479780072 0.481565647 0.482691002 0.483875500 0.708046239 0.716354651 0.741340300 1.140074854 1.168867121 1.171111598 1.173944483 1.279870760 1.293601737 1.300900625 1.307583530 1.333509077 1.342174263</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.02741345"
                              y3="2.48531819"
                              z3="-2.42897598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19190188"
                              y3="1.67142961"
                              z3="-2.4023246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77784311"
                              y3="0.30813944"
                              z3="-2.38153566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.349157"
                              y3="0.28507079"
                              z3="-2.39394258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89109919"
                              y3="1.63383917"
                              z3="-2.42367261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.00895402"
                              y3="3.57311377"
                              z3="-2.39431713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21875395"
                              y3="2.02972197"
                              z3="-2.35714458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43376569"
                              y3="-0.55967084"
                              z3="-2.34809619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.72116418"
                              y3="-0.6036517"
                              z3="-2.37624112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85220808"
                              y3="1.95758678"
                              z3="-2.40249482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.03499639"
                              y3="1.25778231"
                              z3="-0.70564708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03065485"
                              y3="0.04607422"
                              z3="1.03123926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19270063"
                              y3="0.86180094"
                              z3="0.99306215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89325661"
                              y3="0.89504232"
                              z3="1.01224541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01437324"
                              y3="-1.04204758"
                              z3="1.01529561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77583754"
                              y3="2.22536785"
                              z3="0.95544018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22047866"
                              y3="0.50559126"
                              z3="0.95435825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34871253"
                              y3="2.24591032"
                              z3="0.96663137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85482285"
                              y3="0.56956752"
                              z3="0.99737972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.43068689"
                              y3="3.09322812"
                              z3="0.90753246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71825655"
                              y3="3.13241114"
                              z3="0.93399794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0274,2.4853,-2.429;-4.1919,1.6714,-2.4023;-3.7778,.3081,-2.3815;-2.3492,.2851,-2.3939;-1.8911,1.6338,-2.4237;-3.009,3.5731,-2.3943;-5.2188,2.0297,-2.3571;-4.4338,-.5597,-2.3481;-1.7212,-.6037,-2.3762;-.8522,1.9576,-2.4025;-3.035,1.2578,-.7056;-3.0307,.0461,1.0312;-4.1927,.8618,.9931;-1.8933,.895,1.0122;-3.0144,-1.042,1.0153;-3.7758,2.2254,.9554;-5.2205,.5056,.9544;-2.3487,2.2459,.9666;-.8548,.5696,.9974;-4.4307,3.0932,.9075;-1.7183,3.1324,.934;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113380013331</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774369414903</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003886911310 0.000928709982 0.019444107383 0.005662219177</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.003452765 -0.000922271 -0.000555928 0.001970047 0.011327801 0.012372970 0.016191193 0.018009207 0.018269949 0.018361362 0.026085375 0.036532152 0.036671667 0.036792110 0.037086824 0.046755857 0.049021207 0.050148580 0.050748184 0.054032761 0.058000806 0.061725501 0.077875760 0.085083986 0.085264270 0.126952017 0.156473425 0.159447660 0.159821865 0.183849835 0.193083363 0.197746525 0.200470891 0.212763551 0.216955820 0.217904811 0.222274396 0.224120030 0.348063486 0.423512262 0.479827037 0.481267929 0.483816180 0.484755061 0.708876767 0.716682077 0.741377016 1.140671295 1.169899672 1.171108056 1.173978464 1.284506086 1.293823240 1.302874283 1.310012678 1.335619846 1.347181485</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.02671482"
                              y3="2.48579481"
                              z3="-2.4328205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18991798"
                              y3="1.67229293"
                              z3="-2.40633081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77632909"
                              y3="0.30663316"
                              z3="-2.38188729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34981702"
                              y3="0.28323377"
                              z3="-2.3885544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89163385"
                              y3="1.63397959"
                              z3="-2.41851407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.00789798"
                              y3="3.57370997"
                              z3="-2.40526842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21693717"
                              y3="2.03032341"
                              z3="-2.37136811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43373426"
                              y3="-0.55991707"
                              z3="-2.34537194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.72063708"
                              y3="-0.60445343"
                              z3="-2.35679702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85241278"
                              y3="1.95735773"
                              z3="-2.39110506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.0451422"
                              y3="1.26238954"
                              z3="-0.70607606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03017388"
                              y3="0.04700826"
                              z3="1.02390765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19311005"
                              y3="0.86219206"
                              z3="0.99576418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89171828"
                              y3="0.89610634"
                              z3="1.0055551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01366686"
                              y3="-1.04146423"
                              z3="1.0022411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77695207"
                              y3="2.22371101"
                              z3="0.96307438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22046505"
                              y3="0.50466134"
                              z3="0.96338345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34712644"
                              y3="2.24463436"
                              z3="0.96858586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85361142"
                              y3="0.5693033"
                              z3="0.98014764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.43095035"
                              y3="3.09208331"
                              z3="0.92212556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71808869"
                              y3="3.13204543"
                              z3="0.93209876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0267,2.4858,-2.4328;-4.1899,1.6723,-2.4063;-3.7763,.3066,-2.3819;-2.3498,.2832,-2.3886;-1.8916,1.634,-2.4185;-3.0079,3.5737,-2.4053;-5.2169,2.0303,-2.3714;-4.4337,-.5599,-2.3454;-1.7206,-.6045,-2.3568;-.8524,1.9574,-2.3911;-3.0451,1.2624,-.7061;-3.0302,.047,1.0239;-4.1931,.8622,.9958;-1.8917,.8961,1.0056;-3.0137,-1.0415,1.0022;-3.777,2.2237,.9631;-5.2205,.5047,.9634;-2.3471,2.2446,.9686;-.8536,.5693,.9801;-4.431,3.0921,.9221;-1.7181,3.132,.9321;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113410896796</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774234319087</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005757883425 0.000946100926 0.023427826167 0.008163239278</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.003588969 -0.000906318 -0.000151592 0.001973359 0.011109883 0.011688811 0.017679507 0.018005323 0.018267191 0.018308195 0.025944161 0.036667312 0.036792039 0.036893065 0.037085698 0.046605741 0.048819974 0.050419238 0.050711583 0.053635381 0.058737776 0.076137563 0.082945534 0.085223723 0.112663859 0.122349354 0.156527383 0.159460316 0.160179806 0.182574404 0.184829510 0.194985302 0.200404633 0.201451312 0.216957296 0.217930401 0.220222598 0.224215233 0.393307621 0.468999282 0.479973792 0.483727785 0.484220754 0.530337321 0.709152209 0.716805735 0.741374923 1.147163942 1.169859221 1.171351137 1.173972286 1.283695553 1.293777704 1.303207276 1.309976629 1.334940624 1.348081681</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03155741"
                              y3="2.48181697"
                              z3="-2.43551218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19315834"
                              y3="1.66364755"
                              z3="-2.41641059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77445629"
                              y3="0.3045402"
                              z3="-2.38248437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34236433"
                              y3="0.28727956"
                              z3="-2.3808136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89050883"
                              y3="1.63570389"
                              z3="-2.41504782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01820324"
                              y3="3.56991803"
                              z3="-2.41336861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22093394"
                              y3="2.01908786"
                              z3="-2.39130095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.42542673"
                              y3="-0.5663474"
                              z3="-2.34674122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71158126"
                              y3="-0.59892569"
                              z3="-2.34001002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85386977"
                              y3="1.96604857"
                              z3="-2.38126648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05299079"
                              y3="1.26600493"
                              z3="-0.70411025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03494189"
                              y3="0.04638887"
                              z3="1.01826625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19188602"
                              y3="0.86704321"
                              z3="0.99839543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89502678"
                              y3="0.89052524"
                              z3="0.99526638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02398154"
                              y3="-1.04178014"
                              z3="0.98840369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.76962907"
                              y3="2.23089784"
                              z3="0.97468527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22138171"
                              y3="0.51583187"
                              z3="0.97121833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34526899"
                              y3="2.2455699"
                              z3="0.9718682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8580442"
                              y3="0.56050091"
                              z3="0.95900842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42210476"
                              y3="3.10004457"
                              z3="0.94555338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.70972142"
                              y3="3.12782888"
                              z3="0.93719075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0316,2.4818,-2.4355;-4.1932,1.6636,-2.4164;-3.7745,.3045,-2.3825;-2.3424,.2873,-2.3808;-1.8905,1.6357,-2.415;-3.0182,3.5699,-2.4134;-5.2209,2.0191,-2.3913;-4.4254,-.5663,-2.3467;-1.7116,-.5989,-2.34;-.8539,1.966,-2.3813;-3.053,1.266,-.7041;-3.0349,.0464,1.0183;-4.1919,.867,.9984;-1.895,.8905,.9953;-3.024,-1.0418,.9884;-3.7696,2.2309,.9747;-5.2214,.5158,.9712;-2.3453,2.2456,.9719;-.858,.5605,.959;-4.4221,3.1,.9456;-1.7097,3.1278,.9372;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113352637636</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774194870811</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009539664863 0.002055791635 0.006343913176 0.002721039111</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-2.716545507 -0.000877349 -0.000184317 0.001972087 0.005992802 0.011769302 0.013188606 0.018001495 0.018144115 0.018272122 0.018385414 0.026305253 0.036677585 0.036793223 0.036974928 0.037087261 0.047784498 0.049154859 0.050709934 0.052088967 0.053798856 0.075700742 0.076818304 0.085218423 0.109140751 0.120928838 0.156465091 0.159182389 0.159608882 0.183025505 0.184676083 0.187846897 0.198112802 0.203697321 0.206268651 0.216959929 0.218813696 0.223208297 0.227552718 0.458673904 0.479877644 0.483716484 0.484130264 0.524619282 0.708684775 0.716531906 0.741375117 1.129067305 1.170015857 1.170988562 1.173961996 1.285175169 1.293567498 1.305023729 1.310300381 1.335078529 1.346404634</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03283362"
                              y3="2.48352394"
                              z3="-2.43578289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19120588"
                              y3="1.66783992"
                              z3="-2.41556444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.76848876"
                              y3="0.29949295"
                              z3="-2.38362502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34846586"
                              y3="0.28199157"
                              z3="-2.38132451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8930411"
                              y3="1.6414878"
                              z3="-2.41499009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.0187131"
                              y3="3.56899451"
                              z3="-2.41396603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21975827"
                              y3="2.0180282"
                              z3="-2.39255927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.42509989"
                              y3="-0.56687632"
                              z3="-2.34706734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71057794"
                              y3="-0.599513"
                              z3="-2.33957533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85351962"
                              y3="1.96649224"
                              z3="-2.38112857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05378467"
                              y3="1.26504122"
                              z3="-0.69776634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03642704"
                              y3="0.04855127"
                              z3="1.01660789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19410189"
                              y3="0.87303852"
                              z3="0.99645142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89362721"
                              y3="0.89559462"
                              z3="0.99422435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02445084"
                              y3="-1.04192898"
                              z3="0.98809447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77578971"
                              y3="2.22601573"
                              z3="0.97406759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.2204807"
                              y3="0.516589"
                              z3="0.97205399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.33900871"
                              y3="2.24033916"
                              z3="0.97106434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85794462"
                              y3="0.56009623"
                              z3="0.95841055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42055484"
                              y3="3.09908428"
                              z3="0.947205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.70916302"
                              y3="3.12774274"
                              z3="0.93796022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0328,2.4835,-2.4358;-4.1912,1.6678,-2.4156;-3.7685,.2995,-2.3836;-2.3485,.282,-2.3813;-1.893,1.6415,-2.415;-3.0187,3.569,-2.414;-5.2198,2.018,-2.3926;-4.4251,-.5669,-2.3471;-1.7106,-.5995,-2.3396;-.8535,1.9665,-2.3811;-3.0538,1.265,-.6978;-3.0364,.0486,1.0166;-4.1941,.873,.9965;-1.8936,.8956,.9942;-3.0245,-1.0419,.9881;-3.7758,2.226,.9741;-5.2205,.5166,.9721;-2.339,2.2403,.9711;-.8579,.5601,.9584;-4.4206,3.0991,.9472;-1.7092,3.1277,.938;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.112993307868</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774159471713</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.031501279454 0.006180851572 0.004783204910 0.001259881642</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.001574712 -0.000440606 0.001825818 0.002281481 0.011749217 0.012110552 0.018001398 0.018169175 0.018271347 0.018364271 0.026295565 0.036672327 0.036790657 0.036976662 0.037086706 0.047608411 0.049142581 0.050665165 0.050950154 0.053707516 0.076081291 0.076492383 0.085186107 0.109110051 0.121608241 0.156486799 0.159338689 0.159603533 0.169438469 0.183458999 0.188311730 0.196467504 0.201004062 0.205899700 0.216954312 0.218182966 0.221938326 0.224773397 0.459620674 0.479430624 0.483629080 0.484136512 0.504466749 0.706428082 0.708917807 0.717662466 0.741377480 1.169994494 1.171001217 1.173959553 1.196332122 1.285294883 1.293655628 1.306297451 1.310754838 1.337951298 1.350578939</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03242987"
                              y3="2.48338783"
                              z3="-2.43593768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19134037"
                              y3="1.66579415"
                              z3="-2.41528175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77066783"
                              y3="0.30113192"
                              z3="-2.38311621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34588829"
                              y3="0.28408889"
                              z3="-2.38087412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89277703"
                              y3="1.63897569"
                              z3="-2.41401944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01876639"
                              y3="3.57004187"
                              z3="-2.41389107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22012568"
                              y3="2.0181847"
                              z3="-2.39237615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.4251622"
                              y3="-0.56711051"
                              z3="-2.34709549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71085848"
                              y3="-0.59936115"
                              z3="-2.33964075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85416236"
                              y3="1.96642398"
                              z3="-2.38112695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05294124"
                              y3="1.26649856"
                              z3="-0.70254954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03590275"
                              y3="0.04797767"
                              z3="1.01711374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19410201"
                              y3="0.87029818"
                              z3="0.9982233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89343046"
                              y3="0.8929736"
                              z3="0.99533358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02451216"
                              y3="-1.04132053"
                              z3="0.98805545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77298262"
                              y3="2.22772758"
                              z3="0.97400307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22151309"
                              y3="0.51644884"
                              z3="0.97187686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34138877"
                              y3="2.24210751"
                              z3="0.97105341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85774894"
                              y3="0.56010798"
                              z3="0.95843565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42112453"
                              y3="3.09967644"
                              z3="0.94687757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.70921226"
                              y3="3.1275724"
                              z3="0.93772651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0324,2.4834,-2.4359;-4.1913,1.6658,-2.4153;-3.7707,.3011,-2.3831;-2.3459,.2841,-2.3809;-1.8928,1.639,-2.414;-3.0188,3.57,-2.4139;-5.2201,2.0182,-2.3924;-4.4252,-.5671,-2.3471;-1.7109,-.5994,-2.3396;-.8542,1.9664,-2.3811;-3.0529,1.2665,-.7025;-3.0359,.048,1.0171;-4.1941,.8703,.9982;-1.8934,.893,.9953;-3.0245,-1.0413,.9881;-3.773,2.2277,.974;-5.2215,.5164,.9719;-2.3414,2.2421,.9711;-.8577,.5601,.9584;-4.4211,3.0997,.9469;-1.7092,3.1276,.9377;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113322958761</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774155130452</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015162709174 0.002691224170 0.006135372993 0.001817056991</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.001218203 -0.000277306 0.001881788 0.002372722 0.011873677 0.012505113 0.018005464 0.018260990 0.018274166 0.018476641 0.026431969 0.036677812 0.036790547 0.037001331 0.037087167 0.048988085 0.049153778 0.050726490 0.052413621 0.054009202 0.076426371 0.080238831 0.085192053 0.114116458 0.151027855 0.156979141 0.159362082 0.159769945 0.169254738 0.184159671 0.196363163 0.200909068 0.202641641 0.206446161 0.216962540 0.218642677 0.222513395 0.225067688 0.473824336 0.479914495 0.483730821 0.484651968 0.514127702 0.704242498 0.708780409 0.718078069 0.741377387 1.169942047 1.171001796 1.173973519 1.180375226 1.289849686 1.293908019 1.306142903 1.311182708 1.339468843 1.349707044</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03173954"
                              y3="2.48420051"
                              z3="-2.43836799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19205679"
                              y3="1.66577275"
                              z3="-2.41656899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77237289"
                              y3="0.30368453"
                              z3="-2.38166685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34425891"
                              y3="0.28673165"
                              z3="-2.38009221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8920343"
                              y3="1.63786849"
                              z3="-2.41396589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01831325"
                              y3="3.57242311"
                              z3="-2.41415255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22113379"
                              y3="2.01954744"
                              z3="-2.38893394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.42510269"
                              y3="-0.56637939"
                              z3="-2.34494875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7120361"
                              y3="-0.59837537"
                              z3="-2.33948994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85469385"
                              y3="1.96679305"
                              z3="-2.38073341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05043308"
                              y3="1.26736283"
                              z3="-0.70662852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03502383"
                              y3="0.04604714"
                              z3="1.0193078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19361023"
                              y3="0.86695709"
                              z3="1.00166287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89343563"
                              y3="0.89026719"
                              z3="0.99737582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02404442"
                              y3="-1.04220884"
                              z3="0.98968548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77131909"
                              y3="2.22799145"
                              z3="0.97289369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22313686"
                              y3="0.51518305"
                              z3="0.97128686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34322924"
                              y3="2.24235939"
                              z3="0.97015898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85705515"
                              y3="0.55944289"
                              z3="0.96115183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42241097"
                              y3="3.09938671"
                              z3="0.9407422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.70959668"
                              y3="3.12656993"
                              z3="0.9340735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0317,2.4842,-2.4384;-4.1921,1.6658,-2.4166;-3.7724,.3037,-2.3817;-2.3443,.2867,-2.3801;-1.892,1.6379,-2.414;-3.0183,3.5724,-2.4142;-5.2211,2.0195,-2.3889;-4.4251,-.5664,-2.3449;-1.712,-.5984,-2.3395;-.8547,1.9668,-2.3807;-3.0504,1.2674,-.7066;-3.035,.046,1.0193;-4.1936,.867,1.0017;-1.8934,.8903,.9974;-3.024,-1.0422,.9897;-3.7713,2.228,.9729;-5.2231,.5152,.9713;-2.3432,2.2424,.9702;-.8571,.5594,.9612;-4.4224,3.0994,.9407;-1.7096,3.1266,.9341;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113420006244</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774276272770</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000463794363 0.000181480931 0.008674663930 0.002620470339</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.001219835 0.000043684 0.001957663 0.002790981 0.011954564 0.012986328 0.018010068 0.018261251 0.018272574 0.018560763 0.026428439 0.036677107 0.036794306 0.036994693 0.037088787 0.048998607 0.049298232 0.050729773 0.053116042 0.057706280 0.078232816 0.080316407 0.085213268 0.114051055 0.156297176 0.159133182 0.159493157 0.168175073 0.176283346 0.184163309 0.198411041 0.201158576 0.206410846 0.215436003 0.216965749 0.222541011 0.224412984 0.240751202 0.475017096 0.480120860 0.483657872 0.483896380 0.546355519 0.707563641 0.709427272 0.717393340 0.741421735 1.170175071 1.170974062 1.174188046 1.197079728 1.288067205 1.293688122 1.306206872 1.311120402 1.336010929 1.350978117</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.03330105"
                              y3="2.48494063"
                              z3="-2.43521811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19272105"
                              y3="1.66524149"
                              z3="-2.41231151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77135504"
                              y3="0.30353183"
                              z3="-2.38089268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34305129"
                              y3="0.28834312"
                              z3="-2.38200486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89246551"
                              y3="1.63996741"
                              z3="-2.41434458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.02124607"
                              y3="3.57320017"
                              z3="-2.41117368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.22207417"
                              y3="2.01779676"
                              z3="-2.38281342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.42287242"
                              y3="-0.56733402"
                              z3="-2.34380653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.70960511"
                              y3="-0.59576272"
                              z3="-2.34333621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.85574828"
                              y3="1.97050302"
                              z3="-2.38312823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04911793"
                              y3="1.26659216"
                              z3="-0.70752768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03658722"
                              y3="0.04531033"
                              z3="1.0208244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19403841"
                              y3="0.86752492"
                              z3="0.99893187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89409884"
                              y3="0.88825504"
                              z3="0.99899088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.02690492"
                              y3="-1.04300702"
                              z3="0.99552338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77032674"
                              y3="2.22834945"
                              z3="0.96773924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22406838"
                              y3="0.5170389"
                              z3="0.96936219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.34198131"
                              y3="2.24098344"
                              z3="0.96781671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8581266"
                              y3="0.555681"
                              z3="0.96748915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42032576"
                              y3="3.10038468"
                              z3="0.93206753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.7070212"
                              y3="3.12408501"
                              z3="0.93060212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0333,2.4849,-2.4352;-4.1927,1.6652,-2.4123;-3.7714,.3035,-2.3809;-2.3431,.2883,-2.382;-1.8925,1.64,-2.4143;-3.0212,3.5732,-2.4112;-5.2221,2.0178,-2.3828;-4.4229,-.5673,-2.3438;-1.7096,-.5958,-2.3433;-.8557,1.9705,-2.3831;-3.0491,1.2666,-.7075;-3.0366,.0453,1.0208;-4.194,.8675,.9989;-1.8941,.8883,.999;-3.0269,-1.043,.9955;-3.7703,2.2283,.9677;-5.2241,.517,.9694;-2.342,2.241,.9678;-.8581,.5557,.9675;-4.4203,3.1004,.9321;-1.707,3.1241,.9306;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113422732585</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774176147710</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001048154992 0.000224583402 0.008066738933 0.003784537687</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.001000410 0.000122089 0.001956130 0.002666038 0.011396067 0.012065000 0.018011981 0.018270477 0.018284966 0.018299615 0.026572332 0.036670270 0.036789716 0.036989900 0.037089276 0.049202027 0.049512785 0.050737741 0.053097827 0.075439673 0.079714374 0.085134476 0.088686729 0.118612829 0.156167722 0.159305879 0.159562339 0.165650993 0.182874437 0.184132870 0.200149286 0.201008423 0.203548970 0.216951690 0.218914710 0.224063114 0.227669365 0.270165740 0.468398020 0.479722430 0.483472308 0.483855769 0.557864979 0.708194741 0.710047777 0.717734996 0.741446395 1.170600502 1.171027454 1.174522665 1.201007807 1.285878359 1.293644438 1.307718658 1.312968148 1.335749621 1.350725797</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.02929839"
                              y3="2.48551593"
                              z3="-2.43769732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.19149327"
                              y3="1.66955001"
                              z3="-2.41165909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77460951"
                              y3="0.30620333"
                              z3="-2.37878249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.34630475"
                              y3="0.28642752"
                              z3="-2.38199924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.89144334"
                              y3="1.63662546"
                              z3="-2.41692772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.01339951"
                              y3="3.57392112"
                              z3="-2.41473829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21970567"
                              y3="2.0258635"
                              z3="-2.38034556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.42921219"
                              y3="-0.56248483"
                              z3="-2.33845343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.71586882"
                              y3="-0.59986661"
                              z3="-2.34228321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.853595"
                              y3="1.96356553"
                              z3="-2.38712935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04774422"
                              y3="1.26647522"
                              z3="-0.70722991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.03260141"
                              y3="0.0449465"
                              z3="1.02034131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19310308"
                              y3="0.86323275"
                              z3="0.99792492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89280951"
                              y3="0.89155609"
                              z3="1.00098795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.01905288"
                              y3="-1.04335722"
                              z3="0.99352805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77365194"
                              y3="2.22553934"
                              z3="0.96796215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.22209137"
                              y3="0.50909357"
                              z3="0.96547363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.3452598"
                              y3="2.24281002"
                              z3="0.97008286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85560817"
                              y3="0.5625174"
                              z3="0.96998954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.42685246"
                              y3="3.09540856"
                              z3="0.93039056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.71333201"
                              y3="3.12808241"
                              z3="0.9333546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0293,2.4855,-2.4377;-4.1915,1.6696,-2.4117;-3.7746,.3062,-2.3788;-2.3463,.2864,-2.382;-1.8914,1.6366,-2.4169;-3.0134,3.5739,-2.4147;-5.2197,2.0259,-2.3803;-4.4292,-.5625,-2.3385;-1.7159,-.5999,-2.3423;-.8536,1.9636,-2.3871;-3.0477,1.2665,-.7072;-3.0326,.0449,1.0203;-4.1931,.8632,.9979;-1.8928,.8916,1.001;-3.0191,-1.0434,.9935;-3.7737,2.2255,.968;-5.2221,.5091,.9655;-2.3453,2.2428,.9701;-.8556,.5625,.97;-4.4269,3.0954,.9304;-1.7133,3.1281,.9334;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113424419884</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774245600928</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000360285009 0.000139780471 0.012439361247 0.005454426886</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000554504 0.000523824 0.001961478 0.002839519 0.012013682 0.013193619 0.017985391 0.018027873 0.018293309 0.018402415 0.026570411 0.036688211 0.036788039 0.036978759 0.037089670 0.049377559 0.049516797 0.050753438 0.052819895 0.070310297 0.079574794 0.084906002 0.085631890 0.119352341 0.155310775 0.158335164 0.159643605 0.164617786 0.183831419 0.194369021 0.200239993 0.201368430 0.205164718 0.216928189 0.217924104 0.224705481 0.237360072 0.274125926 0.471470250 0.483270159 0.483792983 0.485206495 0.564566627 0.708307160 0.709605562 0.716861456 0.741452257 1.169751781 1.170693208 1.174022873 1.200253846 1.285151551 1.293885628 1.308212319 1.315443794 1.336791793 1.351306459</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.02316976"
                              y3="2.48440271"
                              z3="-2.43591105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18946502"
                              y3="1.67439605"
                              z3="-2.4108945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.77963502"
                              y3="0.30910328"
                              z3="-2.37991524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.3514122"
                              y3="0.28196709"
                              z3="-2.38320928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88970927"
                              y3="1.62968284"
                              z3="-2.41651397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.00146048"
                              y3="3.57256378"
                              z3="-2.41389077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21557918"
                              y3="2.03622301"
                              z3="-2.38090957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.43866013"
                              y3="-0.5561516"
                              z3="-2.341435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.72544777"
                              y3="-0.60763178"
                              z3="-2.345662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8501095"
                              y3="1.95129935"
                              z3="-2.3880679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04767348"
                              y3="1.26669893"
                              z3="-0.70672366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.02658939"
                              y3="0.04600986"
                              z3="1.01922082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.19112051"
                              y3="0.85835245"
                              z3="0.99667061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.89123771"
                              y3="0.89852248"
                              z3="1.00018554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-3.00722504"
                              y3="-1.04207947"
                              z3="0.99367004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.77860201"
                              y3="2.22271649"
                              z3="0.96895006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21785494"
                              y3="0.49855016"
                              z3="0.96585116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.35052891"
                              y3="2.24731638"
                              z3="0.97084589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.85244378"
                              y3="0.57495676"
                              z3="0.97058668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.43618442"
                              y3="3.08901415"
                              z3="0.93364758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.72292877"
                              y3="3.13571269"
                              z3="0.93629456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0232,2.4844,-2.4359;-4.1895,1.6744,-2.4109;-3.7796,.3091,-2.3799;-2.3514,.282,-2.3832;-1.8897,1.6297,-2.4165;-3.0015,3.5726,-2.4139;-5.2156,2.0362,-2.3809;-4.4387,-.5562,-2.3414;-1.7254,-.6076,-2.3457;-.8501,1.9513,-2.3881;-3.0477,1.2667,-.7067;-3.0266,.046,1.0192;-4.1911,.8584,.9967;-1.8912,.8985,1.0002;-3.0072,-1.0421,.9937;-3.7786,2.2227,.969;-5.2179,.4986,.9659;-2.3505,2.2473,.9708;-.8524,.575,.9706;-4.4362,3.089,.9336;-1.7229,3.1357,.9363;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113424424918</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774183058096</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000808537843 0.000226718985 0.017147657238 0.007870437083</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000084546 0.000936009 0.001968401 0.003337380 0.012332874 0.015482200 0.018041254 0.018331975 0.018392852 0.018609220 0.026584106 0.036694893 0.036801841 0.037004200 0.037094058 0.049494632 0.049607327 0.050759274 0.054338683 0.078907432 0.080941420 0.085288110 0.101245847 0.148605417 0.156644424 0.159545304 0.163369404 0.170607841 0.184148757 0.201242599 0.204542824 0.208856783 0.216943984 0.218812112 0.221766271 0.226268581 0.243313233 0.342821313 0.480674362 0.483893165 0.484404036 0.486055258 0.606426174 0.710813786 0.712774072 0.725202282 0.741864514 1.171034264 1.173131327 1.175742414 1.204405773 1.281168194 1.293871473 1.313424116 1.318397465 1.334314287 1.366023835</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.01441051"
                              y3="2.48554777"
                              z3="-2.43382612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18658832"
                              y3="1.68362921"
                              z3="-2.40935859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.78623689"
                              y3="0.3150829"
                              z3="-2.38218521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.3581665"
                              y3="0.27808844"
                              z3="-2.38645009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88706685"
                              y3="1.62263455"
                              z3="-2.41656303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.98467197"
                              y3="3.57390492"
                              z3="-2.4081402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.21008534"
                              y3="2.05337067"
                              z3="-2.3779586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.45155421"
                              y3="-0.54548389"
                              z3="-2.34528388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.73847245"
                              y3="-0.61592541"
                              z3="-2.35027593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.84519187"
                              y3="1.93686867"
                              z3="-2.38569639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04829514"
                              y3="1.26240958"
                              z3="-0.70660309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.01819831"
                              y3="0.04552256"
                              z3="1.02320283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18878475"
                              y3="0.84948759"
                              z3="0.99833511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88877029"
                              y3="0.90590576"
                              z3="1.00202535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.9906833"
                              y3="-1.0424811"
                              z3="1.00325312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.78581976"
                              y3="2.21707417"
                              z3="0.96588517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21310918"
                              y3="0.48188556"
                              z3="0.97007864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.35745723"
                              y3="2.25160462"
                              z3="0.9679893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.84749544"
                              y3="0.58953241"
                              z3="0.9731397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.44996765"
                              y3="3.07863666"
                              z3="0.92452084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.73601134"
                              y3="3.14432998"
                              z3="0.92670107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0144,2.4855,-2.4338;-4.1866,1.6836,-2.4094;-3.7862,.3151,-2.3822;-2.3582,.2781,-2.3865;-1.8871,1.6226,-2.4166;-2.9847,3.5739,-2.4081;-5.2101,2.0534,-2.378;-4.4516,-.5455,-2.3453;-1.7385,-.6159,-2.3503;-.8452,1.9369,-2.3857;-3.0483,1.2624,-.7066;-3.0182,.0455,1.0232;-4.1888,.8495,.9983;-1.8888,.9059,1.002;-2.9907,-1.0425,1.0033;-3.7858,2.2171,.9659;-5.2131,.4819,.9701;-2.3575,2.2516,.968;-.8475,.5895,.9731;-4.45,3.0786,.9245;-1.736,3.1443,.9267;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113425348670</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774241015568</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001355062187 0.000300270675 0.010798914736 0.003885003574</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000097952 0.001966737 0.002356115 0.003264339 0.012224286 0.016393805 0.018034446 0.018349352 0.018359080 0.019247234 0.026588616 0.036683153 0.036795120 0.037006688 0.037094451 0.049492228 0.049521911 0.050756282 0.053848632 0.077558722 0.080446289 0.085303463 0.085514160 0.134630517 0.156129065 0.158895749 0.159878263 0.167486833 0.183998118 0.199734382 0.202188614 0.209513327 0.216934681 0.217119964 0.223776297 0.227201727 0.252245999 0.350807914 0.461522735 0.484094747 0.484516288 0.490258699 0.530969909 0.706906861 0.714591225 0.740887436 0.794167507 1.171151423 1.172189410 1.173586177 1.204069749 1.280704828 1.294085345 1.313221893 1.320979953 1.335607220 1.377844641</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.01196769"
                              y3="2.48482434"
                              z3="-2.4372106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18636416"
                              y3="1.68565564"
                              z3="-2.40780005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.78893239"
                              y3="0.31642252"
                              z3="-2.37783449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.36048057"
                              y3="0.27653854"
                              z3="-2.3854768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88656731"
                              y3="1.61936194"
                              z3="-2.42078682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.97988005"
                              y3="3.5731964"
                              z3="-2.41340402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.20924666"
                              y3="2.05730088"
                              z3="-2.3732917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.45543256"
                              y3="-0.54314444"
                              z3="-2.33625067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.74294446"
                              y3="-0.61882094"
                              z3="-2.34782279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.84407056"
                              y3="1.93133154"
                              z3="-2.39348862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04588772"
                              y3="1.26582116"
                              z3="-0.70717105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.01529112"
                              y3="0.04545257"
                              z3="1.02101286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18770878"
                              y3="0.84679096"
                              z3="0.99459428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88808795"
                              y3="0.90841171"
                              z3="1.00496502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.98553552"
                              y3="-1.04251289"
                              z3="0.9944377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.78756423"
                              y3="2.21582153"
                              z3="0.9660624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.21161225"
                              y3="0.47773533"
                              z3="0.95927973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.35986328"
                              y3="2.25333271"
                              z3="0.97260584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8459973"
                              y3="0.59464308"
                              z3="0.97727017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.45335822"
                              y3="3.07620791"
                              z3="0.92604848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.74024451"
                              y3="3.1472551"
                              z3="0.93705113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.012,2.4848,-2.4372;-4.1864,1.6857,-2.4078;-3.7889,.3164,-2.3778;-2.3605,.2765,-2.3855;-1.8866,1.6194,-2.4208;-2.9799,3.5732,-2.4134;-5.2092,2.0573,-2.3733;-4.4554,-.5431,-2.3363;-1.7429,-.6188,-2.3478;-.8441,1.9313,-2.3935;-3.0459,1.2658,-.7072;-3.0153,.0455,1.021;-4.1877,.8468,.9946;-1.8881,.9084,1.005;-2.9855,-1.0425,.9944;-3.7876,2.2158,.9661;-5.2116,.4777,.9593;-2.3599,2.2533,.9726;-.846,.5946,.9773;-4.4534,3.0762,.926;-1.7402,3.1473,.9371;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113427529672</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774262834476</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001841880850 0.000339148728 0.003435104384 0.001258639010</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000090412 0.001964935 0.002971482 0.003498759 0.012387425 0.016810077 0.018061694 0.018356768 0.018385225 0.019773023 0.026605785 0.036691518 0.036807282 0.037006705 0.037091562 0.049492630 0.049547337 0.050794258 0.053714884 0.079271082 0.082018811 0.084690397 0.087663203 0.138235922 0.156353624 0.159351141 0.160158431 0.167105708 0.184675874 0.200366762 0.201999457 0.207871030 0.216949189 0.218340189 0.223670629 0.235595097 0.254417356 0.330005912 0.483886061 0.484079099 0.490088992 0.493454196 0.549884934 0.709001357 0.716505963 0.741225335 0.851603638 1.170940836 1.172005976 1.174217653 1.219215400 1.285978912 1.297501279 1.314101233 1.322745626 1.341711881 1.386434985</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.01092287"
                              y3="2.48485912"
                              z3="-2.4359237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18569556"
                              y3="1.68651231"
                              z3="-2.4080928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.78920359"
                              y3="0.31686275"
                              z3="-2.37924472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.36116692"
                              y3="0.27591502"
                              z3="-2.38604567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88621984"
                              y3="1.61867217"
                              z3="-2.41964111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.9780723"
                              y3="3.57302277"
                              z3="-2.41133376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.2082319"
                              y3="2.05872412"
                              z3="-2.37448023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.45645688"
                              y3="-0.54208742"
                              z3="-2.33946767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7441018"
                              y3="-0.61980943"
                              z3="-2.3493927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.84344192"
                              y3="1.92976845"
                              z3="-2.39146024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04700373"
                              y3="1.26496552"
                              z3="-0.70694304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.01461736"
                              y3="0.04574077"
                              z3="1.02176004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18760635"
                              y3="0.84626166"
                              z3="0.99575651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88798152"
                              y3="0.90948164"
                              z3="1.0041142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.98405694"
                              y3="-1.04220429"
                              z3="0.99708085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.78848572"
                              y3="2.21521651"
                              z3="0.96610991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.2110211"
                              y3="0.47630591"
                              z3="0.96271483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.36061326"
                              y3="2.25372219"
                              z3="0.97115431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.84574864"
                              y3="0.59635538"
                              z3="0.97573339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.45462883"
                              y3="3.07514857"
                              z3="0.92628478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.74176028"
                              y3="3.14819188"
                              z3="0.93410684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0109,2.4849,-2.4359;-4.1857,1.6865,-2.4081;-3.7892,.3169,-2.3792;-2.3612,.2759,-2.386;-1.8862,1.6187,-2.4196;-2.9781,3.573,-2.4113;-5.2082,2.0587,-2.3745;-4.4565,-.5421,-2.3395;-1.7441,-.6198,-2.3494;-.8434,1.9298,-2.3915;-3.047,1.265,-.7069;-3.0146,.0457,1.0218;-4.1876,.8463,.9958;-1.888,.9095,1.0041;-2.9841,-1.0422,.9971;-3.7885,2.2152,.9661;-5.211,.4763,.9627;-2.3606,2.2537,.9712;-.8457,.5964,.9757;-4.4546,3.0751,.9263;-1.7418,3.1482,.9341;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113429840686</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774249141347</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000722396400 0.000164984611 0.004080099432 0.001815294204</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000066822 0.001939750 0.002994269 0.003313076 0.012448249 0.016426594 0.018082159 0.018354260 0.018397661 0.019173137 0.026633600 0.036692303 0.036800710 0.036987715 0.037086758 0.049491686 0.049547156 0.050929171 0.053879794 0.079545899 0.082239925 0.085545649 0.089861185 0.137741936 0.156387110 0.159507418 0.160166335 0.167827321 0.184918464 0.196877241 0.201638272 0.206432221 0.215740146 0.216981261 0.219900537 0.224782808 0.244934597 0.281162159 0.478801147 0.484143756 0.485166273 0.490977650 0.556600908 0.695737226 0.709886032 0.716969006 0.741349384 1.169514915 1.171817585 1.174509064 1.199612465 1.280777329 1.304170902 1.313308087 1.314880828 1.333737906 1.362489483</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.00942439"
                              y3="2.48459272"
                              z3="-2.43534803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18550307"
                              y3="1.68823614"
                              z3="-2.40902824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.79107321"
                              y3="0.31785033"
                              z3="-2.3805054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.36346156"
                              y3="0.27473021"
                              z3="-2.38573712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88627877"
                              y3="1.61669734"
                              z3="-2.41863995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.97479275"
                              y3="3.57243878"
                              z3="-2.40972989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.20738509"
                              y3="2.06174293"
                              z3="-2.37681931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.45951672"
                              y3="-0.54005528"
                              z3="-2.34264653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7476403"
                              y3="-0.62182234"
                              z3="-2.34868489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8429602"
                              y3="1.92594631"
                              z3="-2.38848239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04825868"
                              y3="1.26496851"
                              z3="-0.70697944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.01209715"
                              y3="0.04607486"
                              z3="1.02218976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18630575"
                              y3="0.84475474"
                              z3="0.9960789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88692643"
                              y3="0.91163506"
                              z3="1.00406805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.97997684"
                              y3="-1.04182987"
                              z3="0.99753283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.78948254"
                              y3="2.21404035"
                              z3="0.96583594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.20898657"
                              y3="0.47331844"
                              z3="0.96324429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.36167245"
                              y3="2.25482466"
                              z3="0.97080164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8443065"
                              y3="0.60012885"
                              z3="0.97529964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.45659527"
                              y3="3.07300223"
                              z3="0.92650919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.74439306"
                              y3="3.15035064"
                              z3="0.93383094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0094,2.4846,-2.4353;-4.1855,1.6882,-2.409;-3.7911,.3179,-2.3805;-2.3635,.2747,-2.3857;-1.8863,1.6167,-2.4186;-2.9748,3.5724,-2.4097;-5.2074,2.0617,-2.3768;-4.4595,-.5401,-2.3426;-1.7476,-.6218,-2.3487;-.843,1.9259,-2.3885;-3.0483,1.265,-.707;-3.0121,.0461,1.0222;-4.1863,.8448,.9961;-1.8869,.9116,1.0041;-2.98,-1.0418,.9975;-3.7895,2.214,.9658;-5.209,.4733,.9632;-2.3617,2.2548,.9708;-.8443,.6001,.9753;-4.4566,3.073,.9265;-1.7444,3.1504,.9338;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113430877154</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774236880930</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000487888981 0.000094176957 0.006425041926 0.002616462386</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000038789 0.002505472 0.003320471 0.003631532 0.012245179 0.016218108 0.018111519 0.018351609 0.018414446 0.018903876 0.026641193 0.036693478 0.036778264 0.036972648 0.037093820 0.049466962 0.049497057 0.051871481 0.054316633 0.079553080 0.082172312 0.084235762 0.096072123 0.130944074 0.156126987 0.159031199 0.159837499 0.168035394 0.180886948 0.200713072 0.201641146 0.206744224 0.214555061 0.217054923 0.221740930 0.224901297 0.241982050 0.270585265 0.476569545 0.485233499 0.487429286 0.490798219 0.548975297 0.681482718 0.709181926 0.717629639 0.741608529 1.168096431 1.172733470 1.174322816 1.198556509 1.280747744 1.309267059 1.314067756 1.331949296 1.350792185 1.383633247</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.00544452"
                              y3="2.48434468"
                              z3="-2.43536172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18340605"
                              y3="1.69079109"
                              z3="-2.40801947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.79215765"
                              y3="0.3194958"
                              z3="-2.37959341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.36476715"
                              y3="0.27297985"
                              z3="-2.38671186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88434053"
                              y3="1.61386156"
                              z3="-2.41985713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.96836771"
                              y3="3.57198402"
                              z3="-2.40907366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.20447252"
                              y3="2.06637312"
                              z3="-2.37408688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.46249904"
                              y3="-0.5369064"
                              z3="-2.34101032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.75099052"
                              y3="-0.62495619"
                              z3="-2.35064708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.84031141"
                              y3="1.92066483"
                              z3="-2.39085803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04882065"
                              y3="1.26533233"
                              z3="-0.70706763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.01028106"
                              y3="0.04627773"
                              z3="1.02237884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18651758"
                              y3="0.8421764"
                              z3="0.99684419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88733758"
                              y3="0.91456232"
                              z3="1.00359241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.97555687"
                              y3="-1.04159716"
                              z3="0.99686883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.79285051"
                              y3="2.21245363"
                              z3="0.96655005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.20828369"
                              y3="0.4684742"
                              z3="0.9650262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.3651708"
                              y3="2.25635951"
                              z3="0.97010674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.84395299"
                              y3="0.60559147"
                              z3="0.97271666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.46156857"
                              y3="3.0700558"
                              z3="0.9287104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.74993988"
                              y3="3.15330701"
                              z3="0.93228286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0054,2.4843,-2.4354;-4.1834,1.6908,-2.408;-3.7922,.3195,-2.3796;-2.3648,.273,-2.3867;-1.8843,1.6139,-2.4199;-2.9684,3.572,-2.4091;-5.2045,2.0664,-2.3741;-4.4625,-.5369,-2.341;-1.751,-.625,-2.3506;-.8403,1.9207,-2.3909;-3.0488,1.2653,-.7071;-3.0103,.0463,1.0224;-4.1865,.8422,.9968;-1.8873,.9146,1.0036;-2.9756,-1.0416,.9969;-3.7929,2.2125,.9666;-5.2083,.4685,.965;-2.3652,2.2564,.9701;-.844,.6056,.9727;-4.4616,3.0701,.9287;-1.7499,3.1533,.9323;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113431043353</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774236593743</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000976662870 0.000161779623 0.008801582179 0.003769310030</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000037281 0.002945148 0.003256707 0.005094326 0.012156394 0.015160494 0.018181198 0.018380939 0.018435867 0.018710040 0.026627705 0.036694481 0.036813490 0.036977146 0.037096379 0.049494078 0.049536000 0.054255274 0.054632171 0.079406043 0.082183941 0.094878102 0.096466262 0.136107386 0.156237282 0.158863316 0.160709466 0.168310617 0.186867036 0.201531159 0.201918495 0.205390723 0.211231465 0.217191503 0.220097756 0.224280938 0.238350907 0.274967275 0.476478248 0.485130924 0.489634876 0.493042865 0.548136393 0.695104672 0.709152281 0.719558764 0.741535451 1.170403297 1.172854570 1.174212862 1.202952663 1.280998692 1.313130776 1.314777146 1.332498751 1.363225683 1.480348761</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.00171744"
                              y3="2.48430069"
                              z3="-2.43529586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18268843"
                              y3="1.6948968"
                              z3="-2.40758947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.7962288"
                              y3="0.32199232"
                              z3="-2.37961027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.36887265"
                              y3="0.27056298"
                              z3="-2.38673033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88376586"
                              y3="1.60967661"
                              z3="-2.42007096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.96051397"
                              y3="3.5719351"
                              z3="-2.40962529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.20240923"
                              y3="2.07436054"
                              z3="-2.37437138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.46959017"
                              y3="-0.53213324"
                              z3="-2.34117991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.75818317"
                              y3="-0.62959775"
                              z3="-2.35030226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.83853776"
                              y3="1.91271759"
                              z3="-2.39103289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04856353"
                              y3="1.26523981"
                              z3="-0.70697635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.00545273"
                              y3="0.04636076"
                              z3="1.02208295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18460918"
                              y3="0.83809965"
                              z3="0.99557949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88548681"
                              y3="0.91868469"
                              z3="1.00451038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.96675528"
                              y3="-1.04142778"
                              z3="0.99690986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.79575893"
                              y3="2.20988197"
                              z3="0.96591176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.20509703"
                              y3="0.46061553"
                              z3="0.96275983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.36812918"
                              y3="2.25890731"
                              z3="0.97115052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.84094097"
                              y3="0.61337719"
                              z3="0.97523454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.46770613"
                              y3="3.06509801"
                              z3="0.92718634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.75603006"
                              y3="3.15807683"
                              z3="0.93424931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-3.0017,2.4843,-2.4353;-4.1827,1.6949,-2.4076;-3.7962,.322,-2.3796;-2.3689,.2706,-2.3867;-1.8838,1.6097,-2.4201;-2.9605,3.5719,-2.4096;-5.2024,2.0744,-2.3744;-4.4696,-.5321,-2.3412;-1.7582,-.6296,-2.3503;-.8385,1.9127,-2.391;-3.0486,1.2652,-.707;-3.0055,.0464,1.0221;-4.1846,.8381,.9956;-1.8855,.9187,1.0045;-2.9668,-1.0414,.9969;-3.7958,2.2099,.9659;-5.2051,.4606,.9628;-2.3681,2.2589,.9712;-.8409,.6134,.9752;-4.4677,3.0651,.9272;-1.756,3.1581,.9342;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113432238869</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774229788123</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000237819311 0.000062625815 0.012372484449 0.005440749978</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000051418 0.003022349 0.003237340 0.005291839 0.012339482 0.015611298 0.018257332 0.018379069 0.018517328 0.018765600 0.026652950 0.036694193 0.036816351 0.036986099 0.037095687 0.049496679 0.049553677 0.054155442 0.054613668 0.079680963 0.082237562 0.093647672 0.096033206 0.139473963 0.156382159 0.159593813 0.160834790 0.168852375 0.199881582 0.200952743 0.201935496 0.209757091 0.215161808 0.217276631 0.223864050 0.228981524 0.253822056 0.300089434 0.480115343 0.487645416 0.489473159 0.492572055 0.550346614 0.708591741 0.716258511 0.734699113 0.742930893 1.170337547 1.172857087 1.174268856 1.207614405 1.281032697 1.315075063 1.315411321 1.341366635 1.370403998 1.468632451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.99525097"
                              y3="2.48395797"
                              z3="-2.43526763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.18053964"
                              y3="1.70080289"
                              z3="-2.40682712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.80116303"
                              y3="0.32580481"
                              z3="-2.37931262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.37407526"
                              y3="0.26706712"
                              z3="-2.38734284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88203797"
                              y3="1.60340353"
                              z3="-2.42097369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.94814148"
                              y3="3.57135465"
                              z3="-2.409657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.1982487"
                              y3="2.08564381"
                              z3="-2.3735799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.47880551"
                              y3="-0.52494861"
                              z3="-2.34088087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.76803323"
                              y3="-0.63626757"
                              z3="-2.35094304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.83518856"
                              y3="1.90088897"
                              z3="-2.39212957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04890612"
                              y3="1.26540523"
                              z3="-0.70701984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.99916505"
                              y3="0.04664488"
                              z3="1.02199231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18254381"
                              y3="0.83216315"
                              z3="0.99509358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88389941"
                              y3="0.92487921"
                              z3="1.00500292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.95466929"
                              y3="-1.04092151"
                              z3="0.99670906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.80081614"
                              y3="2.20608694"
                              z3="0.96587093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.20103712"
                              y3="0.44933917"
                              z3="0.96213329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.37352433"
                              y3="2.26248888"
                              z3="0.97167721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83773562"
                              y3="0.62512584"
                              z3="0.97588286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.4771684"
                              y3="3.05785875"
                              z3="0.92731389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.76608767"
                              y3="3.16484752"
                              z3="0.93504807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9953,2.484,-2.4353;-4.1805,1.7008,-2.4068;-3.8012,.3258,-2.3793;-2.3741,.2671,-2.3873;-1.882,1.6034,-2.421;-2.9481,3.5714,-2.4097;-5.1982,2.0856,-2.3736;-4.4788,-.5249,-2.3409;-1.768,-.6363,-2.3509;-.8352,1.9009,-2.3921;-3.0489,1.2654,-.707;-2.9992,.0466,1.022;-4.1825,.8322,.9951;-1.8839,.9249,1.005;-2.9547,-1.0409,.9967;-3.8008,2.2061,.9659;-5.201,.4493,.9621;-2.3735,2.2625,.9717;-.8377,.6251,.9759;-4.4772,3.0579,.9273;-1.7661,3.1648,.935;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113433222104</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774222034526</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000267543629 0.000055889400 0.024671723531 0.007870219617</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-1.315398161 0.000000173 0.003066688 0.004944957 0.006639162 0.012604647 0.016972331 0.018338507 0.018457450 0.018640548 0.020046284 0.027219836 0.036694273 0.036855413 0.037064501 0.037121574 0.049496523 0.050060548 0.054197766 0.055491468 0.079737920 0.083649185 0.094826097 0.097495554 0.148674830 0.156391025 0.160516519 0.161967030 0.184611646 0.200808488 0.202442564 0.203563471 0.211510860 0.216843735 0.222925933 0.224310542 0.225783336 0.256837557 0.312297157 0.481161939 0.487861298 0.492571143 0.496461856 0.595036407 0.709450217 0.718319421 0.741489338 1.054843924 1.170377176 1.172800188 1.178762171 1.266477061 1.310581599 1.314146971 1.331088152 1.367013169 1.481592173</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.99667166"
                              y3="2.48640039"
                              z3="-2.43509757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17287001"
                              y3="1.7090508"
                              z3="-2.40468918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.79286103"
                              y3="0.31758931"
                              z3="-2.38531552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38801623"
                              y3="0.24453296"
                              z3="-2.39242117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88153026"
                              y3="1.62101228"
                              z3="-2.41944589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.95014284"
                              y3="3.57100347"
                              z3="-2.41073224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.19136781"
                              y3="2.08407009"
                              z3="-2.36999891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.47596349"
                              y3="-0.51997468"
                              z3="-2.33591188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.77137"
                              y3="-0.63085207"
                              z3="-2.35076144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.83968995"
                              y3="1.90133515"
                              z3="-2.39499589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04266834"
                              y3="1.25497438"
                              z3="-0.68572922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.00015223"
                              y3="0.05291729"
                              z3="1.01535001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18726202"
                              y3="0.84794104"
                              z3="0.98762138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88242396"
                              y3="0.93515651"
                              z3="1.00640263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.95414958"
                              y3="-1.03798772"
                              z3="0.99773352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.82548787"
                              y3="2.19342516"
                              z3="0.96758861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.19898165"
                              y3="0.44908221"
                              z3="0.9624532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.35644439"
                              y3="2.25580251"
                              z3="0.97090627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83898"
                              y3="0.62409786"
                              z3="0.97524814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.47301357"
                              y3="3.05167024"
                              z3="0.9233489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.76699041"
                              y3="3.16037841"
                              z3="0.93123626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9967,2.4864,-2.4351;-4.1729,1.7091,-2.4047;-3.7929,.3176,-2.3853;-2.388,.2445,-2.3924;-1.8815,1.621,-2.4194;-2.9501,3.571,-2.4107;-5.1914,2.0841,-2.37;-4.476,-.52,-2.3359;-1.7714,-.6309,-2.3508;-.8397,1.9013,-2.395;-3.0427,1.255,-.6857;-3.0002,.0529,1.0154;-4.1873,.8479,.9876;-1.8824,.9352,1.0064;-2.9541,-1.038,.9977;-3.8255,2.1934,.9676;-5.199,.4491,.9625;-2.3564,2.2558,.9709;-.839,.6241,.9752;-4.473,3.0517,.9233;-1.767,3.1604,.9312;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.108810438852</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774743582350</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.078324105088 0.021469891331 0.008751452082 0.002623380122</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000002246 0.003065366 0.004309911 0.005885688 0.012452039 0.016107567 0.018335796 0.018435465 0.018605941 0.018927903 0.026838417 0.036694271 0.036832082 0.037037356 0.037097739 0.049482972 0.049651854 0.054189069 0.055116499 0.079659373 0.082665075 0.093590877 0.096924224 0.144955007 0.156380428 0.160102501 0.161466039 0.175643067 0.200776001 0.202348266 0.202524839 0.210903916 0.213194886 0.217555537 0.223818887 0.225655113 0.249935058 0.286720475 0.479932427 0.486698171 0.488738889 0.493867716 0.566681683 0.704130429 0.712689365 0.718981277 0.745752092 1.168172114 1.170964565 1.172983558 1.185357701 1.267852774 1.313277527 1.316055784 1.334132509 1.367995381 1.481629356</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.99582973"
                              y3="2.48674016"
                              z3="-2.4348446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17384027"
                              y3="1.70569979"
                              z3="-2.40406221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.79559167"
                              y3="0.32046838"
                              z3="-2.38445374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38407238"
                              y3="0.25301198"
                              z3="-2.3916096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8835261"
                              y3="1.61421675"
                              z3="-2.41883034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.95018113"
                              y3="3.57171725"
                              z3="-2.41066883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.19189059"
                              y3="2.08434461"
                              z3="-2.36998357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.47692319"
                              y3="-0.52101812"
                              z3="-2.33618552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.77013648"
                              y3="-0.63334417"
                              z3="-2.35090221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8385163"
                              y3="1.90181578"
                              z3="-2.39488497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04331839"
                              y3="1.25676928"
                              z3="-0.69215257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.0000847"
                              y3="0.05237695"
                              z3="1.01627361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18735736"
                              y3="0.84198552"
                              z3="0.98925243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88188265"
                              y3="0.93149602"
                              z3="1.00765032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.95428151"
                              y3="-1.03742549"
                              z3="0.99755861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.81673642"
                              y3="2.19741543"
                              z3="0.96729573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.19971306"
                              y3="0.44901593"
                              z3="0.96222218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.36346751"
                              y3="2.25759335"
                              z3="0.97128888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83869333"
                              y3="0.62410525"
                              z3="0.97534277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.47470751"
                              y3="3.05326053"
                              z3="0.92327696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.76628704"
                              y3="3.16138043"
                              z3="0.93120667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9958,2.4867,-2.4348;-4.1738,1.7057,-2.4041;-3.7956,.3205,-2.3845;-2.3841,.253,-2.3916;-1.8835,1.6142,-2.4188;-2.9502,3.5717,-2.4107;-5.1919,2.0843,-2.37;-4.4769,-.521,-2.3362;-1.7701,-.6333,-2.3509;-.8385,1.9018,-2.3949;-3.0433,1.2568,-.6922;-3.0001,.0524,1.0163;-4.1874,.842,.9893;-1.8819,.9315,1.0077;-2.9543,-1.0374,.9976;-3.8167,2.1974,.9673;-5.1997,.449,.9622;-2.3635,2.2576,.9713;-.8387,.6241,.9753;-4.4747,3.0533,.9233;-1.7663,3.1614,.9312;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.111536535647</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774329766232</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.065322997071 0.013349726732 0.012704211017 0.003783569096</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000004511 0.003064057 0.004234735 0.005881843 0.012424128 0.016063952 0.018303035 0.018435495 0.018591278 0.018929379 0.026732613 0.036692937 0.036774641 0.036993006 0.037094868 0.049463239 0.049653309 0.054184699 0.055117639 0.079579040 0.082605506 0.093429043 0.096449140 0.144938184 0.156312896 0.160080384 0.161450232 0.175133926 0.200712670 0.202331454 0.202463280 0.208728757 0.212137694 0.217132514 0.223095376 0.224354672 0.244246854 0.280538333 0.477332122 0.485307318 0.487994675 0.493843229 0.566292445 0.691822976 0.710153595 0.719441675 0.746672028 1.120388086 1.171695366 1.172814184 1.177243118 1.262014554 1.309361093 1.316719284 1.334234635 1.367381176 1.481357313</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.99499078"
                              y3="2.48559703"
                              z3="-2.43412999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17669125"
                              y3="1.70157824"
                              z3="-2.40387107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.79938748"
                              y3="0.32489044"
                              z3="-2.38171769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.37668375"
                              y3="0.26456174"
                              z3="-2.38950539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88393743"
                              y3="1.60476092"
                              z3="-2.41844795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.94978712"
                              y3="3.57248196"
                              z3="-2.41036701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.19369136"
                              y3="2.08500746"
                              z3="-2.36971878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.47834633"
                              y3="-0.52266807"
                              z3="-2.33705122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.76920756"
                              y3="-0.6357344"
                              z3="-2.35177697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.83752953"
                              y3="1.9020847"
                              z3="-2.39454246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04546466"
                              y3="1.2607403"
                              z3="-0.70257725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.99974677"
                              y3="0.04978122"
                              z3="1.01925665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18506407"
                              y3="0.83496072"
                              z3="0.99176141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88306645"
                              y3="0.92670302"
                              z3="1.00817842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.95454281"
                              y3="-1.0375875"
                              z3="0.99718281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.8040322"
                              y3="2.20298833"
                              z3="0.96605683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.20110761"
                              y3="0.44874551"
                              z3="0.96150469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.37269425"
                              y3="2.26050794"
                              z3="0.97213242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8382468"
                              y3="0.62450612"
                              z3="0.97594974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.4768382"
                              y3="3.0552487"
                              z3="0.92309569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.76598088"
                              y3="3.16247123"
                              z3="0.93137711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.995,2.4856,-2.4341;-4.1767,1.7016,-2.4039;-3.7994,.3249,-2.3817;-2.3767,.2646,-2.3895;-1.8839,1.6048,-2.4184;-2.9498,3.5725,-2.4104;-5.1937,2.085,-2.3697;-4.4783,-.5227,-2.3371;-1.7692,-.6357,-2.3518;-.8375,1.9021,-2.3945;-3.0455,1.2607,-.7026;-2.9997,.0498,1.0193;-4.1851,.835,.9918;-1.8831,.9267,1.0082;-2.9545,-1.0376,.9972;-3.804,2.203,.9661;-5.2011,.4487,.9615;-2.3727,2.2605,.9721;-.8382,.6245,.9759;-4.4768,3.0552,.9231;-1.766,3.1625,.9314;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113307480654</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774034420204</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011216089850 0.002738110239 0.012539567549 0.005413660965</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000014969 0.003064070 0.003652706 0.005846691 0.012419821 0.015496295 0.018102264 0.018385791 0.018511665 0.018755945 0.026721109 0.036692511 0.036767391 0.036929598 0.037093626 0.049463198 0.049646292 0.054156004 0.054857226 0.079634645 0.082730930 0.091638237 0.096117874 0.143080688 0.156277985 0.159749197 0.160944398 0.170365823 0.199892785 0.201390470 0.202300969 0.205306732 0.211573044 0.216894693 0.223101726 0.224227917 0.236508795 0.272650702 0.479437141 0.484853564 0.486271883 0.492954388 0.559100956 0.707023475 0.709440025 0.716491853 0.740681351 1.147475434 1.170180543 1.172901327 1.176714375 1.261545900 1.306773390 1.315713303 1.334007099 1.365375908 1.477020066</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.98944601"
                              y3="2.48374021"
                              z3="-2.43498694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17853366"
                              y3="1.7062981"
                              z3="-2.40534868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.80584584"
                              y3="0.32953576"
                              z3="-2.37892876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.3790642"
                              y3="0.26396946"
                              z3="-2.38883363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88068205"
                              y3="1.59787336"
                              z3="-2.42251913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.93724755"
                              y3="3.57096185"
                              z3="-2.40912296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.19414701"
                              y3="2.09631927"
                              z3="-2.37013765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.48747523"
                              y3="-0.51792445"
                              z3="-2.33954735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.77737146"
                              y3="-0.64221579"
                              z3="-2.3532285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.83242106"
                              y3="1.89021787"
                              z3="-2.39431217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.0481107"
                              y3="1.26484989"
                              z3="-0.70716062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.99332271"
                              y3="0.04689842"
                              z3="1.02216067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.18063195"
                              y3="0.82648825"
                              z3="0.99344954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88256752"
                              y3="0.93047793"
                              z3="1.00670998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.94316793"
                              y3="-1.04025683"
                              z3="0.99786932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.80537695"
                              y3="2.20247957"
                              z3="0.96460694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.19726572"
                              y3="0.43880109"
                              z3="0.96003513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.37846249"
                              y3="2.26560032"
                              z3="0.97231446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83497428"
                              y3="0.63584388"
                              z3="0.97973708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.4857357"
                              y3="3.05099373"
                              z3="0.92449689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.77518725"
                              y3="3.17067373"
                              z3="0.93553638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9894,2.4837,-2.435;-4.1785,1.7063,-2.4053;-3.8058,.3295,-2.3789;-2.3791,.264,-2.3888;-1.8807,1.5979,-2.4225;-2.9372,3.571,-2.4091;-5.1941,2.0963,-2.3701;-4.4875,-.5179,-2.3395;-1.7774,-.6422,-2.3532;-.8324,1.8902,-2.3943;-3.0481,1.2648,-.7072;-2.9933,.0469,1.0222;-4.1806,.8265,.9934;-1.8826,.9305,1.0067;-2.9432,-1.0403,.9979;-3.8054,2.2025,.9646;-5.1973,.4388,.96;-2.3785,2.2656,.9723;-.835,.6358,.9797;-4.4857,3.051,.9245;-1.7752,3.1707,.9355;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113434218475</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774209102572</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000344131351 0.000083907992 0.017534442788 0.007807205310</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000009988 0.002996947 0.003736792 0.006050777 0.012445790 0.015777357 0.018305559 0.018477621 0.018634149 0.019782389 0.028992116 0.036696705 0.036936247 0.037093209 0.037455728 0.049459501 0.049556418 0.054140771 0.055700061 0.079784470 0.082586753 0.090140803 0.096479569 0.144123591 0.156306515 0.159765085 0.161635053 0.170375261 0.189236660 0.200011795 0.202599065 0.203304985 0.212580893 0.217119915 0.220436440 0.223775938 0.239934854 0.277307504 0.477592537 0.485833910 0.492423640 0.497916620 0.556167471 0.701703987 0.711399005 0.727899883 0.769679237 1.159176442 1.172807393 1.173717474 1.180037136 1.264930055 1.314160664 1.315657790 1.336109525 1.376074196 1.479797693</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.98024143"
                              y3="2.48315893"
                              z3="-2.43466149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17536608"
                              y3="1.71472184"
                              z3="-2.40370277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.81290564"
                              y3="0.33511961"
                              z3="-2.37829859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38660098"
                              y3="0.25900861"
                              z3="-2.38992661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87833148"
                              y3="1.58892782"
                              z3="-2.42402775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.91971311"
                              y3="3.56997022"
                              z3="-2.4090383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.18795488"
                              y3="2.11243589"
                              z3="-2.36801897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.50064807"
                              y3="-0.5073894"
                              z3="-2.33857493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.79161235"
                              y3="-0.65161514"
                              z3="-2.35478411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82789272"
                              y3="1.87332962"
                              z3="-2.39690479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04803637"
                              y3="1.26489801"
                              z3="-0.70710148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.98433228"
                              y3="0.04741624"
                              z3="1.02211742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17760371"
                              y3="0.81799967"
                              z3="0.99221369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88043697"
                              y3="0.93936589"
                              z3="1.00809467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.92584781"
                              y3="-1.03928565"
                              z3="0.99773888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.81260161"
                              y3="2.19696917"
                              z3="0.96419547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.19129653"
                              y3="0.42265816"
                              z3="0.95805892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.38620082"
                              y3="2.27064444"
                              z3="0.97335501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83061515"
                              y3="0.65265705"
                              z3="0.98158818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.49917853"
                              y3="3.04047424"
                              z3="0.92362625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.78962077"
                              y3="3.18016038"
                              z3="0.93684131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9802,2.4832,-2.4347;-4.1754,1.7147,-2.4037;-3.8129,.3351,-2.3783;-2.3866,.259,-2.3899;-1.8783,1.5889,-2.424;-2.9197,3.57,-2.409;-5.188,2.1124,-2.368;-4.5006,-.5074,-2.3386;-1.7916,-.6516,-2.3548;-.8279,1.8733,-2.3969;-3.048,1.2649,-.7071;-2.9843,.0474,1.0221;-4.1776,.818,.9922;-1.8804,.9394,1.0081;-2.9258,-1.0393,.9977;-3.8126,2.197,.9642;-5.1913,.4227,.9581;-2.3862,2.2706,.9734;-.8306,.6527,.9816;-4.4992,3.0405,.9236;-1.7896,3.1802,.9368;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113437266922</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774186681251</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000470661552 0.000110373305 0.045821913827 0.011259728486</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.010996821 -0.000120243 0.002994085 0.005726408 0.006745882 0.012525080 0.016200046 0.018343018 0.018484131 0.018626859 0.022199770 0.035998044 0.036696091 0.036936330 0.037094635 0.049294349 0.049484062 0.052603073 0.054346200 0.076570860 0.079812839 0.090073170 0.094462650 0.138860316 0.152966663 0.156313780 0.159767713 0.165825601 0.170958453 0.199911766 0.201757236 0.202911573 0.212437141 0.216396685 0.218032217 0.223368333 0.238706157 0.274587513 0.452222836 0.477725175 0.486578024 0.492557942 0.555018906 0.655991201 0.701568054 0.710850267 0.734607656 1.149603060 1.161426318 1.172812406 1.176423784 1.260941782 1.292985154 1.315175064 1.335541848 1.351204004 1.457704306</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.97994519"
                              y3="2.47558283"
                              z3="-2.42308175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17439927"
                              y3="1.71319589"
                              z3="-2.39770335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.81080157"
                              y3="0.33552151"
                              z3="-2.37718746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38687365"
                              y3="0.25831554"
                              z3="-2.37577992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8791116"
                              y3="1.57878807"
                              z3="-2.40931924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.90937554"
                              y3="3.5557439"
                              z3="-2.40758253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.18914898"
                              y3="2.10132503"
                              z3="-2.40370522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.49606414"
                              y3="-0.50798607"
                              z3="-2.35905706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.7934462"
                              y3="-0.65147311"
                              z3="-2.34886856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.833129"
                              y3="1.86657832"
                              z3="-2.40835531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05537682"
                              y3="1.27358922"
                              z3="-0.69840677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.98433237"
                              y3="0.05459467"
                              z3="1.02813531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17143375"
                              y3="0.82786914"
                              z3="1.00185199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88069116"
                              y3="0.94623411"
                              z3="1.00841633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.93607247"
                              y3="-1.03459015"
                              z3="0.97902644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.81322073"
                              y3="2.19570937"
                              z3="0.97775051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.17946189"
                              y3="0.42692701"
                              z3="0.94836558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.38778357"
                              y3="2.27340736"
                              z3="0.97842766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83240463"
                              y3="0.65944064"
                              z3="0.93576627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.49707081"
                              y3="3.03767899"
                              z3="0.95341075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.79689397"
                              y3="3.18517332"
                              z3="0.95068635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9799,2.4756,-2.4231;-4.1744,1.7132,-2.3977;-3.8108,.3355,-2.3772;-2.3869,.2583,-2.3758;-1.8791,1.5788,-2.4093;-2.9094,3.5557,-2.4076;-5.1891,2.1013,-2.4037;-4.4961,-.508,-2.3591;-1.7934,-.6515,-2.3489;-.8331,1.8666,-2.4084;-3.0554,1.2736,-.6984;-2.9843,.0546,1.0281;-4.1714,.8279,1.0019;-1.8807,.9462,1.0084;-2.9361,-1.0346,.979;-3.8132,2.1957,.9778;-5.1795,.4269,.9484;-2.3878,2.2734,.9784;-.8324,.6594,.9358;-4.4971,3.0377,.9534;-1.7969,3.1852,.9507;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.112811947756</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.773727140934</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015622065607 0.004624073991 0.009570727978 0.003753196442</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000119881 0.002956787 0.003985166 0.006054990 0.012481625 0.015292213 0.018311881 0.018481835 0.018611185 0.019063047 0.032443566 0.036693892 0.036929130 0.037094451 0.037126029 0.049420430 0.049622284 0.054274640 0.054939902 0.079729557 0.083516967 0.090257078 0.099374289 0.143083985 0.156310835 0.159702314 0.161089027 0.169654439 0.199844853 0.201354919 0.202896592 0.206925355 0.212458137 0.217312229 0.223308943 0.225353249 0.239064214 0.274916960 0.472952631 0.479099301 0.486604513 0.492570081 0.558183865 0.676982903 0.709224515 0.723646384 0.741256953 1.156076011 1.172045480 1.175249744 1.176838904 1.263272785 1.308635687 1.315693400 1.335545331 1.382230461 1.460940156</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.97842646"
                              y3="2.47848565"
                              z3="-2.42924913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17479834"
                              y3="1.71238114"
                              z3="-2.40389836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.81177866"
                              y3="0.33342746"
                              z3="-2.37598182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38672169"
                              y3="0.25632696"
                              z3="-2.38008029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87796142"
                              y3="1.5836795"
                              z3="-2.41634869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.91161934"
                              y3="3.56332291"
                              z3="-2.40769285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.18926421"
                              y3="2.10525584"
                              z3="-2.39586836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.49853114"
                              y3="-0.50971626"
                              z3="-2.35338072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.79228797"
                              y3="-0.65407503"
                              z3="-2.34644161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82828255"
                              y3="1.86772156"
                              z3="-2.40189935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05431461"
                              y3="1.27088991"
                              z3="-0.70083429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.98365652"
                              y3="0.05094983"
                              z3="1.02249156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17543309"
                              y3="0.82180834"
                              z3="1.00164466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87970637"
                              y3="0.94344369"
                              z3="1.00264245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.93210227"
                              y3="-1.03589485"
                              z3="0.98262597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.813014"
                              y3="2.19890832"
                              z3="0.97847036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.18677772"
                              y3="0.42509649"
                              z3="0.95442801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.38736304"
                              y3="2.27430086"
                              z3="0.97873971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83068128"
                              y3="0.65817144"
                              z3="0.945337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.50006692"
                              y3="3.041286"
                              z3="0.95027546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.79424971"
                              y3="3.18585583"
                              z3="0.94781032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9784,2.4785,-2.4292;-4.1748,1.7124,-2.4039;-3.8118,.3334,-2.376;-2.3867,.2563,-2.3801;-1.878,1.5837,-2.4163;-2.9116,3.5633,-2.4077;-5.1893,2.1053,-2.3959;-4.4985,-.5097,-2.3534;-1.7923,-.6541,-2.3464;-.8283,1.8677,-2.4019;-3.0543,1.2709,-.7008;-2.9837,.0509,1.0225;-4.1754,.8218,1.0016;-1.8797,.9434,1.0026;-2.9321,-1.0359,.9826;-3.813,2.1989,.9785;-5.1868,.4251,.9544;-2.3874,2.2743,.9787;-.8307,.6582,.9453;-4.5001,3.0413,.9503;-1.7942,3.1859,.9478;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113297192210</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774036853875</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003845466652 0.001027134091 0.019286903788 0.005413068909</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000123877 0.002683238 0.003124160 0.005838011 0.012411157 0.014643872 0.018283078 0.018424956 0.018580403 0.019089478 0.032548320 0.036686848 0.036925231 0.037093691 0.037122217 0.049418757 0.049611567 0.054273446 0.054840613 0.079546275 0.083349546 0.089237343 0.099327041 0.143074505 0.156307777 0.159691755 0.161020290 0.169097948 0.199834031 0.200364206 0.202601114 0.206510451 0.212337819 0.217297392 0.222991484 0.226424578 0.239036061 0.274970251 0.469832330 0.477225720 0.486598885 0.492535611 0.558128579 0.673343089 0.709056443 0.725727148 0.741406523 1.154947619 1.171670024 1.176039392 1.177309025 1.263135621 1.303799637 1.316076310 1.333677718 1.357918485 1.459374481</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.97776274"
                              y3="2.48185976"
                              z3="-2.43733257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17385341"
                              y3="1.71461493"
                              z3="-2.4085875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.81244862"
                              y3="0.33455507"
                              z3="-2.37966095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.38647085"
                              y3="0.25745824"
                              z3="-2.38587153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87698571"
                              y3="1.58607614"
                              z3="-2.42151831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.91534534"
                              y3="3.56839177"
                              z3="-2.41303831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.18697169"
                              y3="2.11231993"
                              z3="-2.37963094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.50065809"
                              y3="-0.50782881"
                              z3="-2.34089097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.79245741"
                              y3="-0.65381452"
                              z3="-2.34475448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82600187"
                              y3="1.8691867"
                              z3="-2.39006319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.05339722"
                              y3="1.26918464"
                              z3="-0.70723208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.98395663"
                              y3="0.04840796"
                              z3="1.01813959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17765364"
                              y3="0.81834925"
                              z3="0.99710035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.88021705"
                              y3="0.94132919"
                              z3="1.00012711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.92539417"
                              y3="-1.03833503"
                              z3="0.9870583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.81412136"
                              y3="2.19680813"
                              z3="0.97137736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.19058482"
                              y3="0.42197523"
                              z3="0.96662713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.38780083"
                              y3="2.27218591"
                              z3="0.97308027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.83054128"
                              y3="0.65607789"
                              z3="0.9646239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.50142199"
                              y3="3.03986782"
                              z3="0.9423963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.79299257"
                              y3="3.1829554"
                              z3="0.9408405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9778,2.4819,-2.4373;-4.1739,1.7146,-2.4086;-3.8124,.3346,-2.3797;-2.3865,.2575,-2.3859;-1.877,1.5861,-2.4215;-2.9153,3.5684,-2.413;-5.187,2.1123,-2.3796;-4.5007,-.5078,-2.3409;-1.7925,-.6538,-2.3448;-.826,1.8692,-2.3901;-3.0534,1.2692,-.7072;-2.984,.0484,1.0181;-4.1777,.8183,.9971;-1.8802,.9413,1.0001;-2.9254,-1.0383,.9871;-3.8141,2.1968,.9714;-5.1906,.422,.9666;-2.3878,2.2722,.9731;-.8305,.6561,.9646;-4.5014,3.0399,.9424;-1.793,3.183,.9408;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113427892153</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774158386476</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000963007279 0.000285742551 0.015780612315 0.007801326789</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000130210 0.002933869 0.003417098 0.005887147 0.012468613 0.015537055 0.018349488 0.018541443 0.018658886 0.019306375 0.036210358 0.036695030 0.036930393 0.037094107 0.041385702 0.049418154 0.049722422 0.054264781 0.054889449 0.080302072 0.083205824 0.089537009 0.099164808 0.143600779 0.156309898 0.159673973 0.160835795 0.169073422 0.199789470 0.201202783 0.202613675 0.204329159 0.212338308 0.217253201 0.223228992 0.223981939 0.239931413 0.275309305 0.469532016 0.477399672 0.486889482 0.492720988 0.562717904 0.675851780 0.708929731 0.724966423 0.740009549 1.170323714 1.174127310 1.176003123 1.178938151 1.263181007 1.303182798 1.315950498 1.340124294 1.364790751 1.459884639</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.97105168"
                              y3="2.48237083"
                              z3="-2.43484607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.17201855"
                              y3="1.72283968"
                              z3="-2.40305579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.81936046"
                              y3="0.34034371"
                              z3="-2.37777254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.39370035"
                              y3="0.25408345"
                              z3="-2.39002849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87581204"
                              y3="1.57992386"
                              z3="-2.42490068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.90209956"
                              y3="3.56857492"
                              z3="-2.40949791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.1819066"
                              y3="2.12755845"
                              z3="-2.36888176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.51287883"
                              y3="-0.49747219"
                              z3="-2.33853812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.80516546"
                              y3="-0.66076585"
                              z3="-2.35410785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82327235"
                              y3="1.85666736"
                              z3="-2.39775072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04934601"
                              y3="1.26585342"
                              z3="-0.70698117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.9757982"
                              y3="0.04816653"
                              z3="1.02138215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17467476"
                              y3="0.81019373"
                              z3="0.99250552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87832912"
                              y3="0.94821173"
                              z3="1.0075843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.9097538"
                              y3="-1.03828867"
                              z3="0.99592888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.81983747"
                              y3="2.19150524"
                              z3="0.96538426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.18536345"
                              y3="0.40736654"
                              z3="0.95856906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.39387354"
                              y3="2.27562282"
                              z3="0.97387303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82645659"
                              y3="0.66907987"
                              z3="0.97933953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.51233608"
                              y3="3.03018644"
                              z3="0.92661569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.80400241"
                              y3="3.18960371"
                              z3="0.93796869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9711,2.4824,-2.4348;-4.172,1.7228,-2.4031;-3.8194,.3403,-2.3778;-2.3937,.2541,-2.39;-1.8758,1.5799,-2.4249;-2.9021,3.5686,-2.4095;-5.1819,2.1276,-2.3689;-4.5129,-.4975,-2.3385;-1.8052,-.6608,-2.3541;-.8233,1.8567,-2.3978;-3.0493,1.2659,-.707;-2.9758,.0482,1.0214;-4.1747,.8102,.9925;-1.8783,.9482,1.0076;-2.9098,-1.0383,.9959;-3.8198,2.1915,.9654;-5.1854,.4074,.9586;-2.3939,2.2756,.9739;-.8265,.6691,.9793;-4.5123,3.0302,.9266;-1.804,3.1896,.938;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113442025598</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774159816401</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000172328345 0.000053317931 0.024855700654 0.011240686882</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.000005760 0.002945019 0.003373772 0.005896369 0.012554251 0.016326064 0.018357216 0.018583986 0.018710640 0.020475920 0.036347793 0.036704033 0.037000958 0.037097508 0.042111190 0.049422721 0.049752848 0.054418817 0.055198058 0.080402505 0.086579439 0.091612209 0.100739915 0.144407231 0.156320129 0.159707350 0.161072513 0.169515413 0.200138129 0.201727275 0.204926508 0.205984592 0.214558705 0.217681793 0.223135566 0.232921681 0.246904719 0.279719578 0.477504057 0.478523735 0.488962198 0.496656300 0.563281775 0.699516304 0.709447309 0.730101541 0.759084316 1.171590393 1.174886067 1.178509480 1.187112922 1.266217770 1.308927509 1.316365166 1.349921526 1.387294179 1.461277463</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.95803236"
                              y3="2.48167623"
                              z3="-2.4341791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16744235"
                              y3="1.73521341"
                              z3="-2.40017071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.82947868"
                              y3="0.34857951"
                              z3="-2.3768956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.40473358"
                              y3="0.24721605"
                              z3="-2.39243257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87262597"
                              y3="1.56733344"
                              z3="-2.42766486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.87727602"
                              y3="3.56712036"
                              z3="-2.40850641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.17281669"
                              y3="2.15100201"
                              z3="-2.36386376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.53172081"
                              y3="-0.48200744"
                              z3="-2.33675226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.82575365"
                              y3="-0.67388272"
                              z3="-2.35754209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.81701111"
                              y3="1.83270151"
                              z3="-2.40147774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04878997"
                              y3="1.26542478"
                              z3="-0.70717082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.96287372"
                              y3="0.04898638"
                              z3="1.02167381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.17019088"
                              y3="0.79797617"
                              z3="0.99023531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87524466"
                              y3="0.96092444"
                              z3="1.01022619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.8848981"
                              y3="-1.03691711"
                              z3="0.99740387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.83020375"
                              y3="2.18317498"
                              z3="0.96344865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.17660207"
                              y3="0.3842361"
                              z3="0.95564444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.40498893"
                              y3="2.28258206"
                              z3="0.97467959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82020594"
                              y3="0.69290513"
                              z3="0.98454498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.5315115"
                              y3="3.01458471"
                              z3="0.92281293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.82463656"
                              y3="3.2027956"
                              z3="0.93877614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.958,2.4817,-2.4342;-4.1674,1.7352,-2.4002;-3.8295,.3486,-2.3769;-2.4047,.2472,-2.3924;-1.8726,1.5673,-2.4277;-2.8773,3.5671,-2.4085;-5.1728,2.151,-2.3639;-4.5317,-.482,-2.3368;-1.8258,-.6739,-2.3575;-.817,1.8327,-2.4015;-3.0488,1.2654,-.7072;-2.9629,.049,1.0217;-4.1702,.798,.9902;-1.8752,.9609,1.0102;-2.8849,-1.0369,.9974;-3.8302,2.1832,.9634;-5.1766,.3842,.9556;-2.405,2.2826,.9747;-.8202,.6929,.9845;-4.5315,3.0146,.9228;-1.8246,3.2028,.9388;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113449564033</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774135599315</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000432736057 0.000153881305 0.055953401366 0.016221224485</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.010015981 0.000031476 0.003075601 0.005856615 0.012504865 0.016423694 0.017586438 0.018418423 0.018722975 0.019928202 0.036055997 0.036402012 0.036842762 0.037079789 0.037936758 0.049442064 0.049799627 0.054386251 0.055214037 0.080450074 0.080506438 0.091924425 0.101072000 0.140041026 0.155740038 0.158082092 0.161045407 0.167251441 0.173508875 0.200833443 0.203536641 0.207250994 0.210770127 0.216414626 0.221908662 0.228771910 0.244800406 0.276837933 0.477265703 0.479528976 0.487016939 0.490948709 0.563695874 0.696209378 0.711005085 0.723570131 0.741569211 1.171930200 1.174235715 1.177884870 1.186053892 1.262097455 1.303042145 1.315567384 1.320454526 1.400793226 1.459131317</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.96415014"
                              y3="2.47751818"
                              z3="-2.41599896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16713605"
                              y3="1.73089812"
                              z3="-2.38447312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.82911499"
                              y3="0.35116828"
                              z3="-2.38876123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.41056372"
                              y3="0.25350068"
                              z3="-2.41334748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88207192"
                              y3="1.57156527"
                              z3="-2.43629264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.89094039"
                              y3="3.56036019"
                              z3="-2.39711714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.16516655"
                              y3="2.15396962"
                              z3="-2.31252888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.53030667"
                              y3="-0.47560299"
                              z3="-2.32400636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.83055547"
                              y3="-0.66399883"
                              z3="-2.3884118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82827604"
                              y3="1.83449664"
                              z3="-2.41296959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.03052379"
                              y3="1.2536906"
                              z3="-0.71210184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.96279102"
                              y3="0.05536587"
                              z3="1.03637774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16438926"
                              y3="0.79703967"
                              z3="0.97380194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87750543"
                              y3="0.95837183"
                              z3="1.03156243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.88497405"
                              y3="-1.02503017"
                              z3="1.0165618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.82275371"
                              y3="2.18091473"
                              z3="0.92669757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.16913831"
                              y3="0.38966656"
                              z3="0.93473859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.40359161"
                              y3="2.27978978"
                              z3="0.96834298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.8256761"
                              y3="0.68825298"
                              z3="1.04049838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.5253914"
                              y3="3.00633248"
                              z3="0.86745076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.8220207"
                              y3="3.19335612"
                              z3="0.94276685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9642,2.4775,-2.416;-4.1671,1.7309,-2.3845;-3.8291,.3512,-2.3888;-2.4106,.2535,-2.4133;-1.8821,1.5716,-2.4363;-2.8909,3.5604,-2.3971;-5.1652,2.154,-2.3125;-4.5303,-.4756,-2.324;-1.8306,-.664,-2.3884;-.8283,1.8345,-2.413;-3.0305,1.2537,-.7121;-2.9628,.0554,1.0364;-4.1644,.797,.9738;-1.8775,.9584,1.0316;-2.885,-1.025,1.0166;-3.8228,2.1809,.9267;-5.1691,.3897,.9347;-2.4036,2.2798,.9683;-.8257,.6883,1.0405;-4.5254,3.0063,.8675;-1.822,3.1934,.9428;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.112796162230</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.773607054869</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.016311295507 0.004419022136 0.015632691762 0.005407021559</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000030499 0.003072810 0.005454293 0.006490733 0.012553707 0.016593387 0.018382571 0.018700078 0.018757828 0.022156797 0.036341950 0.036713890 0.037053457 0.037167160 0.046697726 0.049475698 0.049809858 0.054447401 0.055385554 0.080482992 0.086535959 0.093689173 0.103765740 0.144882544 0.156484601 0.159905372 0.161047176 0.169185215 0.200795093 0.202405287 0.205801851 0.209020702 0.214246995 0.219296064 0.223607326 0.237909941 0.264188357 0.286780193 0.478273126 0.480123561 0.490092962 0.491334253 0.564777670 0.704398930 0.711019993 0.731515815 0.753741292 1.173295671 1.176702183 1.181799952 1.186421275 1.264707032 1.307178283 1.316384573 1.359198470 1.404020713 1.460280669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.96223391"
                              y3="2.4811722"
                              z3="-2.42536986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16939677"
                              y3="1.73372213"
                              z3="-2.38614482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.83103855"
                              y3="0.34951979"
                              z3="-2.37848959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.40749793"
                              y3="0.24920101"
                              z3="-2.40656436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87731245"
                              y3="1.56918176"
                              z3="-2.43557473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.88463619"
                              y3="3.56601313"
                              z3="-2.39333006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.17207541"
                              y3="2.15076688"
                              z3="-2.32656742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.53245552"
                              y3="-0.47984258"
                              z3="-2.33192676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.82835827"
                              y3="-0.67082298"
                              z3="-2.38671682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.82264948"
                              y3="1.83443939"
                              z3="-2.41633479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.03473955"
                              y3="1.25510543"
                              z3="-0.70834228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.96264881"
                              y3="0.05112541"
                              z3="1.03173222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16822015"
                              y3="0.79889216"
                              z3="0.97620125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.8756679"
                              y3="0.96038952"
                              z3="1.02769263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.88441012"
                              y3="-1.0327733"
                              z3="1.01633127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.82635832"
                              y3="2.18360916"
                              z3="0.94233027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.17348321"
                              y3="0.38625294"
                              z3="0.93286167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.40285941"
                              y3="2.28149286"
                              z3="0.9737724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.82190459"
                              y3="0.6913936"
                              z3="1.02608529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.52715669"
                              y3="3.01299751"
                              z3="0.87964518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.82193408"
                              y3="3.19978958"
                              z3="0.94149929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9622,2.4812,-2.4254;-4.1694,1.7337,-2.3861;-3.831,.3495,-2.3785;-2.4075,.2492,-2.4066;-1.8773,1.5692,-2.4356;-2.8846,3.566,-2.3933;-5.1721,2.1508,-2.3266;-4.5325,-.4798,-2.3319;-1.8284,-.6708,-2.3867;-.8226,1.8344,-2.4163;-3.0347,1.2551,-.7083;-2.9626,.0511,1.0317;-4.1682,.7989,.9762;-1.8757,.9604,1.0277;-2.8844,-1.0328,1.0163;-3.8264,2.1836,.9423;-5.1735,.3863,.9329;-2.4029,2.2815,.9738;-.8219,.6914,1.0261;-4.5272,3.013,.8796;-1.8219,3.1998,.9415;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113355165918</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.773996447668</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003411220432 0.000951651781 0.028198607193 0.007798048140</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000027952 0.003072400 0.004166737 0.005908733 0.012560490 0.016536458 0.018384479 0.018702243 0.018758073 0.021461548 0.036341455 0.036710039 0.037044130 0.037150245 0.046677326 0.049457169 0.049809379 0.054437923 0.055378470 0.080476034 0.086416663 0.093863621 0.104092046 0.144970207 0.156510093 0.160027405 0.161047242 0.168104474 0.197050637 0.202197562 0.205415024 0.206653518 0.210876094 0.219575772 0.223776275 0.233088738 0.240370456 0.276100526 0.476667382 0.478636797 0.487208271 0.491240700 0.565329288 0.693892551 0.710599303 0.732499095 0.744272986 1.173386993 1.176890361 1.180519936 1.186316211 1.264114396 1.302824008 1.316316611 1.347752944 1.400476801 1.460309311</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.95777053"
                              y3="2.48187919"
                              z3="-2.43081639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16781072"
                              y3="1.73671535"
                              z3="-2.39488062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.83150318"
                              y3="0.34977444"
                              z3="-2.3768853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.40699049"
                              y3="0.24670854"
                              z3="-2.39758058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.87336764"
                              y3="1.56640229"
                              z3="-2.43125822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.87601322"
                              y3="3.56710779"
                              z3="-2.40190209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.17231881"
                              y3="2.15380642"
                              z3="-2.35070354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.53496921"
                              y3="-0.47982377"
                              z3="-2.33509029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.82924774"
                              y3="-0.67526087"
                              z3="-2.36972418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.81746067"
                              y3="1.83052195"
                              z3="-2.41026061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04347156"
                              y3="1.26174733"
                              z3="-0.70721788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.96111617"
                              y3="0.04930537"
                              z3="1.02543128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16938027"
                              y3="0.79663921"
                              z3="0.98515576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87483153"
                              y3="0.96250152"
                              z3="1.01802677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.88140661"
                              y3="-1.03645658"
                              z3="1.00603108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.8307354"
                              y3="2.18243379"
                              z3="0.95637249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.17496235"
                              y3="0.38158182"
                              z3="0.94509929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.40578618"
                              y3="2.28332111"
                              z3="0.9750823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81937364"
                              y3="0.69600551"
                              z3="1.00079151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.5324037"
                              y3="3.01280802"
                              z3="0.90784379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.82611767"
                              y3="3.20390717"
                              z3="0.93927542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9578,2.4819,-2.4308;-4.1678,1.7367,-2.3949;-3.8315,.3498,-2.3769;-2.407,.2467,-2.3976;-1.8734,1.5664,-2.4313;-2.876,3.5671,-2.4019;-5.1723,2.1538,-2.3507;-4.535,-.4798,-2.3351;-1.8292,-.6753,-2.3697;-.8175,1.8305,-2.4103;-3.0435,1.2617,-.7072;-2.9611,.0493,1.0254;-4.1694,.7966,.9852;-1.8748,.9625,1.018;-2.8814,-1.0365,1.006;-3.8307,2.1824,.9564;-5.175,.3816,.9451;-2.4058,2.2833,.9751;-.8194,.696,1.0008;-4.5324,3.0128,.9078;-1.8261,3.2039,.9393;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113442008591</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774148401179</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000470646005 0.000165499590 0.025711463117 0.011257534175</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000026673 0.003071331 0.003591617 0.005879807 0.012601465 0.016530910 0.018409724 0.018720455 0.018987363 0.021298180 0.036339705 0.036706110 0.037039824 0.037135596 0.046758237 0.049459639 0.049810683 0.054476769 0.055346799 0.080507705 0.086215299 0.093650852 0.103818030 0.144034547 0.156503295 0.159914651 0.160959167 0.168997965 0.198656828 0.201376361 0.205773291 0.207743977 0.212320481 0.219085555 0.223044138 0.230984370 0.240306338 0.274704329 0.476917112 0.478519821 0.486562009 0.491185295 0.565294626 0.690516281 0.710249090 0.731832341 0.744599120 1.173523990 1.176822606 1.180163358 1.188020141 1.263894975 1.304131237 1.316278492 1.355430866 1.399648891 1.460420169</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.94385324"
                              y3="2.4804041"
                              z3="-2.43343095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16208353"
                              y3="1.74793805"
                              z3="-2.3966911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.83981188"
                              y3="0.35736721"
                              z3="-2.37566561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.41638745"
                              y3="0.23995554"
                              z3="-2.39488451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86933102"
                              y3="1.55356856"
                              z3="-2.43081116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.85030175"
                              y3="3.56485949"
                              z3="-2.40741917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.16250341"
                              y3="2.17530648"
                              z3="-2.35852715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.55112454"
                              y3="-0.46537202"
                              z3="-2.3349486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.84775947"
                              y3="-0.68774736"
                              z3="-2.36130652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.81050474"
                              y3="1.80656892"
                              z3="-2.40594486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04831326"
                              y3="1.26548818"
                              z3="-0.70729546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.94939826"
                              y3="0.05038872"
                              z3="1.02174609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16538883"
                              y3="0.78517684"
                              z3="0.98793412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87238825"
                              y3="0.97463772"
                              z3="1.01224596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.85888147"
                              y3="-1.03455"
                              z3="0.99749669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84116944"
                              y3="2.17434129"
                              z3="0.96208275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.16695668"
                              y3="0.35994057"
                              z3="0.9523801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.41724135"
                              y3="2.29005628"
                              z3="0.97589263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81427509"
                              y3="0.71866619"
                              z3="0.9882964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.55196953"
                              y3="2.99776018"
                              z3="0.92042466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.84739409"
                              y3="3.21687066"
                              z3="0.94121568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9439,2.4804,-2.4334;-4.1621,1.7479,-2.3967;-3.8398,.3574,-2.3757;-2.4164,.24,-2.3949;-1.8693,1.5536,-2.4308;-2.8503,3.5649,-2.4074;-5.1625,2.1753,-2.3585;-4.5511,-.4654,-2.3349;-1.8478,-.6877,-2.3613;-.8105,1.8066,-2.4059;-3.0483,1.2655,-.7073;-2.9494,.0504,1.0217;-4.1654,.7852,.9879;-1.8724,.9746,1.0122;-2.8589,-1.0346,.9975;-3.8412,2.1743,.9621;-5.167,.3599,.9524;-2.4172,2.2901,.9759;-.8143,.7187,.9883;-4.552,2.9978,.9204;-1.8474,3.2169,.9412;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113456195676</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774092972683</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000680229647 0.000162666541 0.020096872291 0.008814512247</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000153704 0.003056281 0.003661857 0.005660556 0.012476051 0.015948178 0.018353044 0.018615258 0.018803113 0.020281604 0.036338721 0.036692519 0.036988539 0.037133783 0.044728792 0.049291520 0.049781603 0.054481959 0.055050962 0.080589889 0.085949691 0.093095712 0.102394775 0.135256030 0.144891747 0.156954050 0.160082852 0.161164768 0.172792755 0.201629926 0.202416558 0.207829218 0.210354018 0.219288805 0.222881693 0.224762420 0.239254801 0.275472335 0.473141442 0.479784237 0.486448384 0.490815312 0.565622709 0.682576095 0.709968897 0.732773087 0.743103183 1.170846522 1.176280775 1.178319008 1.182572429 1.265587991 1.301984262 1.316797569 1.350126792 1.399954050 1.455828355</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93339788"
                              y3="2.47914169"
                              z3="-2.43246545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15794906"
                              y3="1.75695612"
                              z3="-2.39461926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84709453"
                              y3="0.36388809"
                              z3="-2.37515982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42507992"
                              y3="0.23477881"
                              z3="-2.39635828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86712207"
                              y3="1.54325553"
                              z3="-2.43268259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83020488"
                              y3="3.5626544"
                              z3="-2.40635128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15456108"
                              y3="2.192662"
                              z3="-2.35629198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56509174"
                              y3="-0.45284722"
                              z3="-2.33410682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86440421"
                              y3="-0.69764779"
                              z3="-2.36351974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80624107"
                              y3="1.78694775"
                              z3="-2.40960722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04818423"
                              y3="1.26575975"
                              z3="-0.70710487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.93960512"
                              y3="0.05168114"
                              z3="1.02192764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16158667"
                              y3="0.776027"
                              z3="0.98702894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87047355"
                              y3="0.98472576"
                              z3="1.01343154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.83989783"
                              y3="-1.03214169"
                              z3="0.99736676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84893168"
                              y3="2.16785806"
                              z3="0.96171925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.1592416"
                              y3="0.3421749"
                              z3="0.94985617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42634251"
                              y3="2.29544916"
                              z3="0.97665098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81040788"
                              y3="0.73802902"
                              z3="0.98987932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56650697"
                              y3="2.98514317"
                              z3="0.92039347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.8647128"
                              y3="3.22712994"
                              z3="0.94280325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9334,2.4791,-2.4325;-4.1579,1.757,-2.3946;-3.8471,.3639,-2.3752;-2.4251,.2348,-2.3964;-1.8671,1.5433,-2.4327;-2.8302,3.5627,-2.4064;-5.1546,2.1927,-2.3563;-4.5651,-.4528,-2.3341;-1.8644,-.6976,-2.3635;-.8062,1.7869,-2.4096;-3.0482,1.2658,-.7071;-2.9396,.0517,1.0219;-4.1616,.776,.987;-1.8705,.9847,1.0134;-2.8399,-1.0321,.9974;-3.8489,2.1679,.9617;-5.1592,.3422,.9499;-2.4263,2.2954,.9767;-.8104,.738,.9899;-4.5665,2.9851,.9204;-1.8647,3.2271,.9428;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458303883</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774062046258</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000312183777 0.000089378735 0.004293754543 0.001829855977</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000193041 0.003057677 0.003655279 0.005761529 0.012490559 0.015906634 0.018349537 0.018616031 0.018804697 0.020562238 0.036344000 0.036698502 0.037024045 0.037253704 0.044326575 0.049303730 0.049780955 0.054477163 0.055060021 0.080680770 0.086348093 0.093233333 0.102911752 0.130661974 0.144539124 0.156969708 0.160164831 0.161203383 0.170484275 0.201924389 0.202038215 0.206179787 0.210335566 0.218143527 0.219485928 0.223014985 0.238901469 0.273936056 0.473726481 0.478705514 0.485691611 0.490993937 0.565364898 0.686298654 0.710529466 0.732396302 0.743701589 1.172480386 1.175985725 1.177945174 1.183658655 1.264886523 1.302253292 1.316497928 1.353352441 1.389696516 1.455921200</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93567812"
                              y3="2.47939698"
                              z3="-2.43247086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15884944"
                              y3="1.75506488"
                              z3="-2.39546579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84560363"
                              y3="0.36256068"
                              z3="-2.37554919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42339664"
                              y3="0.23588931"
                              z3="-2.39585888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.8676818"
                              y3="1.54537763"
                              z3="-2.43180996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83449864"
                              y3="3.56301577"
                              z3="-2.4066225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15623867"
                              y3="2.18906796"
                              z3="-2.35748849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56229967"
                              y3="-0.45534475"
                              z3="-2.33475571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86125749"
                              y3="-0.69551281"
                              z3="-2.36285964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8073416"
                              y3="1.79087039"
                              z3="-2.40836155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04824658"
                              y3="1.26567979"
                              z3="-0.70703165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.94155126"
                              y3="0.05135957"
                              z3="1.02190262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16222027"
                              y3="0.77797943"
                              z3="0.98742279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87085469"
                              y3="0.98265603"
                              z3="1.01337043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84360061"
                              y3="-1.03260616"
                              z3="0.99729748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84717663"
                              y3="2.16922103"
                              z3="0.96183161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.16057022"
                              y3="0.34590201"
                              z3="0.95052884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42433453"
                              y3="2.29427767"
                              z3="0.97657543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81124721"
                              y3="0.734257"
                              z3="0.98929797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56332617"
                              y3="2.9876356"
                              z3="0.92041311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86106344"
                              y3="3.22487757"
                              z3="0.94242394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9357,2.4794,-2.4325;-4.1588,1.7551,-2.3955;-3.8456,.3626,-2.3755;-2.4234,.2359,-2.3959;-1.8677,1.5454,-2.4318;-2.8345,3.563,-2.4066;-5.1562,2.1891,-2.3575;-4.5623,-.4553,-2.3348;-1.8613,-.6955,-2.3629;-.8073,1.7909,-2.4084;-3.0482,1.2657,-.707;-2.9416,.0514,1.0219;-4.1622,.778,.9874;-1.8709,.9827,1.0134;-2.8436,-1.0326,.9973;-3.8472,2.1692,.9618;-5.1606,.3459,.9505;-2.4243,2.2943,.9766;-.8112,.7343,.9893;-4.5633,2.9876,.9204;-1.8611,3.2249,.9424;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458510703</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774063806055</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000125928543 0.000038213638 0.001071472714 0.000430214161</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000223350 0.003105933 0.003574178 0.005335884 0.012495828 0.015967685 0.018393769 0.018615893 0.018867288 0.020650528 0.036418123 0.036648919 0.036974446 0.037217970 0.044613119 0.049237673 0.049782768 0.054177584 0.055093195 0.080673012 0.084199992 0.092120891 0.101574406 0.138191968 0.147301251 0.156969069 0.160146701 0.161374619 0.172484992 0.199513626 0.202250252 0.208334342 0.210955097 0.215185885 0.219415307 0.225779729 0.253356871 0.277408982 0.473504755 0.477587358 0.484786282 0.492320725 0.565367229 0.684671160 0.710967860 0.732242372 0.739537636 1.138079181 1.173769178 1.176518781 1.183129732 1.262911064 1.275025351 1.314413587 1.319380490 1.375663352 1.449046669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93530148"
                              y3="2.47941119"
                              z3="-2.43257117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15877095"
                              y3="1.75554791"
                              z3="-2.39566158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84606722"
                              y3="0.36286598"
                              z3="-2.37555458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42385218"
                              y3="0.23561299"
                              z3="-2.39568836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86757734"
                              y3="1.54494951"
                              z3="-2.43168693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83370816"
                              y3="3.56300769"
                              z3="-2.4067821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15603592"
                              y3="2.18997547"
                              z3="-2.357715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56314871"
                              y3="-0.45477365"
                              z3="-2.33469936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86214832"
                              y3="-0.69604388"
                              z3="-2.36258188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80714633"
                              y3="1.79001382"
                              z3="-2.4082205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04828494"
                              y3="1.26566478"
                              z3="-0.7070329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.94096944"
                              y3="0.05129975"
                              z3="1.02174292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16200626"
                              y3="0.77751849"
                              z3="0.98722427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87065345"
                              y3="0.98311936"
                              z3="1.01358287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84252913"
                              y3="-1.03265267"
                              z3="0.99715591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84749144"
                              y3="2.16895158"
                              z3="0.96180822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.16018698"
                              y3="0.34499979"
                              z3="0.95026286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42463472"
                              y3="2.29451547"
                              z3="0.97673173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81090739"
                              y3="0.73520299"
                              z3="0.98951605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56393237"
                              y3="2.98709744"
                              z3="0.9204371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86168454"
                              y3="3.22534158"
                              z3="0.94252245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9353,2.4794,-2.4326;-4.1588,1.7555,-2.3957;-3.8461,.3629,-2.3756;-2.4239,.2356,-2.3957;-1.8676,1.5449,-2.4317;-2.8337,3.563,-2.4068;-5.156,2.19,-2.3577;-4.5631,-.4548,-2.3347;-1.8621,-.696,-2.3626;-.8071,1.79,-2.4082;-3.0483,1.2657,-.707;-2.941,.0513,1.0217;-4.162,.7775,.9872;-1.8707,.9831,1.0136;-2.8425,-1.0327,.9972;-3.8475,2.169,.9618;-5.1602,.345,.9503;-2.4246,2.2945,.9767;-.8109,.7352,.9895;-4.5639,2.9871,.9204;-1.8617,3.2253,.9425;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458538912</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774066499004</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000179686594 0.000034492092 0.000626572359 0.000261293636</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000238705 0.002853408 0.003560178 0.004691237 0.012606910 0.016209908 0.018453341 0.018716391 0.019079206 0.021010530 0.036436364 0.036756321 0.037055479 0.037265826 0.044580796 0.049179000 0.049784437 0.054008973 0.055001446 0.072788478 0.080821910 0.095581290 0.104122056 0.139487961 0.156524777 0.160012696 0.161221728 0.168882858 0.191684190 0.202222404 0.207395351 0.209411379 0.212068810 0.218547361 0.220578756 0.226051957 0.254586786 0.288421470 0.473839115 0.476400421 0.483738038 0.514189870 0.565864425 0.700097006 0.713123554 0.732947203 0.742375883 1.154282617 1.174051377 1.176507429 1.187215665 1.225580397 1.266885107 1.316800523 1.317919024 1.373073241 1.542005383</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93568298"
                              y3="2.47940575"
                              z3="-2.43277751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15892639"
                              y3="1.75527435"
                              z3="-2.3958866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84594882"
                              y3="0.36271237"
                              z3="-2.37546901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42369445"
                              y3="0.2357283"
                              z3="-2.3954147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86771407"
                              y3="1.54520962"
                              z3="-2.43152141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83433474"
                              y3="3.5630099"
                              z3="-2.40694384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15630468"
                              y3="2.18943737"
                              z3="-2.35798309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56287498"
                              y3="-0.45505404"
                              z3="-2.33467415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86188262"
                              y3="-0.69582796"
                              z3="-2.36230686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80736128"
                              y3="1.79049475"
                              z3="-2.40802955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.0482862"
                              y3="1.26567176"
                              z3="-0.70703254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.9411355"
                              y3="0.05127123"
                              z3="1.02156298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16203641"
                              y3="0.77778156"
                              z3="0.98697077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87066341"
                              y3="0.98288754"
                              z3="1.01368125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84288389"
                              y3="-1.03267053"
                              z3="0.99690192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84716977"
                              y3="2.16916088"
                              z3="0.96185378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.16027017"
                              y3="0.34548001"
                              z3="0.94993729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42432129"
                              y3="2.29435061"
                              z3="0.97695643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81098571"
                              y3="0.73481458"
                              z3="0.98956878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56340027"
                              y3="2.98745232"
                              z3="0.92053978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86115967"
                              y3="3.22503522"
                              z3="0.94285627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9357,2.4794,-2.4328;-4.1589,1.7553,-2.3959;-3.8459,.3627,-2.3755;-2.4237,.2357,-2.3954;-1.8677,1.5452,-2.4315;-2.8343,3.563,-2.4069;-5.1563,2.1894,-2.358;-4.5629,-.4551,-2.3347;-1.8619,-.6958,-2.3623;-.8074,1.7905,-2.408;-3.0483,1.2657,-.707;-2.9411,.0513,1.0216;-4.162,.7778,.987;-1.8707,.9829,1.0137;-2.8429,-1.0327,.9969;-3.8472,2.1692,.9619;-5.1603,.3455,.9499;-2.4243,2.2944,.977;-.811,.7348,.9896;-4.5634,2.9875,.9205;-1.8612,3.225,.9429;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458576990</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774063363065</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000188872944 0.000030074088 0.000969292341 0.000400206447</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000252333 0.001524514 0.003511371 0.004068519 0.012872305 0.016395089 0.018452928 0.018737633 0.019186119 0.021597551 0.036484879 0.036756782 0.037064293 0.037536901 0.044885764 0.048708369 0.049798083 0.054840977 0.054965031 0.066155876 0.080824808 0.097160537 0.105265908 0.141515298 0.156872314 0.159994823 0.160997307 0.174484239 0.195784815 0.202604095 0.207143047 0.208779719 0.216654452 0.219684535 0.224390884 0.231998739 0.239553320 0.279470806 0.467872547 0.475876839 0.483790499 0.510588480 0.565693572 0.693554698 0.712337943 0.733850326 0.758158071 1.173900889 1.176457164 1.185341672 1.206946443 1.253712766 1.290779633 1.317334020 1.327272189 1.372131585 1.682032480</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93599989"
                              y3="2.47939025"
                              z3="-2.43322305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15916272"
                              y3="1.75533212"
                              z3="-2.3965731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84636208"
                              y3="0.36282877"
                              z3="-2.3754507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42404938"
                              y3="0.23563688"
                              z3="-2.39475917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86797748"
                              y3="1.54520556"
                              z3="-2.43100995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83467395"
                              y3="3.56299785"
                              z3="-2.40750295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15654353"
                              y3="2.18953063"
                              z3="-2.3588457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.5634424"
                              y3="-0.45481126"
                              z3="-2.33465729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86242939"
                              y3="-0.69599591"
                              z3="-2.36153409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80765483"
                              y3="1.79049345"
                              z3="-2.40745293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04830626"
                              y3="1.26558923"
                              z3="-0.70700827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.94068771"
                              y3="0.05121698"
                              z3="1.0212505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.1617586"
                              y3="0.77767245"
                              z3="0.98620749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.87037511"
                              y3="0.98296397"
                              z3="1.01427567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84222166"
                              y3="-1.03268361"
                              z3="0.99641729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84685095"
                              y3="2.16916974"
                              z3="0.96175704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.15992064"
                              y3="0.34527786"
                              z3="0.948968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42404885"
                              y3="2.29428437"
                              z3="0.97756903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81067513"
                              y3="0.73508058"
                              z3="0.99025363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56302368"
                              y3="2.98747779"
                              z3="0.92048615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86087305"
                              y3="3.22496789"
                              z3="0.94362239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.936,2.4794,-2.4332;-4.1592,1.7553,-2.3966;-3.8464,.3628,-2.3755;-2.424,.2356,-2.3948;-1.868,1.5452,-2.431;-2.8347,3.563,-2.4075;-5.1565,2.1895,-2.3588;-4.5634,-.4548,-2.3347;-1.8624,-.696,-2.3615;-.8077,1.7905,-2.4075;-3.0483,1.2656,-.707;-2.9407,.0512,1.0213;-4.1618,.7777,.9862;-1.8704,.983,1.0143;-2.8422,-1.0327,.9964;-3.8469,2.1692,.9618;-5.1599,.3453,.949;-2.424,2.2943,.9776;-.8107,.7351,.9903;-4.563,2.9875,.9205;-1.8609,3.225,.9436;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458638153</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774062752164</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000306025424 0.000043202848 0.001680563142 0.000720114356</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000247415 0.000755520 0.003519157 0.003988519 0.012882012 0.016413866 0.018457602 0.018741144 0.019148489 0.021952971 0.036525566 0.036761832 0.037075165 0.037392929 0.045592313 0.048116210 0.049822801 0.054644288 0.055216454 0.064307814 0.080869638 0.097476339 0.105444191 0.144084635 0.157047351 0.159951043 0.160779235 0.172772312 0.196490097 0.202733407 0.206876545 0.208773095 0.217564022 0.221799164 0.226314147 0.234905569 0.244902268 0.276744589 0.462332679 0.475659608 0.483723611 0.512612863 0.567129739 0.690891700 0.711773835 0.733725606 0.765122343 1.174336155 1.176558699 1.185424726 1.199764975 1.266051395 1.298196979 1.317255016 1.328054988 1.371410604 2.123508898</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93638464"
                              y3="2.47931982"
                              z3="-2.43400152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15948759"
                              y3="1.75556059"
                              z3="-2.3977205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84718898"
                              y3="0.3631106"
                              z3="-2.37541519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42480787"
                              y3="0.23538304"
                              z3="-2.39364376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86840752"
                              y3="1.545037"
                              z3="-2.43020284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83502779"
                              y3="3.56293284"
                              z3="-2.40851339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15678653"
                              y3="2.19000375"
                              z3="-2.36020155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56465925"
                              y3="-0.45418682"
                              z3="-2.33455512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86353365"
                              y3="-0.69643235"
                              z3="-2.3601991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80807951"
                              y3="1.79025153"
                              z3="-2.40653962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04832414"
                              y3="1.26543778"
                              z3="-0.70699393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.93976729"
                              y3="0.05115727"
                              z3="1.02064979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16122575"
                              y3="0.77732266"
                              z3="0.98484531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.86985018"
                              y3="0.98325719"
                              z3="1.01532068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84080629"
                              y3="-1.03268076"
                              z3="0.99556657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84643929"
                              y3="2.16904905"
                              z3="0.96154667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.15925219"
                              y3="0.3446969"
                              z3="0.94728744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42374166"
                              y3="2.29424131"
                              z3="0.97865904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.81004764"
                              y3="0.7358019"
                              z3="0.99149198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56258294"
                              y3="2.9873725"
                              z3="0.92037754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86063658"
                              y3="3.22498978"
                              z3="0.9450315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9364,2.4793,-2.434;-4.1595,1.7556,-2.3977;-3.8472,.3631,-2.3754;-2.4248,.2354,-2.3936;-1.8684,1.545,-2.4302;-2.835,3.5629,-2.4085;-5.1568,2.19,-2.3602;-4.5647,-.4542,-2.3346;-1.8635,-.6964,-2.3602;-.8081,1.7903,-2.4065;-3.0483,1.2654,-.707;-2.9398,.0512,1.0206;-4.1612,.7773,.9848;-1.8699,.9833,1.0153;-2.8408,-1.0327,.9956;-3.8464,2.169,.9615;-5.1593,.3447,.9473;-2.4237,2.2942,.9787;-.81,.7358,.9915;-4.5626,2.9874,.9204;-1.8606,3.225,.945;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458704712</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774062206752</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000340999009 0.000047276842 0.000584585951 0.000276794957</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">0.000244314 0.000653121 0.003489672 0.003967343 0.012888679 0.016476471 0.018461478 0.018769666 0.019167271 0.022066871 0.036571697 0.036786700 0.037067511 0.037364440 0.045638541 0.047605403 0.049806085 0.054463533 0.054926568 0.064864707 0.080881763 0.097650905 0.105615983 0.149579988 0.157248631 0.159873548 0.160691726 0.170843719 0.196841960 0.202774479 0.206437086 0.209387916 0.217578378 0.221306880 0.227238086 0.230594788 0.252436626 0.280723948 0.458467927 0.475443547 0.484129878 0.507256149 0.566890884 0.691727988 0.712566428 0.733842378 0.762471342 1.174702787 1.176588062 1.185469700 1.193967020 1.269245533 1.300883421 1.317313216 1.328470107 1.370274420 1.911490386</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93652538"
                              y3="2.47927237"
                              z3="-2.43426099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.15961128"
                              y3="1.75564054"
                              z3="-2.39816664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84752398"
                              y3="0.36321708"
                              z3="-2.37545793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42512874"
                              y3="0.23526273"
                              z3="-2.39327142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86858835"
                              y3="1.54494977"
                              z3="-2.42988029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83517051"
                              y3="3.56290192"
                              z3="-2.40889009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15685807"
                              y3="2.19018709"
                              z3="-2.36072934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56514621"
                              y3="-0.45392953"
                              z3="-2.33452553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.8639353"
                              y3="-0.6966242"
                              z3="-2.35973807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.8082414"
                              y3="1.79017346"
                              z3="-2.40614034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.0483212"
                              y3="1.26536214"
                              z3="-0.70699857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.93939233"
                              y3="0.05116638"
                              z3="1.02041061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16100971"
                              y3="0.7771807"
                              z3="0.98433128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.8696291"
                              y3="0.98339081"
                              z3="1.01571315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.84025623"
                              y3="-1.03266027"
                              z3="0.99521053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84628709"
                              y3="2.16898251"
                              z3="0.96146816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.15901395"
                              y3="0.34448108"
                              z3="0.94670285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42364045"
                              y3="2.29423565"
                              z3="0.97907544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80977667"
                              y3="0.73605659"
                              z3="0.9920427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56241349"
                              y3="2.98735685"
                              z3="0.92033577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.86056786"
                              y3="3.22502194"
                              z3="0.94555871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-2.9365,2.4793,-2.4343;-4.1596,1.7556,-2.3982;-3.8475,.3632,-2.3755;-2.4251,.2353,-2.3933;-1.8686,1.5449,-2.4299;-2.8352,3.5629,-2.4089;-5.1569,2.1902,-2.3607;-4.5651,-.4539,-2.3345;-1.8639,-.6966,-2.3597;-.8082,1.7902,-2.4061;-3.0483,1.2654,-.707;-2.9394,.0512,1.0204;-4.161,.7772,.9843;-1.8696,.9834,1.0157;-2.8403,-1.0327,.9952;-3.8463,2.169,.9615;-5.159,.3445,.9467;-2.4236,2.2942,.9791;-.8098,.7361,.992;-4.5624,2.9874,.9203;-1.8606,3.225,.9456;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-1650.113458730957</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774061798651</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000122880279 0.000029439661 0.003183108372 0.001258155952</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="57">-0.023238766 0.000246392 0.003635983 0.003755007 0.013977337 0.017412846 0.026322233 0.026654000 0.026890062 0.027354241 0.043354237 0.043374052 0.043727082 0.043793609 0.044817068 0.047000229 0.055495687 0.057898969 0.059389251 0.064185010 0.098276517 0.118534949 0.119490015 0.145803995 0.153590775 0.154013957 0.155663364 0.157876602 0.205132905 0.209548611 0.223141260 0.223562459 0.229187088 0.229367978 0.236109172 0.237980361 0.242233205 0.277554049 0.431717130 0.445819613 0.446830418 0.447715839 0.595190576 0.693434091 0.700266511 0.715306936 0.736617699 1.107102258 1.111423917 1.117959420 1.122801311 1.196390820 1.206760290 1.216834623 1.218443593 1.220905452 1.223653794</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.93793757"
                              y3="2.47919768"
                              z3="-2.43522334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.16037108"
                              y3="1.7556115"
                              z3="-2.40134975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.84889461"
                              y3="0.36354328"
                              z3="-2.37649329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.42624649"
                              y3="0.23490764"
                              z3="-2.3909359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.86953469"
                              y3="1.54526031"
                              z3="-2.42707283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="-2.83674906"
                              y3="3.56286308"
                              z3="-2.40927576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-5.15749292"
                              y3="2.19029663"
                              z3="-2.36241913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-4.56667735"
                              y3="-0.45339125"
                              z3="-2.33532797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.86491584"
                              y3="-0.69695522"
                              z3="-2.35873044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.80919113"
                              y3="1.79079372"
                              z3="-2.40432027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="Fe"
                              id="a11"
                              x3="-3.04832901"
                              y3="1.26346599"
                              z3="-0.70696214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.93795185"
                              y3="0.05111726"
                              z3="1.019469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-4.16022064"
                              y3="0.77710905"
                              z3="0.98118128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.86869899"
                              y3="0.98370958"
                              z3="1.01854602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.83869944"
                              y3="-1.03270392"
                              z3="0.99489706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.84494545"
                              y3="2.16925896"
                              z3="0.96043373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.15835766"
                              y3="0.34453989"
                              z3="0.94505433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.42257264"
                              y3="2.29387181"
                              z3="0.98140759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-0.80880357"
                              y3="0.73659342"
                              z3="0.9938815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.56090737"
                              y3="2.98787564"
                              z3="0.91949099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="-1.85953993"
                              y3="3.22466053"
                              z3="0.94653932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a11" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                     </bondArray>
                     <formula concise="C10H10Fe">
                        <atomArray count="10 10 1" elementType="C H Fe"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">175.95199999999994</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
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                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,2,5,3,4;12,13,14,16,18;11/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21nCCCCCHHHHHFeCCCHCHCHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s5;s1s2s3s4s5;s11;s11s12;s11s12;s12;s11s13;s13;s11s14s16;s14;s16;s18;/rC:-1.7483,.0998,1.1844;-1.6994,-1.1164,.4501;-1.6523,-.7913,-.9388;-1.668,.6322,-1.0537;-1.7276,1.1765,.2604;-1.7421,.1909,2.2692;-1.6694,-2.1176,.8759;-1.5968,-1.5012,-1.7617;-1.6182,1.2023,-1.9795;-1.7084,2.2345,.516;0,-.0005,0;1.7485,.1199,-1.1825;1.6998,-1.1085,-.4688;1.7273,1.1809,-.2405;1.7423,.2292,-2.2657;1.6524,-.8068,.9253;1.6701,-2.1024,-.9114;1.6677,.6146,1.0642;1.7078,2.243,-.4783;1.5971,-1.5306,1.7361;1.6177,1.1689,1.9995;/R:/0/N:1,2,5,3,4,12,13,14,16,18,11/E:(1,2,3,4,5,6,7,8,9,10)/CRV:11.10</scalar>
                     </formula>
                  </molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy"
                             dataType="xsd:double"
                             dictRef="cc:energy"
                             units="nonsi:hartree">-1650.113458744540</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.172017416312</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1649.941441328228</scalar>
                     <scalar cmlx:templateRef="thermal-tr"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.trans"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.rot"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.vib"
                             units="nonsi:hartree">0.178085921647</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.181862659923</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1649.931596084617</scalar>
                     <scalar cmlx:templateRef="entropy-el"
                             dataType="xsd:double"
                             dictRef="cc:s.elect"
                             units="nonsi2:hartree.K-1">0.000002195066</scalar>
                     <scalar cmlx:templateRef="entropy-tr"
                             dataType="xsd:double"
                             dictRef="cc:s.trans"
                             units="nonsi2:hartree.K-1">0.000066242451</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000046697469</scalar>
                     <scalar dataType="xsd:integer"
                             dictRef="cc:symmnumber"
                             units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib"
                             dataType="xsd:double"
                             dictRef="cc:s.vib"
                             units="nonsi2:hartree.K-1">0.000038018527</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.136199940151</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1649.977258804389</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.93657305"
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                        z3="-2.43424885">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.15963502"
                        y3="1.75562726"
                        z3="-2.3982847">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.8475727"
                        y3="0.36321495"
                        z3="-2.37557436">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.42519164"
                        y3="0.23524559"
                        z3="-2.3932474">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.86864319"
                        y3="1.54495416"
                        z3="-2.42977997">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8352974"
                        y3="3.56289648"
                        z3="-2.40897078">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-5.15684595"
                        y3="2.19022093"
                        z3="-2.36083638">
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                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-4.56522197"
                        y3="-0.45388343"
                        z3="-2.33458581">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.86389605"
                        y3="-0.69661584"
                        z3="-2.35968726">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.80828616"
                        y3="1.7902573"
                        z3="-2.40600262">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="Fe"
                        id="a11"
                        x3="-3.04832128"
                        y3="1.26530821"
                        z3="-0.70700495">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93933727"
                        y3="0.05118121"
                        z3="1.02040406">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16096374"
                        y3="0.77716159"
                        z3="0.98429818">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.86958793"
                        y3="0.9833965"
                        z3="1.01578788">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.84020933"
                        y3="-1.03266461"
                        z3="0.99521995">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.84624912"
                        y3="2.16895142"
                        z3="0.96142603">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.15901662"
                        y3="0.34450739"
                        z3="0.94674756">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.42361405"
                        y3="2.29421329"
                        z3="0.97912108">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.80971444"
                        y3="0.73600621"
                        z3="0.99214865">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.56234061"
                        y3="2.98740838"
                        z3="0.92028104">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.86051977"
                        y3="3.22498692"
                        z3="0.94557864">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
               </bondArray>
               <formula concise="C10H10Fe">
                  <atomArray count="10 10 1" elementType="C H Fe"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.95199999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/rC10H10Fe/c1-2-4-5-3(1)11(1,2,4,5)6-7(11)9(11)10(11)8(6)11/h1-10H">
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               </formula>
            </molecule>
            <module dictRef="energy.info" id="energy.info1">
               <scalar cmlx:templateRef="symmetry-group"
                       dataType="xsd:string"
                       dictRef="cc:pointgroup">C1</scalar>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
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               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.774061738825</scalar>
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      </module>
   </module>
</module>
