<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</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="-1.1574633"
                              y3="-1.20799574"
                              z3="0.00696819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86668473"
                              y3="-0.00510841"
                              z3="-0.00543754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16802112"
                              y3="1.20148071"
                              z3="-0.00961052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.2282499"
                              y3="1.204222"
                              z3="-0.00249697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.9525565"
                              y3="0.00608015"
                              z3="0.00793771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23638694"
                              y3="-1.19977307"
                              z3="0.01419313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69448318"
                              y3="-2.15959592"
                              z3="0.01301783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95898654"
                              y3="-0.0097925"
                              z3="-0.00949575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76607916"
                              y3="2.15637754"
                              z3="-0.00364477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78242345"
                              y3="-2.14742012"
                              z3="0.0261763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45959529"
                              y3="0.00187598"
                              z3="-0.00510466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71163177"
                              y3="2.1492867"
                              z3="-0.01654786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86710005"
                              y3="1.00179228"
                              z3="0.20507102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84205516"
                              y3="-0.31674572"
                              z3="-0.98955854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8629306"
                              y3="-0.69979169"
                              z3="0.74221043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1575,-1.208,.007;-1.8667,-.0051,-.0054;-1.168,1.2015,-.0096;.2282,1.2042,-.0025;.9526,.0061,.0079;.2364,-1.1998,.0142;-1.6945,-2.1596,.013;-2.959,-.0098,-.0095;.7661,2.1564,-.0036;.7824,-2.1474,.0262;2.4596,.0019,-.0051;-1.7116,2.1493,-.0165;2.8671,1.0018,.2051;2.8421,-.3167,-.9896;2.8629,-.6998,.7422;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283069531548</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.002122960545 0.000518508162 0.017162831523 0.005000838126</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="39">0.000270981 0.005191866 0.011409516 0.015232182 0.021403524 0.032522141 0.038043476 0.049974553 0.050955838 0.051839991 0.057373283 0.068675085 0.073147397 0.095909036 0.098165115 0.100755984 0.108359983 0.117924926 0.126087888 0.184335286 0.209766141 0.211212536 0.229416603 0.242088278 0.322055860 0.383606128 0.446955882 0.583995290 0.685936556 0.785684454 0.822249767 0.837306110 0.875593175 0.953410394 1.033941417 1.136417430 1.160152946 1.296160541 1.336988144</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="-1.15739516"
                              y3="-1.20798258"
                              z3="0.00432006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86667936"
                              y3="-0.00510284"
                              z3="-0.00495201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16808806"
                              y3="1.20150084"
                              z3="-0.00674397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22820579"
                              y3="1.20432086"
                              z3="-0.00034554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95254504"
                              y3="0.00624906"
                              z3="0.00706054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23641486"
                              y3="-1.19967272"
                              z3="0.01083098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69439772"
                              y3="-2.15958456"
                              z3="0.00829461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95898158"
                              y3="-0.00981194"
                              z3="-0.00861012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76599613"
                              y3="2.15648073"
                              z3="0.00020967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78257141"
                              y3="-2.14725046"
                              z3="0.02015194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.459586"
                              y3="0.00186957"
                              z3="-0.00508455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71177143"
                              y3="2.14924654"
                              z3="-0.01140029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86708608"
                              y3="1.00389338"
                              z3="0.18790819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84284119"
                              y3="-0.33380208"
                              z3="-0.98185916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86217321"
                              y3="-0.68546162"
                              z3="0.75389765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1574,-1.208,.0043;-1.8667,-.0051,-.005;-1.1681,1.2015,-.0067;.2282,1.2043,-.0003;.9525,.0062,.0071;.2364,-1.1997,.0108;-1.6944,-2.1596,.0083;-2.959,-.0098,-.0086;.766,2.1565,.0002;.7826,-2.1473,.0202;2.4596,.0019,-.0051;-1.7118,2.1492,-.0114;2.8671,1.0039,.1879;2.8428,-.3338,-.9819;2.8622,-.6855,.7539;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283072629465</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000063528196 0.000013517875 0.003120757337 0.000884381139</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="39">0.000660322 0.005259855 0.011526042 0.015232210 0.021458813 0.032582893 0.038109714 0.050684655 0.051072535 0.052175106 0.057445366 0.069111372 0.073206470 0.096092238 0.098165823 0.101335879 0.108775935 0.117974643 0.127016774 0.184268597 0.208278375 0.209773361 0.229423390 0.242355427 0.322056001 0.376243384 0.446931465 0.573872247 0.688683677 0.764336558 0.821762211 0.837191097 0.874951637 0.948601749 1.034627538 1.135971976 1.160816302 1.323413728 1.336906092</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="-1.15741523"
                              y3="-1.20796617"
                              z3="0.00479556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86668614"
                              y3="-0.00509533"
                              z3="-0.00499088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16807283"
                              y3="1.20148509"
                              z3="-0.00724389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22822094"
                              y3="1.20426662"
                              z3="-0.00076283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95255243"
                              y3="0.00618355"
                              z3="0.00718249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23641256"
                              y3="-1.19970151"
                              z3="0.01138611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69441791"
                              y3="-2.15956546"
                              z3="0.00912975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95898816"
                              y3="-0.00981744"
                              z3="-0.00868533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7660216"
                              y3="2.15642352"
                              z3="-0.00055933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78249627"
                              y3="-2.14731615"
                              z3="0.02113209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45959651"
                              y3="0.00187342"
                              z3="-0.00506879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71170505"
                              y3="2.1492661"
                              z3="-0.01232631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86703325"
                              y3="1.00337773"
                              z3="0.19096902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84275589"
                              y3="-0.33068132"
                              z3="-0.98301107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8623023"
                              y3="-0.68784048"
                              z3="0.7517314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1574,-1.208,.0048;-1.8667,-.0051,-.005;-1.1681,1.2015,-.0072;.2282,1.2043,-.0008;.9526,.0062,.0072;.2364,-1.1997,.0114;-1.6944,-2.1596,.0091;-2.959,-.0098,-.0087;.766,2.1564,-.0006;.7825,-2.1473,.0211;2.4596,.0019,-.0051;-1.7117,2.1493,-.0123;2.867,1.0034,.191;2.8428,-.3307,-.983;2.8623,-.6878,.7517;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283072711243</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000060795598 0.000015124712 0.005267001541 0.001489452875</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="39">0.000042102 0.005325407 0.011628397 0.015232229 0.021535942 0.032643026 0.038146408 0.050831712 0.051288739 0.052940590 0.057530784 0.069630469 0.073356481 0.096218298 0.098170634 0.101906387 0.109299130 0.118021511 0.129021918 0.184150239 0.208639563 0.209809790 0.229418626 0.242760600 0.322058803 0.374021333 0.446889695 0.563636959 0.690756892 0.774562718 0.821493973 0.837742423 0.874392193 0.944419369 1.034102672 1.136103233 1.161484366 1.336816873 1.360331673</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="-1.1574529"
                              y3="-1.20796484"
                              z3="0.0055933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86668805"
                              y3="-0.00509841"
                              z3="-0.00510491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16803487"
                              y3="1.20146367"
                              z3="-0.00809602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22824724"
                              y3="1.20420281"
                              z3="-0.00143693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95255756"
                              y3="0.00609511"
                              z3="0.00740515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23639412"
                              y3="-1.19974636"
                              z3="0.01235649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69447047"
                              y3="-2.15955198"
                              z3="0.01055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.9589899"
                              y3="-0.00980339"
                              z3="-0.00889345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7660736"
                              y3="2.15634721"
                              z3="-0.00177192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78241659"
                              y3="-2.14738696"
                              z3="0.02286287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45960107"
                              y3="0.00188024"
                              z3="-0.00506774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71162782"
                              y3="2.14926708"
                              z3="-0.01386347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86700612"
                              y3="1.00240334"
                              z3="0.19606372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84256003"
                              y3="-0.32541432"
                              z3="-0.98489399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86251411"
                              y3="-0.69180103"
                              z3="0.74797488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1575,-1.208,.0056;-1.8667,-.0051,-.0051;-1.168,1.2015,-.0081;.2282,1.2042,-.0014;.9526,.0061,.0074;.2364,-1.1997,.0124;-1.6945,-2.1596,.0106;-2.959,-.0098,-.0089;.7661,2.1563,-.0018;.7824,-2.1474,.0229;2.4596,.0019,-.0051;-1.7116,2.1493,-.0139;2.867,1.0024,.1961;2.8426,-.3254,-.9849;2.8625,-.6918,.748;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283072842961</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000065865862 0.000019703856 0.007634889919 0.002150313636</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="39">0.000028757 0.005424060 0.011716720 0.015232262 0.021675868 0.032732961 0.038127596 0.050853520 0.051364225 0.053791545 0.057604491 0.070229225 0.073498416 0.096246379 0.098173775 0.102326398 0.109784388 0.118080928 0.130539782 0.164865268 0.186192627 0.209794908 0.229416449 0.243035194 0.308430266 0.322058359 0.446689793 0.497575373 0.686517053 0.707723291 0.821453277 0.837341063 0.874303932 0.941875067 1.036103634 1.135122422 1.162209590 1.336648699 1.417481989</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="-1.15751296"
                              y3="-1.20797275"
                              z3="0.00674623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666868"
                              y3="-0.00511087"
                              z3="-0.00529484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.167971"
                              y3="1.20143178"
                              z3="-0.00932563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22828747"
                              y3="1.20411485"
                              z3="-0.00238739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95256241"
                              y3="0.00596776"
                              z3="0.00773735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23635964"
                              y3="-1.19981312"
                              z3="0.01378069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.6945605"
                              y3="-2.15953659"
                              z3="0.01260592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95898819"
                              y3="-0.00977338"
                              z3="-0.00924851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76615808"
                              y3="2.15623603"
                              z3="-0.00347283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78231183"
                              y3="-2.14747803"
                              z3="0.02540899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45960212"
                              y3="0.00189258"
                              z3="-0.0050872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.711522"
                              y3="2.14925428"
                              z3="-0.01607372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86699179"
                              y3="1.00089686"
                              z3="0.2033729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84225496"
                              y3="-0.31777943"
                              z3="-0.98753374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86281957"
                              y3="-0.69743779"
                              z3="0.74244977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1575,-1.208,.0067;-1.8667,-.0051,-.0053;-1.168,1.2014,-.0093;.2283,1.2041,-.0024;.9526,.006,.0077;.2364,-1.1998,.0138;-1.6946,-2.1595,.0126;-2.959,-.0098,-.0092;.7662,2.1562,-.0035;.7823,-2.1475,.0254;2.4596,.0019,-.0051;-1.7115,2.1493,-.0161;2.867,1.0009,.2034;2.8423,-.3178,-.9875;2.8628,-.6974,.7424;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283073030479</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000038770836 0.000009647040 0.010970209597 0.003100733059</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000464266488 0.000309510992</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000021878 0.005511134 0.011895030 0.015232380 0.021787921 0.032832574 0.038211074 0.050868089 0.051429293 0.054496491 0.057813222 0.070757336 0.073428988 0.096372899 0.098172287 0.102959319 0.110373388 0.118277461 0.127262731 0.157551639 0.185518919 0.209799847 0.229443881 0.243054433 0.304996380 0.322059001 0.446729171 0.500132338 0.684330260 0.701858393 0.821565230 0.837240980 0.875010757 0.949066649 1.043661234 1.134956548 1.162769586 1.336659372 1.476829504</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="-1.15759601"
                              y3="-1.20799755"
                              z3="0.00840495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86668061"
                              y3="-0.00513667"
                              z3="-0.0055949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16787898"
                              y3="1.20139259"
                              z3="-0.01110473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22834102"
                              y3="1.2040122"
                              z3="-0.00374334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95256514"
                              y3="0.00580706"
                              z3="0.00822661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23630659"
                              y3="-1.19990129"
                              z3="0.01585207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69469005"
                              y3="-2.15952769"
                              z3="0.01557655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95898147"
                              y3="-0.00972315"
                              z3="-0.00980083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7662745"
                              y3="2.15609987"
                              z3="-0.00588154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78219462"
                              y3="-2.14758156"
                              z3="0.02912458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45959652"
                              y3="0.00190858"
                              z3="-0.00512624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71139777"
                              y3="2.14922298"
                              z3="-0.01924791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86701415"
                              y3="0.9987547"
                              z3="0.21389621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84178873"
                              y3="-0.30680922"
                              z3="-0.99140813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86325005"
                              y3="-0.70562867"
                              z3="0.73450463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1576,-1.208,.0084;-1.8667,-.0051,-.0056;-1.1679,1.2014,-.0111;.2283,1.204,-.0037;.9526,.0058,.0082;.2363,-1.1999,.0159;-1.6947,-2.1595,.0156;-2.959,-.0097,-.0098;.7663,2.1561,-.0059;.7822,-2.1476,.0291;2.4596,.0019,-.0051;-1.7114,2.1492,-.0192;2.867,.9988,.2139;2.8418,-.3068,-.9914;2.8633,-.7056,.7345;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283073247398</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000157958695 0.000045761203 0.015957416719 0.004480353834</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="39">0.000037154 0.005508769 0.011898104 0.015232390 0.021786255 0.032830474 0.038249655 0.050870198 0.051436571 0.054470658 0.057815718 0.070740064 0.073600509 0.096386413 0.098175880 0.102945366 0.110343698 0.118303920 0.131563054 0.183871306 0.198465804 0.209800090 0.229449038 0.243180761 0.322054654 0.354244081 0.446864305 0.548743643 0.695754312 0.727245187 0.821620727 0.837388296 0.875213189 0.953068506 1.046925827 1.135435762 1.162774398 1.336786299 1.474721229</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="-1.1577274"
                              y3="-1.20803419"
                              z3="0.01080702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666703"
                              y3="-0.00517797"
                              z3="-0.00602275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16773316"
                              y3="1.2013268"
                              z3="-0.01367197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22842624"
                              y3="1.20384699"
                              z3="-0.00570878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95256906"
                              y3="0.00555511"
                              z3="0.0089166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23622141"
                              y3="-1.20003684"
                              z3="0.01883818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.694897"
                              y3="-2.159507"
                              z3="0.01987735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95897021"
                              y3="-0.00964287"
                              z3="-0.01059503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76646064"
                              y3="2.15587834"
                              z3="-0.00937356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78201042"
                              y3="-2.14773637"
                              z3="0.03447912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45958733"
                              y3="0.00193496"
                              z3="-0.00518959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71120175"
                              y3="2.14916558"
                              z3="-0.02383105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86704214"
                              y3="0.99541868"
                              z3="0.22905792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84112651"
                              y3="-0.2908518"
                              z3="-0.99673725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86386249"
                              y3="-0.71724722"
                              z3="0.72283178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1577,-1.208,.0108;-1.8667,-.0052,-.006;-1.1677,1.2013,-.0137;.2284,1.2038,-.0057;.9526,.0056,.0089;.2362,-1.2,.0188;-1.6949,-2.1595,.0199;-2.959,-.0096,-.0106;.7665,2.1559,-.0094;.782,-2.1477,.0345;2.4596,.0019,-.0052;-1.7112,2.1492,-.0238;2.867,.9954,.2291;2.8411,-.2909,-.9967;2.8639,-.7172,.7228;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283073497031</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000348254882 0.000083079211 0.013204400898 0.003681201619</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="39">0.000064174 0.005496620 0.011878605 0.015232384 0.021771195 0.032818764 0.038253583 0.050869725 0.051433439 0.054395263 0.057792069 0.070670593 0.073634955 0.096377813 0.098176250 0.102882946 0.110274301 0.118290339 0.132062500 0.184390393 0.209761948 0.210412878 0.229458589 0.243252334 0.322057412 0.378777934 0.446916979 0.580629469 0.696334067 0.782680294 0.821735639 0.838232160 0.875274547 0.957529334 1.049654032 1.136195268 1.162691299 1.336921332 1.464265842</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="-1.15784168"
                              y3="-1.2080526"
                              z3="0.01278629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86666522"
                              y3="-0.00520905"
                              z3="-0.00633696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16761003"
                              y3="1.20126267"
                              z3="-0.01577456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22850057"
                              y3="1.20368865"
                              z3="-0.00735817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95257486"
                              y3="0.00532709"
                              z3="0.00944411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.2361518"
                              y3="-1.20015187"
                              z3="0.0212551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.6950717"
                              y3="-2.1594752"
                              z3="0.02341569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95896427"
                              y3="-0.00958267"
                              z3="-0.01118129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76661858"
                              y3="2.15567208"
                              z3="-0.0123169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78183157"
                              y3="-2.1478776"
                              z3="0.03880854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45958446"
                              y3="0.00195676"
                              z3="-0.00523063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71101687"
                              y3="2.14911932"
                              z3="-0.0275988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86704282"
                              y3="0.99247709"
                              z3="0.24151117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84062931"
                              y3="-0.2776474"
                              z3="-1.00086147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8643422"
                              y3="-0.72661507"
                              z3="0.71311587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1578,-1.2081,.0128;-1.8667,-.0052,-.0063;-1.1676,1.2013,-.0158;.2285,1.2037,-.0074;.9526,.0053,.0094;.2362,-1.2002,.0213;-1.6951,-2.1595,.0234;-2.959,-.0096,-.0112;.7666,2.1557,-.0123;.7818,-2.1479,.0388;2.4596,.002,-.0052;-1.711,2.1491,-.0276;2.867,.9925,.2415;2.8406,-.2776,-1.0009;2.8643,-.7266,.7131;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283073688049</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000333213353 0.000100779239 0.011535671295 0.003185449811</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="39">0.000075841 0.005497067 0.011872029 0.015232401 0.021768664 0.032817851 0.038246756 0.050868461 0.051431282 0.054382996 0.057785585 0.070658810 0.073587924 0.096375191 0.098175883 0.102873835 0.110269077 0.118290383 0.131502308 0.183830858 0.198841150 0.209800252 0.229457270 0.243146429 0.322058883 0.353554259 0.446832401 0.545956442 0.695008267 0.727868600 0.821599915 0.837723035 0.874946390 0.951603947 1.045209491 1.135469684 1.162660879 1.336768374 1.463023663</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="-1.15795079"
                              y3="-1.2080638"
                              z3="0.01450423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86666168"
                              y3="-0.00523789"
                              z3="-0.00658158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16749406"
                              y3="1.20119653"
                              z3="-0.01758896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.2285712"
                              y3="1.20353219"
                              z3="-0.00881553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95258067"
                              y3="0.00510944"
                              z3="0.00986053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23608611"
                              y3="-1.20025633"
                              z3="0.02331555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69523715"
                              y3="-2.15943591"
                              z3="0.02648619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95895992"
                              y3="-0.00952785"
                              z3="-0.01163894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76676674"
                              y3="2.1554687"
                              z3="-0.0149217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78165804"
                              y3="-2.14800538"
                              z3="0.04249874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.4595831"
                              y3="0.00197664"
                              z3="-0.00526237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71083808"
                              y3="2.14906949"
                              z3="-0.03085291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86703283"
                              y3="0.98965482"
                              z3="0.25225182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.84023759"
                              y3="-0.26611173"
                              z3="-1.00409936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86473183"
                              y3="-0.73447673"
                              z3="0.70452228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.158,-1.2081,.0145;-1.8667,-.0052,-.0066;-1.1675,1.2012,-.0176;.2286,1.2035,-.0088;.9526,.0051,.0099;.2361,-1.2003,.0233;-1.6952,-2.1594,.0265;-2.959,-.0095,-.0116;.7668,2.1555,-.0149;.7817,-2.148,.0425;2.4596,.002,-.0053;-1.7108,2.1491,-.0309;2.867,.9897,.2523;2.8402,-.2661,-1.0041;2.8647,-.7345,.7045;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283073976809</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000187674264 0.000055056943 0.016695468085 0.004617438459</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="39">0.000038195 0.005494453 0.011870454 0.015232524 0.021768665 0.032814175 0.038200768 0.050867220 0.051424191 0.054377186 0.057783149 0.070659630 0.073426632 0.096370454 0.098175549 0.102869468 0.110268125 0.118173108 0.127845278 0.158361624 0.185549983 0.209798168 0.229433290 0.243046761 0.305382265 0.322063565 0.446762412 0.499785192 0.684817804 0.701617197 0.821620750 0.837264593 0.875057173 0.947933031 1.042289907 1.134958537 1.162654871 1.336668474 1.462424073</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="-1.15810247"
                              y3="-1.20808001"
                              z3="0.01699019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86665772"
                              y3="-0.00528008"
                              z3="-0.00691828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16733485"
                              y3="1.20110512"
                              z3="-0.02022176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22866646"
                              y3="1.20332126"
                              z3="-0.0109573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95258738"
                              y3="0.00481264"
                              z3="0.01044059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23599474"
                              y3="-1.20039545"
                              z3="0.02627708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69546398"
                              y3="-2.15938314"
                              z3="0.03093753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95895504"
                              y3="-0.00945239"
                              z3="-0.01225115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76696358"
                              y3="2.15519565"
                              z3="-0.0187485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78142766"
                              y3="-2.14817032"
                              z3="0.04781089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.4595799"
                              y3="0.00199793"
                              z3="-0.00529303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71059879"
                              y3="2.1489956"
                              z3="-0.03555975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86703311"
                              y3="0.98558292"
                              z3="0.26785806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83969471"
                              y3="-0.24941626"
                              z3="-1.00881367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86527173"
                              y3="-0.74594127"
                              z3="0.69212708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1581,-1.2081,.017;-1.8667,-.0053,-.0069;-1.1673,1.2011,-.0202;.2287,1.2033,-.011;.9526,.0048,.0104;.236,-1.2004,.0263;-1.6955,-2.1594,.0309;-2.959,-.0095,-.0123;.767,2.1552,-.0187;.7814,-2.1482,.0478;2.4596,.002,-.0053;-1.7106,2.149,-.0356;2.867,.9856,.2679;2.8397,-.2494,-1.0088;2.8653,-.7459,.6921;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283074195830</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000308688264 0.000090763389 0.024195452082 0.006630274337</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="39">0.000045100 0.005486477 0.011873933 0.015232474 0.021768853 0.032808814 0.038180621 0.050867499 0.051421855 0.054380857 0.057781375 0.070657229 0.073421528 0.096376374 0.098176830 0.102869323 0.110253726 0.118000725 0.127406984 0.155301415 0.185496828 0.209797955 0.229419286 0.243061238 0.303202135 0.322069568 0.446759999 0.497952048 0.684293664 0.701738474 0.821617557 0.837143062 0.875046097 0.947694550 1.042034486 1.134946342 1.162652925 1.336661689 1.462143575</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="-1.1583439"
                              y3="-1.20809647"
                              z3="0.0205732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666521"
                              y3="-0.00534606"
                              z3="-0.00736107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16708215"
                              y3="1.20095087"
                              z3="-0.02398899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22881879"
                              y3="1.20297463"
                              z3="-0.01407488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95259818"
                              y3="0.00433987"
                              z3="0.01120294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23584947"
                              y3="-1.20060976"
                              z3="0.03048427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69582637"
                              y3="-2.15928301"
                              z3="0.0373486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95894801"
                              y3="-0.00933365"
                              z3="-0.01306885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76727949"
                              y3="2.15474363"
                              z3="-0.02432594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78105689"
                              y3="-2.14842108"
                              z3="0.05535567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45957667"
                              y3="0.00203407"
                              z3="-0.00534324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.71021299"
                              y3="2.14886658"
                              z3="-0.0423057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86700914"
                              y3="0.97913878"
                              z3="0.2901464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83897942"
                              y3="-0.22522081"
                              z3="-1.01487555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86600389"
                              y3="-0.7618454"
                              z3="0.67391114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1583,-1.2081,.0206;-1.8667,-.0053,-.0074;-1.1671,1.201,-.024;.2288,1.203,-.0141;.9526,.0043,.0112;.2358,-1.2006,.0305;-1.6958,-2.1593,.0373;-2.9589,-.0093,-.0131;.7673,2.1547,-.0243;.7811,-2.1484,.0554;2.4596,.002,-.0053;-1.7102,2.1489,-.0423;2.867,.9791,.2901;2.839,-.2252,-1.0149;2.866,-.7618,.6739;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283074678330</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000236385097 0.000069573944 0.013841353990 0.003768471304</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="39">0.000053625 0.005479789 0.011870938 0.015232494 0.021768666 0.032801961 0.038122093 0.050865063 0.051412076 0.054381675 0.057774032 0.070654305 0.073190870 0.096366506 0.098176492 0.102856960 0.110061314 0.113050145 0.119356407 0.140332689 0.185228289 0.209797872 0.229414663 0.243014519 0.288612145 0.322065394 0.446725417 0.486919806 0.679150762 0.700302887 0.821666826 0.837099193 0.875209648 0.946891803 1.041390806 1.134836074 1.162656224 1.336634225 1.462092596</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="-1.1584861"
                              y3="-1.20810207"
                              z3="0.02261526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86664885"
                              y3="-0.00538759"
                              z3="-0.00758124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16693382"
                              y3="1.20085489"
                              z3="-0.02612283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22890656"
                              y3="1.20276992"
                              z3="-0.01588658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95260308"
                              y3="0.00406647"
                              z3="0.0115819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23576415"
                              y3="-1.20072583"
                              z3="0.03283735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69603866"
                              y3="-2.15921587"
                              z3="0.04100158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95894408"
                              y3="-0.00926431"
                              z3="-0.01347557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76746402"
                              y3="2.15447172"
                              z3="-0.02757141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78085122"
                              y3="-2.14854619"
                              z3="0.05957891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45957353"
                              y3="0.00205539"
                              z3="-0.00536531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70999206"
                              y3="2.14877651"
                              z3="-0.0461232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.8670001"
                              y3="0.97512714"
                              z3="0.30275006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83861155"
                              y3="-0.21137946"
                              z3="-1.01790745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86637578"
                              y3="-0.77060854"
                              z3="0.6633465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1585,-1.2081,.0226;-1.8666,-.0054,-.0076;-1.1669,1.2009,-.0261;.2289,1.2028,-.0159;.9526,.0041,.0116;.2358,-1.2007,.0328;-1.696,-2.1592,.041;-2.9589,-.0093,-.0135;.7675,2.1545,-.0276;.7809,-2.1485,.0596;2.4596,.0021,-.0054;-1.71,2.1488,-.0461;2.867,.9751,.3028;2.8386,-.2114,-1.0179;2.8664,-.7706,.6633;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283075002953</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000046015409 0.000014240337 0.019827037847 0.005420228879</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000391173312 0.000260782208</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000006771 0.005482617 0.011874028 0.015232476 0.021768461 0.032810537 0.038197746 0.050862348 0.051425452 0.054380318 0.057789473 0.070651214 0.073450884 0.096372117 0.098175967 0.102873730 0.110237624 0.118178738 0.128717582 0.162220431 0.185658196 0.209798371 0.229429731 0.243098240 0.309168067 0.322066621 0.446815205 0.502768826 0.686290668 0.702325869 0.821686901 0.837347991 0.875238892 0.948076497 1.042389432 1.134979786 1.162663367 1.336685441 1.462489188</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="-1.15868321"
                              y3="-1.20811639"
                              z3="0.02554752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86664296"
                              y3="-0.005445"
                              z3="-0.00792284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16672666"
                              y3="1.20072675"
                              z3="-0.02919731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.229029"
                              y3="1.20249064"
                              z3="-0.01846798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95260925"
                              y3="0.00368781"
                              z3="0.01215835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23564409"
                              y3="-1.20089234"
                              z3="0.03624737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69633577"
                              y3="-2.15913052"
                              z3="0.04625202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95893742"
                              y3="-0.00916201"
                              z3="-0.0141021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7677248"
                              y3="2.15409775"
                              z3="-0.03218578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78057169"
                              y3="-2.14872489"
                              z3="0.06570355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45956816"
                              y3="0.00208443"
                              z3="-0.00540413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.7096895"
                              y3="2.14865578"
                              z3="-0.05161676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86698256"
                              y3="0.96961327"
                              z3="0.32093709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83806292"
                              y3="-0.19155242"
                              z3="-1.02258534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86692946"
                              y3="-0.78344068"
                              z3="0.64831432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1587,-1.2081,.0255;-1.8666,-.0054,-.0079;-1.1667,1.2007,-.0292;.229,1.2025,-.0185;.9526,.0037,.0122;.2356,-1.2009,.0362;-1.6963,-2.1591,.0463;-2.9589,-.0092,-.0141;.7677,2.1541,-.0322;.7806,-2.1487,.0657;2.4596,.0021,-.0054;-1.7097,2.1487,-.0516;2.867,.9696,.3209;2.8381,-.1916,-1.0226;2.8669,-.7834,.6483;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283075089204</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000501680294 0.000153450805 0.029088072247 0.007874501515</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="39">0.000035517 0.005482314 0.011875362 0.015232215 0.021768467 0.032810113 0.038226768 0.050863627 0.051431826 0.054368178 0.057788555 0.070638041 0.073516026 0.096382831 0.098177336 0.102874637 0.110242115 0.118179579 0.130574687 0.179111427 0.187647691 0.209798140 0.229416244 0.243186708 0.322016552 0.329298412 0.446905630 0.520316693 0.692209718 0.707208235 0.821719950 0.837291854 0.875261794 0.949610110 1.043673502 1.135099684 1.162676827 1.336761619 1.462994549</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="-1.15899239"
                              y3="-1.20812638"
                              z3="0.02982805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666345"
                              y3="-0.00554069"
                              z3="-0.00830842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16640416"
                              y3="1.20051023"
                              z3="-0.03364216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22921656"
                              y3="1.20204722"
                              z3="-0.02236097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.9526151"
                              y3="0.00310595"
                              z3="0.01280045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23545547"
                              y3="-1.20112706"
                              z3="0.04106383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69679985"
                              y3="-2.15897181"
                              z3="0.05392574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892833"
                              y3="-0.00900257"
                              z3="-0.01480003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76813008"
                              y3="2.1534913"
                              z3="-0.0391472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.780163"
                              y3="-2.14894657"
                              z3="0.0743739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955809"
                              y3="0.00212547"
                              z3="-0.00544774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70923039"
                              y3="2.14842816"
                              z3="-0.05954522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86694615"
                              y3="0.96048065"
                              z3="0.34714698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83744298"
                              y3="-0.16246435"
                              z3="-1.02803156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8675686"
                              y3="-0.80111737"
                              z3="0.62582235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.159,-1.2081,.0298;-1.8666,-.0055,-.0083;-1.1664,1.2005,-.0336;.2292,1.202,-.0224;.9526,.0031,.0128;.2355,-1.2011,.0411;-1.6968,-2.159,.0539;-2.9589,-.009,-.0148;.7681,2.1535,-.0391;.7802,-2.1489,.0744;2.4596,.0021,-.0054;-1.7092,2.1484,-.0595;2.8669,.9605,.3471;2.8374,-.1625,-1.028;2.8676,-.8011,.6258;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283075650377</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000498735356 0.000159528787 0.000673170325 0.000162326283</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="39">0.000117530 0.005478312 0.011874096 0.015232175 0.021766830 0.032809433 0.038233638 0.050858540 0.051433655 0.054355432 0.057790106 0.070629241 0.073463630 0.096382716 0.098176460 0.102880732 0.110221406 0.118160917 0.130006675 0.175619374 0.186548442 0.209797776 0.229411058 0.243182065 0.321806096 0.323513705 0.446937082 0.515296919 0.690795271 0.703505789 0.821767033 0.837367929 0.875318688 0.949523902 1.043746753 1.135014953 1.162692271 1.336769635 1.463850714</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="-1.15899953"
                              y3="-1.20811962"
                              z3="0.02981684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666348"
                              y3="-0.00554526"
                              z3="-0.00825653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16639788"
                              y3="1.20049726"
                              z3="-0.03360675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.2292189"
                              y3="1.20203247"
                              z3="-0.02240145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95261381"
                              y3="0.00309648"
                              z3="0.01270845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.2354517"
                              y3="-1.20112072"
                              z3="0.04097757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69680925"
                              y3="-2.15895524"
                              z3="0.05390703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892883"
                              y3="-0.00900043"
                              z3="-0.01470652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76813893"
                              y3="2.15346518"
                              z3="-0.0392215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78016408"
                              y3="-2.14892711"
                              z3="0.07422423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955752"
                              y3="0.00212718"
                              z3="-0.00544509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70922518"
                              y3="2.14840564"
                              z3="-0.05948166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86694192"
                              y3="0.95999913"
                              z3="0.34688562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83752491"
                              y3="-0.16250883"
                              z3="-1.02735839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86749013"
                              y3="-0.80055394"
                              z3="0.62563613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.159,-1.2081,.0298;-1.8666,-.0055,-.0083;-1.1664,1.2005,-.0336;.2292,1.202,-.0224;.9526,.0031,.0127;.2355,-1.2011,.041;-1.6968,-2.159,.0539;-2.9589,-.009,-.0147;.7681,2.1535,-.0392;.7802,-2.1489,.0742;2.4596,.0021,-.0054;-1.7092,2.1484,-.0595;2.8669,.96,.3469;2.8375,-.1625,-1.0274;2.8675,-.8006,.6256;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283075945142</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000175112289 0.000051668677 0.005497243873 0.001491512216</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="39">0.000243220 0.005482145 0.011871626 0.015230683 0.021763377 0.032810857 0.038223935 0.050858745 0.051429663 0.054349555 0.057745280 0.070629451 0.073573057 0.096381998 0.098175782 0.102860922 0.110237549 0.118218974 0.131383819 0.183579722 0.196515784 0.209799130 0.229425675 0.243213443 0.322052681 0.349782018 0.446812973 0.541523416 0.694779931 0.724041864 0.821459710 0.837580046 0.874793824 0.951121876 1.044664900 1.135360137 1.162634980 1.336768420 1.461212132</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="-1.15905665"
                              y3="-1.20811293"
                              z3="0.030631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.8666355"
                              y3="-0.00556007"
                              z3="-0.00833873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16634023"
                              y3="1.20045383"
                              z3="-0.03444779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22925456"
                              y3="1.20194069"
                              z3="-0.02310988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95261802"
                              y3="0.00297977"
                              z3="0.0128628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23542104"
                              y3="-1.20116689"
                              z3="0.04190987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69689042"
                              y3="-2.15891989"
                              z3="0.0553556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892874"
                              y3="-0.00898349"
                              z3="-0.01487287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76821074"
                              y3="2.15334963"
                              z3="-0.04049735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.78005874"
                              y3="-2.14898942"
                              z3="0.07588324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955882"
                              y3="0.00214183"
                              z3="-0.00545734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70912437"
                              y3="2.14837371"
                              z3="-0.06100937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86694328"
                              y3="0.95834444"
                              z3="0.3518488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83737443"
                              y3="-0.15701159"
                              z3="-1.02847168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8676427"
                              y3="-0.80394745"
                              z3="0.6213917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1591,-1.2081,.0306;-1.8666,-.0056,-.0083;-1.1663,1.2005,-.0344;.2293,1.2019,-.0231;.9526,.003,.0129;.2354,-1.2012,.0419;-1.6969,-2.1589,.0554;-2.9589,-.009,-.0149;.7682,2.1533,-.0405;.7801,-2.149,.0759;2.4596,.0021,-.0055;-1.7091,2.1484,-.061;2.8669,.9583,.3518;2.8374,-.157,-1.0285;2.8676,-.8039,.6214;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076091036</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000018853149 0.000006173772 0.007963050062 0.002148388890</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000954747663 0.000636498442</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000017003 0.005485955 0.011872081 0.015232005 0.021761519 0.032814383 0.038224582 0.050856633 0.051430165 0.054362719 0.057757873 0.070631190 0.073617800 0.096381665 0.098175293 0.102865482 0.110267050 0.118285510 0.131626210 0.184071961 0.203215938 0.209806666 0.229461881 0.243233354 0.322062164 0.364053763 0.446829360 0.560201337 0.695631426 0.747372165 0.821536114 0.837450094 0.875001123 0.953211748 1.046172112 1.135712981 1.162644468 1.336795209 1.461341512</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="-1.15914212"
                              y3="-1.20810623"
                              z3="0.03180493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86663513"
                              y3="-0.005584"
                              z3="-0.00843388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.1662527"
                              y3="1.20038886"
                              z3="-0.03565688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22930726"
                              y3="1.20180772"
                              z3="-0.02416957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95262187"
                              y3="0.00281139"
                              z3="0.01303862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23537251"
                              y3="-1.20123133"
                              z3="0.04322076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69701472"
                              y3="-2.1588669"
                              z3="0.057449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892775"
                              y3="-0.00894944"
                              z3="-0.0150587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76832152"
                              y3="2.15317371"
                              z3="-0.04240225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77992555"
                              y3="-2.14906165"
                              z3="0.07822673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955885"
                              y3="0.0021571"
                              z3="-0.00546544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70898464"
                              y3="2.14831396"
                              z3="-0.06318705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.8669352"
                              y3="0.95576167"
                              z3="0.35896441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83719887"
                              y3="-0.14904854"
                              z3="-1.02983677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86782184"
                              y3="-0.80867416"
                              z3="0.61518407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1591,-1.2081,.0318;-1.8666,-.0056,-.0084;-1.1663,1.2004,-.0357;.2293,1.2018,-.0242;.9526,.0028,.013;.2354,-1.2012,.0432;-1.697,-2.1589,.0574;-2.9589,-.0089,-.0151;.7683,2.1532,-.0424;.7799,-2.1491,.0782;2.4596,.0022,-.0055;-1.709,2.1483,-.0632;2.8669,.9558,.359;2.8372,-.149,-1.0298;2.8678,-.8087,.6152;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076238486</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000113567153 0.000030416150 0.011531271692 0.003107133975</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="39">0.000027239 0.005488137 0.011869747 0.015231182 0.021757049 0.032814222 0.038231199 0.050857205 0.051428156 0.054366895 0.057736315 0.070637098 0.073700127 0.096390693 0.098174691 0.102825444 0.110251607 0.118289765 0.132458753 0.184520654 0.209791564 0.219845882 0.229581103 0.243320278 0.322069414 0.402495642 0.446838475 0.611512277 0.696120423 0.821448588 0.834845938 0.874567648 0.915956547 1.006302066 1.091034570 1.148099127 1.162667735 1.337125729 1.459408635</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="-1.15926682"
                              y3="-1.20809794"
                              z3="0.03350362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86663405"
                              y3="-0.00561925"
                              z3="-0.00856275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.1661245"
                              y3="1.20029426"
                              z3="-0.03740377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22938377"
                              y3="1.20161516"
                              z3="-0.02571666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95262634"
                              y3="0.00256827"
                              z3="0.01327453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23530057"
                              y3="-1.20132386"
                              z3="0.04510501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69719772"
                              y3="-2.15878944"
                              z3="0.06047879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892607"
                              y3="-0.00889494"
                              z3="-0.01530888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76848529"
                              y3="2.15291432"
                              z3="-0.04518297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.7797415"
                              y3="-2.14915906"
                              z3="0.08159859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955795"
                              y3="0.0021783"
                              z3="-0.00547496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70878562"
                              y3="2.14822192"
                              z3="-0.06632695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.8669173"
                              y3="0.95194495"
                              z3="0.36923884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83695918"
                              y3="-0.13751727"
                              z3="-1.03170889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86806928"
                              y3="-0.81544323"
                              z3="0.60616444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1593,-1.2081,.0335;-1.8666,-.0056,-.0086;-1.1661,1.2003,-.0374;.2294,1.2016,-.0257;.9526,.0026,.0133;.2353,-1.2013,.0451;-1.6972,-2.1588,.0605;-2.9589,-.0089,-.0153;.7685,2.1529,-.0452;.7797,-2.1492,.0816;2.4596,.0022,-.0055;-1.7088,2.1482,-.0663;2.8669,.9519,.3692;2.837,-.1375,-1.0317;2.8681,-.8154,.6062;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076406274</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000232333028 0.000072504351 0.016597264774 0.004462216421</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="39">0.000059649 0.005486074 0.011867759 0.015228859 0.021746058 0.032810908 0.038224496 0.050852140 0.051425268 0.054336471 0.057696559 0.070631932 0.073683843 0.096390850 0.098172314 0.102778358 0.110247067 0.118249149 0.132416132 0.184488135 0.209790497 0.218444941 0.229539142 0.243301740 0.322069608 0.399017076 0.446819628 0.605722786 0.695734672 0.821317008 0.834107135 0.873784733 0.903278249 0.989718889 1.067689728 1.141251886 1.162632825 1.336966126 1.457265279</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="-1.15945015"
                              y3="-1.20808284"
                              z3="0.03594917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86663298"
                              y3="-0.00567041"
                              z3="-0.0087333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16593687"
                              y3="1.20015281"
                              z3="-0.03990826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22949596"
                              y3="1.20132837"
                              z3="-0.02795209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263275"
                              y3="0.00221012"
                              z3="0.01358923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23519498"
                              y3="-1.20145869"
                              z3="0.0477952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.6974672"
                              y3="-2.15867062"
                              z3="0.06483937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892407"
                              y3="-0.00881517"
                              z3="-0.01564738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76872714"
                              y3="2.15252682"
                              z3="-0.04920273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77946701"
                              y3="-2.14930194"
                              z3="0.08640871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955712"
                              y3="0.00221251"
                              z3="-0.00549146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70849216"
                              y3="2.148084"
                              z3="-0.07083572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.8668833"
                              y3="0.94629629"
                              z3="0.38394598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83663775"
                              y3="-0.12092"
                              z3="-1.03418811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86841387"
                              y3="-0.82499906"
                              z3="0.59310939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1595,-1.2081,.0359;-1.8666,-.0057,-.0087;-1.1659,1.2002,-.0399;.2295,1.2013,-.028;.9526,.0022,.0136;.2352,-1.2015,.0478;-1.6975,-2.1587,.0648;-2.9589,-.0088,-.0156;.7687,2.1525,-.0492;.7795,-2.1493,.0864;2.4596,.0022,-.0055;-1.7085,2.1481,-.0708;2.8669,.9463,.3839;2.8366,-.1209,-1.0342;2.8684,-.825,.5931;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076504065</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000482386410 0.000141983475 0.001488259188 0.000412575628</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="39">0.000115792 0.005485251 0.011867599 0.015228725 0.021744770 0.032811561 0.038227574 0.050848688 0.051425266 0.054333400 0.057694064 0.070626978 0.073676979 0.096390224 0.098171950 0.102775565 0.110249570 0.118255103 0.132391855 0.184492328 0.209791515 0.219132384 0.229557139 0.243292217 0.322069573 0.400498979 0.446816308 0.608303873 0.695819322 0.821292943 0.834152568 0.873791874 0.909516918 0.996933684 1.076183312 1.143220330 1.162641209 1.337019020 1.456982462</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="-1.1594367"
                              y3="-1.20808163"
                              z3="0.03573009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86663327"
                              y3="-0.00566632"
                              z3="-0.00870188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16595103"
                              y3="1.20016094"
                              z3="-0.03967488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22948759"
                              y3="1.20134665"
                              z3="-0.0277644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263199"
                              y3="0.00223639"
                              z3="0.01353471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.2352027"
                              y3="-1.20144696"
                              z3="0.04753115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69744785"
                              y3="-2.15867488"
                              z3="0.06444677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892449"
                              y3="-0.00882047"
                              z3="-0.01559093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7687109"
                              y3="2.15254938"
                              z3="-0.04886748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77948759"
                              y3="-2.14928805"
                              z3="0.08593373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955744"
                              y3="0.00221123"
                              z3="-0.0054887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70851395"
                              y3="2.14808984"
                              z3="-0.07041853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86687951"
                              y3="0.94664755"
                              z3="0.3825484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83668817"
                              y3="-0.12240826"
                              z3="-1.03375207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86836782"
                              y3="-0.82396322"
                              z3="0.59421199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1594,-1.2081,.0357;-1.8666,-.0057,-.0087;-1.166,1.2002,-.0397;.2295,1.2013,-.0278;.9526,.0022,.0135;.2352,-1.2014,.0475;-1.6974,-2.1587,.0644;-2.9589,-.0088,-.0156;.7687,2.1525,-.0489;.7795,-2.1493,.0859;2.4596,.0022,-.0055;-1.7085,2.1481,-.0704;2.8669,.9466,.3825;2.8367,-.1224,-1.0338;2.8684,-.824,.5942;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076690968</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</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">0.000215309263 0.000063831108 0.005585977651 0.001490382538</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="39">0.000097231 0.005484513 0.011868746 0.015232520 0.021753503 0.032807470 0.038233011 0.050848915 0.051432636 0.054371088 0.057787771 0.070621932 0.073582721 0.096390139 0.098175454 0.102848324 0.110259902 0.118190088 0.131404375 0.183570491 0.196552079 0.209800702 0.229443467 0.243224646 0.322063428 0.349799971 0.446968644 0.540930273 0.694631560 0.724831466 0.821693863 0.837680048 0.874931362 0.950948431 1.044432757 1.135383934 1.162676221 1.336786307 1.460870612</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="-1.15950358"
                              y3="-1.20808186"
                              z3="0.03654857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86663101"
                              y3="-0.00568687"
                              z3="-0.00873009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16588144"
                              y3="1.20011074"
                              z3="-0.04050682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22952718"
                              y3="1.20124848"
                              z3="-0.02855898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263085"
                              y3="0.00211448"
                              z3="0.01357592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23515986"
                              y3="-1.20149218"
                              z3="0.04838578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69755145"
                              y3="-2.15863223"
                              z3="0.0659165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892259"
                              y3="-0.00877743"
                              z3="-0.01563757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76880402"
                              y3="2.15240443"
                              z3="-0.05028856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77941531"
                              y3="-2.14931796"
                              z3="0.0874754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955447"
                              y3="0.00221882"
                              z3="-0.00549068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70842354"
                              y3="2.14802565"
                              z3="-0.07189431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86684665"
                              y3="0.94450169"
                              z3="0.38740184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83663969"
                              y3="-0.11682228"
                              z3="-1.03425776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86844202"
                              y3="-0.8269213"
                              z3="0.58973876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1595,-1.2081,.0365;-1.8666,-.0057,-.0087;-1.1659,1.2001,-.0405;.2295,1.2012,-.0286;.9526,.0021,.0136;.2352,-1.2015,.0484;-1.6976,-2.1586,.0659;-2.9589,-.0088,-.0156;.7688,2.1524,-.0503;.7794,-2.1493,.0875;2.4596,.0022,-.0055;-1.7084,2.148,-.0719;2.8668,.9445,.3874;2.8366,-.1168,-1.0343;2.8684,-.8269,.5897;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076832403</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000016020985 0.000005473277 0.008032552491 0.002152202578</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.001123526390 0.000749017593</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000025727 0.005479314 0.011865440 0.015230831 0.021748264 0.032808062 0.038230099 0.050845427 0.051434156 0.054340055 0.057758057 0.070611711 0.073545470 0.096391959 0.098175461 0.102823288 0.110201255 0.118204847 0.130990635 0.182999246 0.192856826 0.209800486 0.229436438 0.243265404 0.322055147 0.342595530 0.446994562 0.534311021 0.694589029 0.715580966 0.821821446 0.837414663 0.875390617 0.950725644 1.044381586 1.135232516 1.162678706 1.336814490 1.460509291</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="-1.15959575"
                              y3="-1.2080798"
                              z3="0.03772834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86662903"
                              y3="-0.00571395"
                              z3="-0.00879638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16578645"
                              y3="1.20004142"
                              z3="-0.04171282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22958282"
                              y3="1.20111001"
                              z3="-0.02966744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263135"
                              y3="0.00194122"
                              z3="0.01368604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23510275"
                              y3="-1.20155807"
                              z3="0.04965501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69769121"
                              y3="-2.15857433"
                              z3="0.06803181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95892067"
                              y3="-0.0087262"
                              z3="-0.01575908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76892851"
                              y3="2.15220942"
                              z3="-0.05227317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77929533"
                              y3="-2.14937549"
                              z3="0.08975663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45955177"
                              y3="0.00223292"
                              z3="-0.00550081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70828953"
                              y3="2.14794772"
                              z3="-0.07404937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86681173"
                              y3="0.94162565"
                              z3="0.39446918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83652899"
                              y3="-0.10878973"
                              z3="-1.03527221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86858581"
                              y3="-0.83139861"
                              z3="0.58338222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1596,-1.2081,.0377;-1.8666,-.0057,-.0088;-1.1658,1.2,-.0417;.2296,1.2011,-.0297;.9526,.0019,.0137;.2351,-1.2016,.0497;-1.6977,-2.1586,.068;-2.9589,-.0087,-.0158;.7689,2.1522,-.0523;.7793,-2.1494,.0898;2.4596,.0022,-.0055;-1.7083,2.1479,-.074;2.8668,.9416,.3945;2.8365,-.1088,-1.0353;2.8686,-.8314,.5834;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283076937651</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</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">0.000080625696 0.000024552330 0.011605880570 0.003101563260</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="39">0.000033506 0.005478551 0.011866450 0.015232545 0.021750499 0.032807386 0.038240570 0.050844013 0.051436438 0.054338956 0.057774145 0.070601085 0.073520149 0.096392242 0.098175124 0.102838845 0.110215069 0.118189508 0.130702445 0.182640059 0.191600721 0.209800394 0.229424572 0.243237959 0.322039115 0.339866507 0.447027005 0.532803508 0.694714434 0.711377197 0.821838381 0.836904668 0.875142665 0.950868355 1.044820306 1.135183336 1.162702491 1.336836818 1.462590586</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="-1.15973214"
                              y3="-1.20807458"
                              z3="0.03943306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86662634"
                              y3="-0.00575286"
                              z3="-0.00887641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16564644"
                              y3="1.19993741"
                              z3="-0.04344762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22966531"
                              y3="1.2009021"
                              z3="-0.03128248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263198"
                              y3="0.00168389"
                              z3="0.01381829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23501811"
                              y3="-1.20165525"
                              z3="0.05146537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69789866"
                              y3="-2.15848436"
                              z3="0.07108871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95891806"
                              y3="-0.00864909"
                              z3="-0.01590719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76911503"
                              y3="2.15191507"
                              z3="-0.05516454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77911599"
                              y3="-2.14946078"
                              z3="0.09300893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45954854"
                              y3="0.00225471"
                              z3="-0.00551589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70809088"
                              y3="2.14783009"
                              z3="-0.07715095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86674518"
                              y3="0.93733347"
                              z3="0.40461063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83639405"
                              y3="-0.09718385"
                              z3="-1.03655039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86878476"
                              y3="-0.8377038"
                              z3="0.57414846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1597,-1.2081,.0394;-1.8666,-.0058,-.0089;-1.1656,1.1999,-.0434;.2297,1.2009,-.0313;.9526,.0017,.0138;.235,-1.2017,.0515;-1.6979,-2.1585,.0711;-2.9589,-.0086,-.0159;.7691,2.1519,-.0552;.7791,-2.1495,.093;2.4595,.0023,-.0055;-1.7081,2.1478,-.0772;2.8667,.9373,.4046;2.8364,-.0972,-1.0366;2.8688,-.8377,.5741;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283077059626</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000095375711 0.000032415408 0.014244633927 0.003797513320</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="39">0.000049117 0.005462982 0.011861343 0.015232788 0.021742541 0.032802323 0.038196732 0.050836378 0.051438876 0.054213585 0.057721877 0.070517880 0.073144035 0.096361745 0.098152861 0.102731266 0.109241848 0.117128122 0.120654837 0.146771586 0.185175292 0.209799549 0.229401105 0.243212577 0.293540435 0.322102124 0.447044344 0.492444212 0.679460938 0.698389856 0.821954561 0.836500256 0.875309263 0.948467138 1.042981868 1.134739318 1.162718754 1.336788112 1.464346377</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="-1.15990277"
                              y3="-1.20806384"
                              z3="0.04152644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86662319"
                              y3="-0.00580029"
                              z3="-0.00894897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16547156"
                              y3="1.19980413"
                              z3="-0.04556715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.2297688"
                              y3="1.20063652"
                              z3="-0.03328921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263246"
                              y3="0.00135966"
                              z3="0.01393754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23491277"
                              y3="-1.20177538"
                              z3="0.05365035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69815862"
                              y3="-2.15836459"
                              z3="0.07484413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.9589151"
                              y3="-0.00855257"
                              z3="-0.01604231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.76935173"
                              y3="2.15153703"
                              z3="-0.05875553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.7788893"
                              y3="-2.14956603"
                              z3="0.09693365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45954518"
                              y3="0.00228372"
                              z3="-0.00553425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70784031"
                              y3="2.14767864"
                              z3="-0.08094204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.866644"
                              y3="0.93186822"
                              z3="0.41696872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83626522"
                              y3="-0.08293921"
                              z3="-1.03784697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86900849"
                              y3="-0.84521382"
                              z3="0.56274358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1599,-1.2081,.0415;-1.8666,-.0058,-.0089;-1.1655,1.1998,-.0456;.2298,1.2006,-.0333;.9526,.0014,.0139;.2349,-1.2018,.0537;-1.6982,-2.1584,.0748;-2.9589,-.0086,-.016;.7694,2.1515,-.0588;.7789,-2.1496,.0969;2.4595,.0023,-.0055;-1.7078,2.1477,-.0809;2.8666,.9319,.417;2.8363,-.0829,-1.0378;2.869,-.8452,.5627;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283077161344</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000058890664 0.000017887951 0.003779460613 0.001003709548</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000305651164 0.000203767442</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000044263 0.005452957 0.011854666 0.015233542 0.021747633 0.032792249 0.038132678 0.050832832 0.051438663 0.054140950 0.057712964 0.070279074 0.072498417 0.094000760 0.096769651 0.098370096 0.103054101 0.111187204 0.118570849 0.138282496 0.185036243 0.209799481 0.229392433 0.243193563 0.281226091 0.322093513 0.447047233 0.482438777 0.675062486 0.698527895 0.821993114 0.836643684 0.875507537 0.947677866 1.042294919 1.134653128 1.162729268 1.336761394 1.465908396</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="-1.15994779"
                              y3="-1.20805207"
                              z3="0.04208523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86662381"
                              y3="-0.00580975"
                              z3="-0.00895753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16542633"
                              y3="1.19976449"
                              z3="-0.04612408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22979727"
                              y3="1.20055625"
                              z3="-0.03382109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.95263462"
                              y3="0.00126632"
                              z3="0.01396652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23488864"
                              y3="-1.20180692"
                              z3="0.05422386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69822391"
                              y3="-2.15832402"
                              z3="0.07583456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95891541"
                              y3="-0.00853481"
                              z3="-0.01607088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7694153"
                              y3="2.15142723"
                              z3="-0.05971564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77881499"
                              y3="-2.14960255"
                              z3="0.09795069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45954704"
                              y3="0.00229386"
                              z3="-0.00553376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.7077614"
                              y3="2.14764107"
                              z3="-0.08195348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86661044"
                              y3="0.93034582"
                              z3="0.42019776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83622435"
                              y3="-0.07915975"
                              z3="-1.03808527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86907241"
                              y3="-0.84711298"
                              z3="0.55968108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.1599,-1.2081,.0421;-1.8666,-.0058,-.009;-1.1654,1.1998,-.0461;.2298,1.2006,-.0338;.9526,.0013,.014;.2349,-1.2018,.0542;-1.6982,-2.1583,.0758;-2.9589,-.0085,-.0161;.7694,2.1514,-.0597;.7788,-2.1496,.098;2.4595,.0023,-.0055;-1.7078,2.1476,-.082;2.8666,.9303,.4202;2.8362,-.0792,-1.0381;2.8691,-.8471,.5597;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283077175037</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000038904374 0.000012427029 0.005562491316 0.001483757835</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000462672910 0.000308448607</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="39">0.000008282 0.005469017 0.011861291 0.015232902 0.021748126 0.032803740 0.038233866 0.050837401 0.051435484 0.054340589 0.057774175 0.070588595 0.073507588 0.096374398 0.098163036 0.102833445 0.110200414 0.118197714 0.130416886 0.180378844 0.188244121 0.209800132 0.229412873 0.243213038 0.321965652 0.331721259 0.447024436 0.523722099 0.693059917 0.706964367 0.821755329 0.836620545 0.875422441 0.949894831 1.043919320 1.135124515 1.162695586 1.336805672 1.461533279</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="-1.16001141"
                              y3="-1.20803639"
                              z3="0.04290693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.86662495"
                              y3="-0.00582385"
                              z3="-0.00898484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.16536231"
                              y3="1.19970952"
                              z3="-0.04695125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="0.22983736"
                              y3="1.20044447"
                              z3="-0.03459005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="0.9526384"
                              y3="0.00113412"
                              z3="0.0140364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="0.23485544"
                              y3="-1.20185251"
                              z3="0.05509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="-1.69831482"
                              y3="-2.15827055"
                              z3="0.07729055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.95891601"
                              y3="-0.00851326"
                              z3="-0.01613858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.7695024"
                              y3="2.15127732"
                              z3="-0.061104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="0.77870717"
                              y3="-2.14965818"
                              z3="0.09948842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="2.45954969"
                              y3="0.00230815"
                              z3="-0.00553179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.70764755"
                              y3="2.1475919"
                              z3="-0.08345447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a13"
                              x3="2.86658118"
                              y3="0.92825683"
                              z3="0.42502749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.8361398"
                              y3="-0.07359726"
                              z3="-1.03863468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86917207"
                              y3="-0.85007812"
                              z3="0.55522785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                     </bondArray>
                     <formula concise="C7H8">
                        <atomArray count="7 8" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">84.0749</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,2,1,3,6,4,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15nC3C3C3C3C3C3HHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s6;s5;s3;s11;s11;s11;/rC:-1.16,-1.208,.0429;-1.8666,-.0058,-.009;-1.1654,1.1997,-.047;.2298,1.2004,-.0346;.9526,.0011,.014;.2349,-1.2019,.0551;-1.6983,-2.1583,.0773;-2.9589,-.0085,-.0161;.7695,2.1513,-.0611;.7787,-2.1497,.0995;2.4595,.0023,-.0055;-1.7076,2.1476,-.0835;2.8666,.9283,.425;2.8361,-.0736,-1.0386;2.8692,-.8501,.5552;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-271.283077179782</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</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">0.000066049677 0.000019729255 0.000125615540 0.000037861329</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="39">0.000035066 0.005467852 0.011851243 0.015215997 0.021608204 0.032778338 0.038194584 0.050765526 0.051342163 0.053655784 0.057230064 0.070598820 0.073489650 0.096376318 0.098164171 0.102263582 0.110194339 0.117898819 0.131071285 0.183109942 0.195558557 0.209801775 0.229428979 0.243222720 0.322050889 0.346542437 0.446655662 0.526941371 0.689702540 0.731074068 0.820096672 0.835815110 0.872305265 0.945942592 1.037523327 1.135451032 1.162385974 1.336393948 1.419042617</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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</module>
